LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.3 5.3 5.3 Created orthogonal box = (0 0 0) to (5.3 5.3 5.3) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 2 2 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 1 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.3 0 5.3 0 5.3 -0.00022641408 -0.33968107 -0.33968107 -0.33968107 -0.33968107 -6.8366652e-18 2.9625549e-17 6.8366652e-18 10 4 0.0023719529 5.297628 0.0023719529 5.297628 0.0023719529 5.297628 -0.0002264938 -0.29972188 -0.29972188 -0.29972188 -0.29972188 -2.7420225e-17 1.2567603e-17 5.7125468e-18 20 4 0.0044593769 5.2955406 0.0044593769 5.2955406 0.0044593769 5.2955406 -0.00022655554 -0.26391287 -0.26391287 -0.26391287 -0.26391287 1.4887807e-17 3.7792126e-17 7.2148604e-17 30 4 0.0062931412 5.2937069 0.0062931412 5.2937069 0.0062931412 5.2937069 -0.00022660318 -0.23195196 -0.23195196 -0.23195196 -0.23195196 -3.9018423e-17 4.0166023e-17 2.4099614e-17 40 4 0.0079015314 5.2920985 0.0079015314 5.2920985 0.0079015314 5.2920985 -0.00022663983 -0.20352711 -0.20352711 -0.20352711 -0.20352711 -1.3336494e-16 -9.4275217e-17 -1.270416e-16 50 4 0.0093102786 5.2906897 0.0093102786 5.2906897 0.0093102786 5.2906897 -0.00022666794 -0.17832651 -0.17832651 -0.17832651 -0.17832651 1.842462e-17 2.3030775e-18 4.0303857e-18 60 4 0.010542644 5.2894574 0.010542644 5.2894574 0.010542644 5.2894574 -0.00022668945 -0.15604628 -0.15604628 -0.15604628 -0.15604628 1.9488277e-16 2.1333321e-16 2.6637822e-16 70 4 0.011619542 5.2883805 0.011619542 5.2883805 0.011619542 5.2883805 -0.00022670588 -0.13639595 -0.13639595 -0.13639595 -0.13639595 -3.2327823e-17 2.3091302e-17 1.5586629e-17 80 4 0.012559687 5.2874403 0.012559687 5.2874403 0.012559687 5.2874403 -0.0002267184 -0.11910214 -0.11910214 -0.11910214 -0.11910214 -2.4271804e-17 -1.5025403e-17 -4.1030907e-17 90 4 0.013379759 5.2866202 0.013379759 5.2866202 0.013379759 5.2866202 -0.00022672793 -0.10391077 -0.10391077 -0.10391077 -0.10391077 -1.9088504e-16 -1.8857128e-16 -1.7989469e-16 100 4 0.014094568 5.2859054 0.014094568 5.2859054 0.014094568 5.2859054 -0.00022673517 -0.090588132 -0.090588132 -0.090588132 -0.090588132 8.1047431e-18 -6.9469226e-18 -3.4734613e-17 110 4 0.014717224 5.2852828 0.014717224 5.2852828 0.014717224 5.2852828 -0.00022674066 -0.078921108 -0.078921108 -0.078921108 -0.078921108 2.1898321e-16 1.3903696e-16 1.6510639e-16 120 4 0.015259305 5.2847407 0.015259305 5.2847407 0.015259305 5.2847407 -0.00022674482 -0.068716757 -0.068716757 -0.068716757 -0.068716757 -2.005687e-16 -2.272339e-16 -2.0868419e-16 130 4 0.015731005 5.284269 0.015731005 5.284269 0.015731005 5.284269 -0.00022674797 -0.059801464 -0.059801464 -0.059801464 -0.059801464 2.041564e-16 1.1599795e-16 1.2759775e-16 140 4 0.016141287 5.2838587 0.016141287 5.2838587 0.016141287 5.2838587 -0.00022675036 -0.052019817 -0.052019817 -0.052019817 -0.052019817 -1.0560747e-16 -1.125706e-16 -8.4137823e-17 150 4 0.016498014 5.283502 0.016498014 5.283502 0.016498014 5.283502 -0.00022675216 -0.045233309 -0.045233309 -0.045233309 -0.045233309 2.2174973e-16 1.9736887e-16 2.0839831e-16 160 4 0.016808077 5.2831919 0.016808077 5.2831919 0.016808077 5.2831919 -0.00022675352 -0.039318961 -0.039318961 -0.039318961 -0.039318961 -4.7617545e-17 3.600351e-17 2.0324562e-17 170 4 0.017077503 5.2829225 0.017077503 5.2829225 0.017077503 5.2829225 -0.00022675455 -0.034167935 -0.034167935 -0.034167935 -0.034167935 -8.1323208e-18 -8.1323208e-18 -2.7301363e-17 180 4 0.017311561 5.2826884 0.017311561 5.2826884 0.017311561 5.2826884 -0.00022675532 -0.029684173 -0.029684173 -0.029684173 -0.029684173 2.7657266e-16 2.6030368e-16 2.1440191e-16 190 4 0.01751485 5.2824851 0.01751485 5.2824851 0.01751485 5.2824851 -0.00022675591 -0.025783098 -0.025783098 -0.025783098 -0.025783098 -1.9876001e-16 -2.5687697e-16 -2.0050352e-16 200 4 0.017691382 5.2823086 0.017691382 5.2823086 0.017691382 5.2823086 -0.00022675635 -0.022390392 -0.022390392 -0.022390392 -0.022390392 2.5809123e-16 3.2087018e-16 3.2493918e-16 210 4 0.017844654 5.2821553 0.017844654 5.2821553 0.017844654 5.2821553 -0.00022675668 -0.01944087 -0.01944087 -0.01944087 -0.01944087 -1.9767195e-17 -1.0464986e-17 -5.813881e-18 220 4 0.017977712 5.2820223 0.017977712 5.2820223 0.017977712 5.2820223 -0.00022675693 -0.016877442 -0.016877442 -0.016877442 -0.016877442 -2.2096099e-17 -1.0233983e-16 -1.7444288e-18 230 4 0.018093208 5.2819068 0.018093208 5.2819068 0.018093208 5.2819068 -0.00022675712 -0.014650172 -0.014650172 -0.014650172 -0.014650172 -2.1052213e-16 -1.5352995e-16 -1.4480666e-16 240 4 0.018193448 5.2818066 0.018193448 5.2818066 0.018193448 5.2818066 -0.00022675727 -0.012715436 -0.012715436 -0.012715436 -0.012715436 -3.3733919e-17 -5.4672213e-17 -3.8968492e-17 250 4 0.018280441 5.2817196 0.018280441 5.2817196 0.018280441 5.2817196 -0.00022675737 -0.011035155 -0.011035155 -0.011035155 -0.011035155 2.3267079e-16 3.3504593e-16 3.1934065e-16 260 4 0.018355931 5.2816441 0.018355931 5.2816441 0.018355931 5.2816441 -0.00022675745 -0.009576124 -0.009576124 -0.009576124 -0.009576124 3.3740167e-17 -8.1441783e-17 -7.1552424e-17 270 4 0.018421434 5.2815786 0.018421434 5.2815786 0.018421434 5.2815786 -0.00022675751 -0.008309405 -0.008309405 -0.008309405 -0.008309405 -2.2223632e-16 -2.4783422e-16 -1.9372956e-16 280 4 0.018478268 5.2815217 0.018478268 5.2815217 0.018478268 5.2815217 -0.00022675756 -0.0072097973 -0.0072097973 -0.0072097973 -0.0072097973 -1.9781477e-17 1.1519802e-16 2.9090408e-17 290 4 0.018527578 5.2814724 0.018527578 5.2814724 0.018527578 5.2814724 -0.00022675759 -0.006255366 -0.006255366 -0.006255366 -0.006255366 -2.5833735e-16 -2.2459057e-16 -2.4553685e-16 300 4 0.018570357 5.2814296 0.018570357 5.2814296 0.018570357 5.2814296 -0.00022675762 -0.0054270276 -0.0054270276 -0.0054270276 -0.0054270276 -1.1753759e-16 -2.1878284e-16 -2.4438508e-16 310 4 0.01860747 5.2813925 0.01860747 5.2813925 0.01860747 5.2813925 -0.00022675764 -0.0047081865 -0.0047081865 -0.0047081865 -0.0047081865 9.4266806e-17 1.1055983e-16 1.0648658e-16 320 4 0.018639666 5.2813603 0.018639666 5.2813603 0.018639666 5.2813603 -0.00022675765 -0.0040844159 -0.0040844159 -0.0040844159 -0.0040844159 -2.4440439e-17 -3.1423422e-17 2.9095761e-17 330 4 0.018667596 5.2813324 0.018667596 5.2813324 0.018667596 5.2813324 -0.00022675767 -0.0035431779 -0.0035431779 -0.0035431779 -0.0035431779 -1.2802543e-17 -4.65547e-18 9.3109401e-18 340 4 0.018691823 5.2813082 0.018691823 5.2813082 0.018691823 5.2813082 -0.00022675767 -0.0030735793 -0.0030735793 -0.0030735793 -0.0030735793 -8.9620274e-17 -1.3152066e-16 -1.763308e-16 350 4 0.018712839 5.2812872 0.018712839 5.2812872 0.018712839 5.2812872 -0.00022675768 -0.0026661579 -0.0026661579 -0.0026661579 -0.0026661579 -2.9098189e-17 -1.1639275e-18 -2.6770334e-17 360 4 0.018731069 5.2812689 0.018731069 5.2812689 0.018731069 5.2812689 -0.00022675769 -0.0023126964 -0.0023126964 -0.0023126964 -0.0023126964 -2.7934842e-17 -3.0262745e-17 -5.8197587e-19 370 4 0.018746881 5.2812531 0.018746881 5.2812531 0.018746881 5.2812531 -0.00022675769 -0.0020060597 -0.0020060597 -0.0020060597 -0.0020060597 -5.0050827e-17 -1.1639727e-18 6.4600486e-17 380 4 0.018760597 5.2812394 0.018760597 5.2812394 0.018760597 5.2812394 -0.00022675769 -0.0017400532 -0.0017400532 -0.0017400532 -0.0017400532 -1.0359519e-16 -1.9904245e-16 -2.2930621e-16 390 4 0.018772494 5.2812275 0.018772494 5.2812275 0.018772494 5.2812275 -0.00022675769 -0.0015092999 -0.0015092999 -0.0015092999 -0.0015092999 -4.6560269e-17 -6.9840403e-17 -2.3280134e-17 400 4 0.018782813 5.2812172 0.018782813 5.2812172 0.018782813 5.2812172 -0.00022675769 -0.0013091326 -0.0013091326 -0.0013091326 -0.0013091326 3.3523788e-16 3.5851829e-16 3.6841246e-16 410 4 0.018791764 5.2812082 0.018791764 5.2812082 0.018791764 5.2812082 -0.0002267577 -0.0011355009 -0.0011355009 -0.0011355009 -0.0011355009 -3.1312469e-16 -2.5841517e-16 -2.8460589e-16 420 4 0.018799527 5.2812005 0.018799527 5.2812005 0.018799527 5.2812005 -0.0002267577 -0.00098488972 -0.00098488972 -0.00098488972 -0.00098488972 1.0825596e-16 2.1534788e-16 1.8741086e-16 430 4 0.01880626 5.2811937 0.01880626 5.2811937 0.01880626 5.2811937 -0.0002267577 -0.00085424909 -0.00085424909 -0.00085424909 -0.00085424909 4.7726113e-17 -2.3281031e-17 -2.5609134e-17 440 4 0.018812101 5.2811879 0.018812101 5.2811879 0.018812101 5.2811879 -0.0002267577 -0.00074093253 -0.00074093253 -0.00074093253 -0.00074093253 -2.3281186e-18 4.4234253e-17 9.3124742e-18 450 4 0.018817166 5.2811828 0.018817166 5.2811828 0.018817166 5.2811828 -0.0002267577 -0.00064264389 -0.00064264389 -0.00064264389 -0.00064264389 1.164066e-18 3.2593848e-17 5.1218904e-17 460 4 0.01882156 5.2811784 0.01882156 5.2811784 0.01882156 5.2811784 -0.0002267577 -0.00055739107 -0.00055739107 -0.00055739107 -0.00055739107 5.1219161e-17 -2.7937724e-17 -1.4550898e-17 470 4 0.01882537 5.2811746 0.01882537 5.2811746 0.01882537 5.2811746 -0.0002267577 -0.00048344582 -0.00048344582 -0.00048344582 -0.00048344582 2.9683961e-16 2.0836976e-16 3.0382407e-16 480 4 0.018828675 5.2811713 0.018828675 5.2811713 0.018828675 5.2811713 -0.0002267577 -0.00041930887 -0.00041930887 -0.00041930887 -0.00041930887 -1.9323749e-16 -2.7006686e-16 -1.6995587e-16 490 4 0.018831542 5.2811685 0.018831542 5.2811685 0.018831542 5.2811685 -0.0002267577 -0.00036367958 -0.00036367958 -0.00036367958 -0.00036367958 8.4978211e-17 1.245571e-16 5.9950382e-17 500 4 0.018834028 5.281166 0.018834028 5.281166 0.018834028 5.281166 -0.0002267577 -0.00031542971 -0.00031542971 -0.00031542971 -0.00031542971 -4.1907182e-17 2.7938121e-17 -5.8204419e-19 510 4 0.018836185 5.2811638 0.018836185 5.2811638 0.018836185 5.2811638 -0.0002267577 -0.00027358057 -0.00027358057 -0.00027358057 -0.00027358057 5.3548197e-17 -4.5399559e-17 -1.9207506e-17 520 4 0.018838055 5.2811619 0.018838055 5.2811619 0.018838055 5.2811619 -0.0002267577 -0.00023728321 -0.00023728321 -0.00023728321 -0.00023728321 1.2805031e-17 -2.5610062e-17 1.7461406e-18 530 4 0.018839677 5.2811603 0.018839677 5.2811603 0.018839677 5.2811603 -0.0002267577 -0.00020580124 -0.00020580124 -0.00020580124 -0.00020580124 2.3281918e-17 4.1907452e-17 2.7938301e-17 540 4 0.018841084 5.2811589 0.018841084 5.2811589 0.018841084 5.2811589 -0.0002267577 -0.00017849592 -0.00017849592 -0.00017849592 -0.00017849592 -4.656391e-18 7.3338158e-17 6.4025376e-17 550 4 0.018842304 5.2811577 0.018842304 5.2811577 0.018842304 5.2811577 -0.0002267577 -0.00015481322 -0.00015481322 -0.00015481322 -0.00015481322 -2.9218894e-16 -2.0022509e-16 -2.5668391e-16 560 4 0.018843363 5.2811566 0.018843363 5.2811566 0.018843363 5.2811566 -0.0002267577 -0.00013427256 -0.00013427256 -0.00013427256 -0.00013427256 -4.8892232e-17 -1.0011267e-16 -1.1466393e-16 570 4 0.018844281 5.2811557 0.018844281 5.2811557 0.018844281 5.2811557 -0.0002267577 -0.00011645712 -0.00011645712 -0.00011645712 -0.00011645712 2.5493834e-16 2.6192295e-16 2.2001528e-16 580 4 0.018845077 5.2811549 0.018845077 5.2811549 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-4.9571536e-05 -4.9571536e-05 -4.9571536e-05 -1.8625705e-17 -1.0476959e-17 -3.6669357e-17 640 4 0.018848066 5.2811519 0.018848066 5.2811519 0.018848066 5.2811519 -0.0002267577 -4.299415e-05 -4.299415e-05 -4.299415e-05 -4.299415e-05 2.0022641e-16 3.5738085e-16 3.2653202e-16 650 4 0.01884836 5.2811516 0.01884836 5.2811516 0.01884836 5.2811516 -0.0002267577 -3.728947e-05 -3.728947e-05 -3.728947e-05 -3.728947e-05 -2.3282148e-17 -1.7461611e-17 -5.820537e-18 660 4 0.018848615 5.2811514 0.018848615 5.2811514 0.018848615 5.2811514 -0.0002267577 -3.2341707e-05 -3.2341707e-05 -3.2341707e-05 -3.2341707e-05 4.8892525e-17 3.3759125e-17 8.2069596e-17 670 4 0.018848836 5.2811512 0.018848836 5.2811512 0.018848836 5.2811512 -0.0002267577 -2.8050432e-05 -2.8050432e-05 -2.8050432e-05 -2.8050432e-05 1.3969296e-17 1.2805188e-17 1.455135e-17 680 4 0.018849028 5.281151 0.018849028 5.281151 0.018849028 5.281151 -0.0002267577 -2.4328542e-05 -2.4328542e-05 -2.4328542e-05 -2.4328542e-05 8.3815797e-17 1.3387245e-16 1.6413927e-16 690 4 0.018849194 5.2811508 0.018849194 5.2811508 0.018849194 5.2811508 -0.0002267577 -2.1100489e-05 -2.1100489e-05 -2.1100489e-05 -2.1100489e-05 -3.2595038e-17 5.0056666e-17 1.5133411e-17 700 4 0.018849338 5.2811507 0.018849338 5.2811507 0.018849338 5.2811507 -0.0002267577 -1.8300751e-05 -1.8300751e-05 -1.8300751e-05 -1.8300751e-05 -1.8276507e-16 -1.3038017e-16 -1.1233649e-16 710 4 0.018849463 5.2811505 0.018849463 5.2811505 0.018849463 5.2811505 -0.0002267577 -1.5872496e-05 -1.5872496e-05 -1.5872496e-05 -1.5872496e-05 -7.4502968e-17 -3.9579702e-17 -6.2861879e-17 720 4 0.018849572 5.2811504 0.018849572 5.2811504 0.018849572 5.2811504 -0.0002267577 -1.3766435e-05 -1.3766435e-05 -1.3766435e-05 -1.3766435e-05 1.7461635e-16 2.4911933e-16 2.3747824e-16 730 4 0.018849666 5.2811503 0.018849666 5.2811503 0.018849666 5.2811503 -0.0002267577 -1.1939818e-05 -1.1939818e-05 -1.1939818e-05 -1.1939818e-05 2.3282183e-18 -5.0056693e-17 2.037191e-17 740 4 0.018849748 5.2811503 0.018849748 5.2811503 0.018849748 5.2811503 -0.0002267577 -1.0355567e-05 -1.0355567e-05 -1.0355567e-05 -1.0355567e-05 -6.2861899e-17 -8.3815866e-17 -5.8205462e-17 750 4 0.018849818 5.2811502 0.018849818 5.2811502 0.018849818 5.2811502 -0.0002267577 -8.9815244e-06 -8.9815244e-06 -8.9815244e-06 -8.9815244e-06 -2.5610406e-17 6.2861904e-17 5.5877248e-17 760 4 0.01884988 5.2811501 0.01884988 5.2811501 0.01884988 5.2811501 -0.0002267577 -7.7897976e-06 -7.7897976e-06 -7.7897976e-06 -7.7897976e-06 -2.8637092e-16 -4.0278186e-16 -3.9114077e-16 770 4 0.018849933 5.2811501 0.018849933 5.2811501 0.018849933 5.2811501 -0.0002267577 -6.7561965e-06 -6.7561965e-06 -6.7561965e-06 -6.7561965e-06 -2.211808e-17 -1.6297533e-17 -5.645931e-17 780 4 0.018849979 5.28115 0.018849979 5.28115 0.018849979 5.28115 -0.0002267577 -5.85974e-06 -5.85974e-06 -5.85974e-06 -5.85974e-06 2.7822218e-16 1.5133424e-16 1.6006506e-16 790 4 0.018850019 5.28115 0.018850019 5.28115 0.018850019 5.28115 -0.0002267577 -5.082231e-06 -5.082231e-06 -5.082231e-06 -5.082231e-06 -2.3165781e-16 -2.6308877e-16 -2.7065548e-16 793 4 0.018850027 5.28115 0.018850027 5.28115 0.018850027 5.28115 -0.0002267577 -4.9395753e-06 -4.9395753e-06 -4.9395753e-06 -4.9395753e-06 -7.1010687e-17 2.0953973e-17 9.3128769e-18 Loop time of 0.0176811 on 1 procs for 793 steps with 4 atoms 113.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.000226414084093 -0.000226757699307 -0.000226757699307 Force two-norm initial, final = 9.46913e-05 1.35746e-09 Force max component initial, final = 9.46913e-05 1.35746e-09 Final line search alpha, max atom move = 0.5 6.78731e-10 Iterations, force evaluations = 793 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012867 | 0.012867 | 0.012867 | 0.0 | 72.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 4.61 Output | 0.001313 | 0.001313 | 0.001313 | 0.0 | 7.43 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.38 Other | | 0.002618 | | | 14.81 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 Final pressure = -4.93957527463118e-06 bar Cohesive energy = 5.66894248268417e-05 eV/atom Equilibrium lattice constant = 5.26229994687768 angstrom Total wall time: 0:00:00