LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 Created orthogonal box = (0 0 0) to (4.31434 2.49088 117.96) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75245 4.98177 6.1014 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 1 1 21 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -489.93095 -489.93095 3945.5696 -3746.6301 -3746.6301 19329.969 -489.93095 0 100 -490.73837 -490.73837 -404.96211 -515.5873 -254.45104 -444.84799 -490.73837 0 200 -490.74742 -490.74742 -292.96919 -561.12964 -322.71673 4.9388078 -490.74742 0 300 -491.53945 -491.53945 -154.21258 151.91706 -925.87861 311.3238 -491.53945 0 400 -491.70627 -491.70627 1600.1698 2212.9666 958.99512 1628.5476 -491.70627 0 500 -491.80372 -491.80372 106.48897 139.89807 -496.01719 675.58603 -491.80372 0 600 -491.83196 -491.83196 -1211.4056 -2353.04 -880.54625 -400.6304 -491.83196 0 700 -491.85266 -491.85266 -146.05765 -336.00812 64.170954 -166.33578 -491.85266 0 800 -491.86661 -491.86661 -41.24924 -28.612171 37.876575 -133.01212 -491.86661 0 900 -491.87172 -491.87172 303.41772 129.33317 -385.50678 1166.4268 -491.87172 0 1000 -491.87716 -491.87716 34.416032 63.948329 -8.2581848 47.557952 -491.87716 0 1100 -491.87863 -491.87863 -43.538584 -4.3186357 -153.63038 27.333267 -491.87863 0 1200 -491.88061 -491.88061 -75.592215 -209.16211 53.983348 -71.59788 -491.88061 0 1300 -491.88095 -491.88095 12.479557 6.2553171 7.2519635 23.93139 -491.88095 0 1400 -491.88119 -491.88119 4.9470058 19.862463 15.230976 -20.252422 -491.88119 0 1500 -491.88122 -491.88122 -1.0503782 -4.1764528 -1.1580111 2.1833293 -491.88122 0 1600 -491.88122 -491.88122 -0.040016846 0.82815624 -0.6502203 -0.29798647 -491.88122 0 1700 -491.88122 -491.88122 -0.19314437 0.095062563 -0.2543793 -0.42011638 -491.88122 0 1800 -491.88122 -491.88122 0.044706894 0.10638998 -0.011944041 0.039674745 -491.88122 0 1900 -491.88122 -491.88122 0.014839708 -0.10883335 -0.039908592 0.19326107 -491.88122 0 2000 -491.88122 -491.88122 0.0050150457 -0.011288187 0.015397989 0.010935336 -491.88122 0 2100 -491.88122 -491.88122 0.0024029717 0.0026210375 0.0019190295 0.002668848 -491.88122 0 2200 -491.88122 -491.88122 3.6247954e-05 -4.2715173e-05 0.00012169889 2.9760151e-05 -491.88122 0 2300 -491.88122 -491.88122 1.4186939e-08 -1.6541013e-08 -2.0634047e-08 7.9735877e-08 -491.88122 0 2400 -491.88122 -491.88122 3.5001607e-08 -4.8397214e-08 7.0471605e-08 8.2930429e-08 -491.88122 0 2437 -491.88122 -491.88122 -9.6980538e-08 -1.3541241e-07 -1.206457e-07 -3.4883496e-08 -491.88122 0 Loop time of 91.0801 on 1 procs for 2437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.930950775 -491.881220002 -491.881220002 Force two-norm initial, final = 17.5514 1.82026e-10 Force max component initial, final = 15.2941 1.07475e-10 Final line search alpha, max atom move = 1 1.07475e-10 Iterations, force evaluations = 2437 4872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.944 | 74.944 | 74.944 | 0.0 | 82.28 Neigh | 9.5109 | 9.5109 | 9.5109 | 0.0 | 10.44 Comm | 2.385 | 2.385 | 2.385 | 0.0 | 2.62 Output | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.219 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71390 ave 71390 max 71390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71390 Ave neighs/atom = 615.431 Neighbor list builds = 872 Dangerous builds = 489 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 : 2437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2437 -489.90073 -489.90073 3966.2436 4429.2439 -11830.82 19300.307 -489.90073 0 2500 -491.36735 -491.36735 -11.475696 -826.76695 -395.50513 1187.845 -491.36735 0 2600 -491.82655 -491.82655 260.60027 -105.95505 399.50282 488.25305 -491.82655 0 2700 -491.85543 -491.85543 47.63263 44.707211 26.021614 72.169066 -491.85543 0 2800 -491.85931 -491.85931 -70.435792 -111.73357 11.504884 -111.07869 -491.85931 0 2900 -491.86144 -491.86144 -91.861225 -95.59143 -147.23013 -32.762116 -491.86144 0 3000 -491.86198 -491.86198 -103.44033 -132.72163 -131.7936 -45.805752 -491.86198 0 3100 -491.86227 -491.86227 -51.219521 -59.597626 -42.701423 -51.359515 -491.86227 0 3200 -491.8626 -491.8626 -29.879133 -124.85403 -40.199103 75.415737 -491.8626 0 3300 -491.86273 -491.86273 -26.056309 -35.781866 -9.2746972 -33.112365 -491.86273 0 3400 -491.86274 -491.86274 5.115143 -1.2130939 7.7910535 8.7674694 -491.86274 0 3500 -491.86275 -491.86275 0.9477644 18.956813 5.9133888 -22.026908 -491.86275 0 3600 -491.86276 -491.86276 4.7478419 10.956756 -1.1002114 4.3869814 -491.86276 0 3700 -491.86277 -491.86277 -0.68269864 2.7295122 -0.28643079 -4.4911773 -491.86277 0 3800 -491.86277 -491.86277 -0.14654895 0.28710529 -0.3162132 -0.41053895 -491.86277 0 3900 -491.86277 -491.86277 -1.7370508 -2.5728489 -2.8017291 0.16342557 -491.86277 0 4000 -491.86278 -491.86278 -1.4332018 -0.93574136 -4.2661699 0.90230576 -491.86278 0 4100 -491.86278 -491.86278 1.0227861 1.6436193 -0.17877516 1.6035143 -491.86278 0 4200 -491.86278 -491.86278 -0.021698276 -1.1210857 0.36021764 0.69577323 -491.86278 0 4300 -491.86278 -491.86278 0.1284925 -0.044118685 0.16161275 0.26798342 -491.86278 0 4400 -491.86278 -491.86278 0.78428066 1.14485 1.4813558 -0.27336377 -491.86278 0 4500 -491.86278 -491.86278 -0.035238161 -0.11668651 -0.1482061 0.15917813 -491.86278 0 4600 -491.86278 -491.86278 0.015308666 0.035958746 0.067744391 -0.05777714 -491.86278 0 4700 -491.86278 -491.86278 -0.00077221489 0.00056835538 0.0066679528 -0.0095529529 -491.86278 0 4800 -491.86278 -491.86278 0.0026910019 0.00011791565 -0.00058844656 0.0085435366 -491.86278 0 4900 -491.86278 -491.86278 0.00011342639 0.00030479402 0.00014656108 -0.00011107595 -491.86278 0 5000 -491.86278 -491.86278 -0.00020454454 -0.00063721807 -0.0008323535 0.00085593795 -491.86278 0 5100 -491.86278 -491.86278 -2.2415824e-07 2.3952708e-06 -2.5157344e-06 -5.5201114e-07 -491.86278 0 5200 -491.86278 -491.86278 1.0561029e-06 1.14462e-06 1.0557759e-06 9.6791276e-07 -491.86278 0 5300 -491.86278 -491.86278 -8.074206e-08 -1.1908274e-07 -3.7538729e-08 -8.5604716e-08 -491.86278 0 5400 -491.86278 -491.86278 -1.2981869e-07 -1.2173626e-07 -3.359217e-07 6.8201892e-08 -491.86278 0 5500 -491.86278 -491.86278 -3.2890717e-08 -4.5026771e-08 -1.2097584e-08 -4.1547796e-08 -491.86278 0 5600 -491.86278 -491.86278 -5.4110026e-09 7.5945915e-09 -5.817238e-09 -1.8010361e-08 -491.86278 0 Loop time of 112.226 on 1 procs for 3163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.900725663 -491.862778378 -491.862778378 Force two-norm initial, final = 19.6801 2.9001e-11 Force max component initial, final = 15.2712 1.42496e-11 Final line search alpha, max atom move = 1 1.42496e-11 Iterations, force evaluations = 3163 6325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.614 | 97.614 | 97.614 | 0.0 | 86.98 Neigh | 7.2151 | 7.2151 | 7.2151 | 0.0 | 6.43 Comm | 2.0847 | 2.0847 | 2.0847 | 0.0 | 1.86 Output | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.311 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 590 Dangerous builds = 334 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5600 -491.86278 -491.86278 -5.3815549e-09 7.526062e-09 -5.9512554e-09 -1.7719471e-08 -491.86278 0 5648 -491.86278 -491.86278 1.0627509e-08 1.7457864e-08 1.6656847e-08 -2.2321836e-09 -491.86278 0 Loop time of 1.62107 on 1 procs for 48 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.862778378 -491.862778378 -491.862778378 Force two-norm initial, final = 2.49999e-11 2.011e-11 Force max component initial, final = 1.40207e-11 1.38137e-11 Final line search alpha, max atom move = 1 1.38137e-11 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5006 | 1.5006 | 1.5006 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066168 | 0.066168 | 0.066168 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Other | | 0.05423 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5648 -491.84463 -491.84463 41.007863 -947.46645 896.54963 173.94041 -491.84463 0 5700 -491.84499 -491.84499 4.4831086 8.9988215 6.3901875 -1.939683 -491.84499 0 5800 -491.84499 -491.84499 -0.72868906 0.071595808 1.4611268 -3.7187898 -491.84499 0 5900 -491.84499 -491.84499 0.033356619 0.083508924 0.32522905 -0.30866811 -491.84499 0 6000 -491.84499 -491.84499 -0.0038510436 0.0001621348 0.0014212461 -0.013136512 -491.84499 0 6100 -491.84499 -491.84499 -9.9710122e-05 -9.5195828e-05 -0.00011544517 -8.8489373e-05 -491.84499 0 6200 -491.84499 -491.84499 -1.9241001e-07 -1.7822401e-07 -2.0350957e-07 -1.9549646e-07 -491.84499 0 6242 -491.84499 -491.84499 -7.6665615e-08 -2.3915705e-08 -9.4254829e-08 -1.1182631e-07 -491.84499 0 Loop time of 19.981 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.844628365 -491.844990132 -491.844990132 Force two-norm initial, final = 1.04263 1.83562e-10 Force max component initial, final = 0.749694 8.84817e-11 Final line search alpha, max atom move = 1 8.84817e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.418 | 18.418 | 18.418 | 0.0 | 92.18 Neigh | 0.20613 | 0.20613 | 0.20613 | 0.0 | 1.03 Comm | 0.43201 | 0.43201 | 0.43201 | 0.0 | 2.16 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.01 Other | | 0.9234 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 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 : 6242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6242 -491.79838 -491.79838 104.43644 -994.73995 860.14486 447.9044 -491.79838 0 6300 -491.79908 -491.79908 4.2111774 6.2228449 -2.2636302 8.6743174 -491.79908 0 6400 -491.7991 -491.7991 -0.46165366 -0.78545275 -1.664801 1.0652927 -491.7991 0 6500 -491.7991 -491.7991 1.2788369 1.4462168 1.752201 0.63809289 -491.7991 0 6600 -491.7991 -491.7991 -0.056494084 -0.076578226 -0.080593915 -0.01231011 -491.7991 0 6700 -491.7991 -491.7991 1.8781755e-05 0.0025031461 -0.002033996 -0.00041280484 -491.7991 0 6800 -491.7991 -491.7991 2.5007701e-06 2.0810151e-06 2.7112067e-06 2.7100885e-06 -491.7991 0 6900 -491.7991 -491.7991 1.2662713e-08 -1.1611809e-07 1.6393743e-07 -9.8312047e-09 -491.7991 0 6901 -491.7991 -491.7991 -6.2747019e-09 -3.0156688e-09 -1.0190135e-08 -5.6183014e-09 -491.7991 0 Loop time of 22.4027 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.79838162 -491.799097944 -491.799097944 Force two-norm initial, final = 1.10601 3.18353e-11 Force max component initial, final = 0.787117 8.06095e-12 Final line search alpha, max atom move = 1 8.06095e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.478 | 20.478 | 20.478 | 0.0 | 91.41 Neigh | 0.34636 | 0.34636 | 0.34636 | 0.0 | 1.55 Comm | 0.4212 | 0.4212 | 0.4212 | 0.0 | 1.88 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.01 Other | | 1.155 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6901 -491.73578 -491.73578 139.83442 -967.94151 785.47377 601.97101 -491.73578 0 7000 -491.7368 -491.7368 1.7332217 -2.101697 1.8053051 5.496057 -491.7368 0 7100 -491.73681 -491.73681 1.0585168 1.5686242 4.4971397 -2.8902135 -491.73681 0 7200 -491.73681 -491.73681 0.55652198 1.0429001 -0.69225758 1.3189234 -491.73681 0 7300 -491.73681 -491.73681 0.018397933 -0.11981535 0.095631819 0.079377334 -491.73681 0 7400 -491.73681 -491.73681 0.0084035019 0.02896649 -0.023393174 0.01963719 -491.73681 0 7500 -491.73681 -491.73681 0.00038407378 0.0034277997 -0.0013251519 -0.0009504265 -491.73681 0 7567 -491.73681 -491.73681 -3.963757e-05 -0.00037473925 2.4005935e-05 0.00023182061 -491.73681 0 Loop time of 22.5582 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.735779565 -491.736807265 -491.736807265 Force two-norm initial, final = 1.10763 3.51009e-07 Force max component initial, final = 0.765955 2.96675e-07 Final line search alpha, max atom move = 1 2.96675e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.662 | 20.662 | 20.662 | 0.0 | 91.59 Neigh | 0.38814 | 0.38814 | 0.38814 | 0.0 | 1.72 Comm | 0.42622 | 0.42622 | 0.42622 | 0.0 | 1.89 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.01 Other | | 1.08 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7567 -491.66813 -491.66813 149.92466 -885.70243 676.98828 658.48812 -491.66813 0 7600 -491.66916 -491.66916 -12.852434 -51.280815 -14.345753 27.069267 -491.66916 0 7700 -491.66924 -491.66924 0.056786956 0.50744957 -0.26793921 -0.06914949 -491.66924 0 7800 -491.66924 -491.66924 0.35884832 0.62616842 0.90946368 -0.45908715 -491.66924 0 7900 -491.66924 -491.66924 0.17174459 0.50486325 0.15635422 -0.14598371 -491.66924 0 8000 -491.66924 -491.66924 -0.017923655 0.00062316894 0.02504204 -0.079436174 -491.66924 0 8100 -491.66924 -491.66924 -0.18642817 -0.029738887 -0.29104029 -0.23850534 -491.66924 0 8200 -491.66924 -491.66924 -0.037779318 -0.05345822 -0.012719359 -0.047160375 -491.66924 0 8300 -491.66924 -491.66924 0.00021462302 -0.0039798531 0.014964464 -0.010340742 -491.66924 0 8400 -491.66924 -491.66924 7.6829179e-09 -1.7348424e-07 -3.3063859e-07 5.2717159e-07 -491.66924 0 8500 -491.66924 -491.66924 1.1575556e-08 6.9896695e-10 1.3237871e-08 2.0789829e-08 -491.66924 0 8525 -491.66924 -491.66924 -1.3079463e-08 -2.7641965e-08 -9.2864816e-09 -2.3099433e-09 -491.66924 0 Loop time of 32.4028 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.668133481 -491.669239359 -491.669239359 Force two-norm initial, final = 1.03993 2.84946e-11 Force max component initial, final = 0.70093 2.18845e-11 Final line search alpha, max atom move = 1 2.18845e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.919 | 29.919 | 29.919 | 0.0 | 92.33 Neigh | 0.54603 | 0.54603 | 0.54603 | 0.0 | 1.69 Comm | 0.53956 | 0.53956 | 0.53956 | 0.0 | 1.67 Output | 0.020882 | 0.020882 | 0.020882 | 0.0 | 0.06 Modify | 0.0022593 | 0.0022593 | 0.0022593 | 0.0 | 0.01 Other | | 1.375 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8525 -491.60503 -491.60503 140.34533 -746.506 549.02558 618.51642 -491.60503 0 8600 -491.60594 -491.60594 6.3990344 26.287114 -26.551387 19.461376 -491.60594 0 8700 -491.60596 -491.60596 -0.28825043 -0.55113779 -0.52861153 0.21499802 -491.60596 0 8800 -491.60596 -491.60596 -0.11979015 -0.34931224 0.03350266 -0.043560878 -491.60596 0 8900 -491.60596 -491.60596 -0.0098554611 0.0028679959 -0.020601719 -0.01183266 -491.60596 0 9000 -491.60596 -491.60596 0.00078908873 0.0028720625 0.0033063334 -0.0038111297 -491.60596 0 9100 -491.60596 -491.60596 2.7559428e-05 3.1587396e-05 1.6578894e-05 3.4511995e-05 -491.60596 0 9200 -491.60596 -491.60596 3.0840553e-07 -1.8268592e-07 7.7202177e-07 3.3588075e-07 -491.60596 0 9300 -491.60596 -491.60596 -8.8966805e-08 -1.3174486e-07 -5.8499057e-08 -7.6656494e-08 -491.60596 0 9400 -491.60596 -491.60596 -7.090244e-09 1.8378258e-08 -5.2221601e-09 -3.442683e-08 -491.60596 0 9412 -491.60596 -491.60596 -3.6973843e-11 -2.1787075e-08 9.0315224e-09 1.2644631e-08 -491.60596 0 Loop time of 30.0071 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.605028273 -491.605956157 -491.605956157 Force two-norm initial, final = 0.8973 2.22176e-11 Force max component initial, final = 0.59082 1.72494e-11 Final line search alpha, max atom move = 1 1.72494e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.382 | 27.382 | 27.382 | 0.0 | 91.25 Neigh | 0.51185 | 0.51185 | 0.51185 | 0.0 | 1.71 Comm | 0.70718 | 0.70718 | 0.70718 | 0.0 | 2.36 Output | 0.020887 | 0.020887 | 0.020887 | 0.0 | 0.07 Modify | 0.022466 | 0.022466 | 0.022466 | 0.0 | 0.07 Other | | 1.363 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9412 -491.5538 -491.5538 111.66666 -567.69786 404.90024 497.79759 -491.5538 0 9500 -491.55439 -491.55439 -10.822601 -11.151705 -5.2398502 -16.076246 -491.55439 0 9600 -491.5544 -491.5544 4.5717784 2.6453636 3.1709673 7.8990043 -491.5544 0 9700 -491.5544 -491.5544 2.4849466 4.1943194 2.7124082 0.54811215 -491.5544 0 9800 -491.5544 -491.5544 1.1876518 1.8289394 1.2033552 0.53066071 -491.5544 0 9900 -491.5544 -491.5544 0.20687399 -0.35755819 0.087662043 0.89051811 -491.5544 0 10000 -491.5544 -491.5544 0.091516964 -0.2209596 0.47580261 0.019707886 -491.5544 0 10100 -491.5544 -491.5544 0.013572552 0.077393945 0.025424896 -0.062101184 -491.5544 0 10182 -491.5544 -491.5544 0.0099056251 0.015392567 0.006119686 0.008204622 -491.5544 0 Loop time of 26.2513 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.55380058 -491.554399726 -491.554399726 Force two-norm initial, final = 0.691483 1.47714e-05 Force max component initial, final = 0.449338 1.21866e-05 Final line search alpha, max atom move = 1 1.21866e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.888 | 23.888 | 23.888 | 0.0 | 91.00 Neigh | 0.61371 | 0.61371 | 0.61371 | 0.0 | 2.34 Comm | 0.59043 | 0.59043 | 0.59043 | 0.0 | 2.25 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.08 Other | | 1.136 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 10182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10182 -491.51966 -491.51966 73.110982 -367.97209 254.43625 332.86878 -491.51966 0 10200 -491.51989 -491.51989 -13.66797 3.8477217 -21.981335 -22.870298 -491.51989 0 10300 -491.51993 -491.51993 -1.449111 -1.9054124 0.49286983 -2.9347903 -491.51993 0 10400 -491.51993 -491.51993 0.082247549 -0.0020412895 0.054310448 0.19447349 -491.51993 0 10436 -491.51993 -491.51993 0.019077648 -0.0034028748 0.11954159 -0.058905772 -491.51993 0 Loop time of 8.92869 on 1 procs for 254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.519659126 -491.519926182 -491.519926182 Force two-norm initial, final = 0.450638 0.000119292 Force max component initial, final = 0.291272 9.46204e-05 Final line search alpha, max atom move = 1 9.46204e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9028 | 7.9028 | 7.9028 | 0.0 | 88.51 Neigh | 0.53862 | 0.53862 | 0.53862 | 0.0 | 6.03 Comm | 0.17489 | 0.17489 | 0.17489 | 0.0 | 1.96 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.01 Other | | 0.3116 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 10436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10436 -491.50569 -491.50569 33.592234 -144.44334 106.63629 138.58376 -491.50569 0 10500 -491.50574 -491.50574 -2.713459 -6.1039334 -2.090074 0.053630468 -491.50574 0 10600 -491.50574 -491.50574 -2.1382258 -1.8938046 -3.1164207 -1.4044522 -491.50574 0 10700 -491.50574 -491.50574 -0.4817941 -1.183491 0.30426894 -0.56616023 -491.50574 0 10800 -491.50574 -491.50574 0.033563341 0.70054206 0.51260694 -1.112459 -491.50574 0 10900 -491.50574 -491.50574 0.0023470055 0.0027707039 0.00044321461 0.003827098 -491.50574 0 11000 -491.50574 -491.50574 1.0735639e-05 3.3059442e-05 -1.4098856e-05 1.3246332e-05 -491.50574 0 11100 -491.50574 -491.50574 1.0706917e-06 2.4453897e-07 1.4428767e-06 1.5246595e-06 -491.50574 0 11200 -491.50574 -491.50574 2.3901044e-08 1.2588999e-09 -3.8222477e-08 1.0866671e-07 -491.50574 0 11243 -491.50574 -491.50574 -1.1066622e-08 -1.4556479e-08 -6.1246346e-09 -1.2518753e-08 -491.50574 0 Loop time of 26.7894 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 = -491.50569222 -491.505743499 -491.505743499 Force two-norm initial, final = 0.183919 1.7818e-11 Force max component initial, final = 0.11434 1.15236e-11 Final line search alpha, max atom move = 1 1.15236e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.998 | 24.998 | 24.998 | 0.0 | 93.31 Neigh | 0.028099 | 0.028099 | 0.028099 | 0.0 | 0.10 Comm | 0.501 | 0.501 | 0.501 | 0.0 | 1.87 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0018935 | 0.0018935 | 0.0018935 | 0.0 | 0.01 Other | | 1.26 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 11243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11243 -491.51307 -491.51307 -12.294377 78.652752 -47.565012 -67.970872 -491.51307 0 11300 -491.51309 -491.51309 7.4650898 4.0335109 11.161065 7.2006936 -491.51309 0 11400 -491.51309 -491.51309 1.3513399 1.1686604 2.8644927 0.020866639 -491.51309 0 11500 -491.51309 -491.51309 0.1192937 -0.13996436 0.54544118 -0.047595717 -491.51309 0 11600 -491.51309 -491.51309 -0.0085349656 -0.013113314 -0.02605182 0.013560237 -491.51309 0 11700 -491.51309 -491.51309 -0.0048080694 -0.008419799 -0.00071987452 -0.0052845346 -491.51309 0 11800 -491.51309 -491.51309 -5.1685679e-06 -1.3421786e-05 4.7700961e-06 -6.854014e-06 -491.51309 0 11900 -491.51309 -491.51309 -1.618202e-07 -6.1819929e-08 -1.6955404e-07 -2.5408665e-07 -491.51309 0 12000 -491.51309 -491.51309 -6.0213805e-09 -8.1334342e-09 -1.0812735e-08 8.8202728e-10 -491.51309 0 12012 -491.51309 -491.51309 -1.0913083e-08 5.007071e-09 -3.4863424e-10 -3.7397684e-08 -491.51309 0 Loop time of 25.6993 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 = -491.51307477 -491.513093766 -491.513093766 Force two-norm initial, final = 0.0938314 3.34735e-11 Force max component initial, final = 0.0622622 2.96046e-11 Final line search alpha, max atom move = 1 2.96046e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.828 | 23.828 | 23.828 | 0.0 | 92.72 Neigh | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.63 Comm | 0.55191 | 0.55191 | 0.55191 | 0.0 | 2.15 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.08 Modify | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.01 Other | | 1.135 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12012 -491.54114 -491.54114 -57.343555 299.02905 -203.70234 -267.35738 -491.54114 0 12100 -491.54131 -491.54131 -5.1419929 -4.681484 -8.5629383 -2.1815563 -491.54131 0 12200 -491.54131 -491.54131 -0.94638036 -1.2133653 0.58464844 -2.2104242 -491.54131 0 12300 -491.54131 -491.54131 -0.025253459 -0.042076281 0.086939875 -0.12062397 -491.54131 0 12400 -491.54131 -491.54131 -0.059709162 -0.062891847 -0.056002339 -0.0602333 -491.54131 0 12500 -491.54131 -491.54131 -3.6436422e-05 2.6896731e-05 -0.00011003958 -2.6166417e-05 -491.54131 0 12600 -491.54131 -491.54131 -5.9470834e-08 -1.9380278e-07 -5.415939e-08 6.9549665e-08 -491.54131 0 12700 -491.54131 -491.54131 -2.8999157e-08 2.5724218e-08 -2.1973494e-08 -9.0748193e-08 -491.54131 0 12701 -491.54131 -491.54131 3.2657639e-08 6.7764643e-08 1.5984975e-08 1.42233e-08 -491.54131 0 Loop time of 23.2777 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 = -491.541135306 -491.541314823 -491.541314823 Force two-norm initial, final = 0.363794 5.6842e-11 Force max component initial, final = 0.236712 5.36354e-11 Final line search alpha, max atom move = 1 5.36354e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.418 | 21.418 | 21.418 | 0.0 | 92.01 Neigh | 0.46631 | 0.46631 | 0.46631 | 0.0 | 2.00 Comm | 0.31753 | 0.31753 | 0.31753 | 0.0 | 1.36 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.0015814 | 0.0015814 | 0.0015814 | 0.0 | 0.01 Other | | 1.074 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 12701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12701 -491.58735 -491.58735 -98.045068 505.09081 -353.63533 -445.59069 -491.58735 0 12800 -491.58783 -491.58783 -2.474955 2.08277 0.53132505 -10.03896 -491.58783 0 12900 -491.58784 -491.58784 0.69567112 0.16883851 2.2894669 -0.37129211 -491.58784 0 13000 -491.58784 -491.58784 -0.19437134 -0.15588544 -0.021815316 -0.40541327 -491.58784 0 13100 -491.58784 -491.58784 0.028097098 0.10620718 0.12834579 -0.15026167 -491.58784 0 13200 -491.58784 -491.58784 0.00028000797 0.00042913951 0.00033042461 8.0459791e-05 -491.58784 0 13300 -491.58784 -491.58784 8.4922829e-06 8.4013335e-06 6.6491149e-06 1.04264e-05 -491.58784 0 13368 -491.58784 -491.58784 2.4356836e-08 7.924166e-08 -7.7726039e-08 7.1554889e-08 -491.58784 0 Loop time of 22.6097 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 = -491.587352176 -491.587836065 -491.587836065 Force two-norm initial, final = 0.614052 2.47274e-10 Force max component initial, final = 0.399818 6.2711e-11 Final line search alpha, max atom move = 1 6.2711e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.542 | 20.542 | 20.542 | 0.0 | 90.85 Neigh | 0.40911 | 0.40911 | 0.40911 | 0.0 | 1.81 Comm | 0.45475 | 0.45475 | 0.45475 | 0.0 | 2.01 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.01 Other | | 1.202 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 13368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13368 -491.64721 -491.64721 -124.72617 681.50497 -490.36837 -565.3151 -491.64721 0 13400 -491.64797 -491.64797 -3.6845007 -48.183321 -8.7368258 45.866644 -491.64797 0 13500 -491.64801 -491.64801 1.8777495 -2.3037142 -3.9587172 11.89568 -491.64801 0 13600 -491.64802 -491.64802 -0.13723112 -0.89267051 -2.0002548 2.481232 -491.64802 0 13700 -491.64802 -491.64802 0.43175547 0.28384386 -1.2127702 2.2241928 -491.64802 0 13800 -491.64802 -491.64802 0.19739966 0.03991145 0.33747258 0.21481494 -491.64802 0 13880 -491.64802 -491.64802 -0.025189666 -0.0019148068 -0.0023962249 -0.071257967 -491.64802 0 Loop time of 18.0201 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.647206463 -491.648015842 -491.648015842 Force two-norm initial, final = 0.815851 5.7184e-05 Force max component initial, final = 0.539433 5.64073e-05 Final line search alpha, max atom move = 1 5.64073e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.142 | 16.142 | 16.142 | 0.0 | 89.58 Neigh | 0.64974 | 0.64974 | 0.64974 | 0.0 | 3.61 Comm | 0.41552 | 0.41552 | 0.41552 | 0.0 | 2.31 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.01 Other | | 0.8112 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13880 -491.71399 -491.71399 -146.69497 828.18168 -625.9122 -642.3544 -491.71399 0 13900 -491.71492 -491.71492 13.429537 128.92273 -68.002847 -20.631272 -491.71492 0 14000 -491.71504 -491.71504 16.999349 12.685135 30.751336 7.5615747 -491.71504 0 14100 -491.71504 -491.71504 -0.13713865 -0.13873456 -0.23388658 -0.038794797 -491.71504 0 14200 -491.71504 -491.71504 0.01892585 0.017708351 0.022971715 0.016097484 -491.71504 0 14300 -491.71504 -491.71504 4.2245083e-06 3.502609e-06 4.1530426e-07 8.7556118e-06 -491.71504 0 14400 -491.71504 -491.71504 -2.9072678e-08 -2.4632752e-07 6.0354955e-08 9.8754528e-08 -491.71504 0 14432 -491.71504 -491.71504 -1.5320811e-08 -1.6245978e-08 -1.1643657e-08 -1.8072797e-08 -491.71504 0 Loop time of 19.181 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.713989123 -491.715041115 -491.715041115 Force two-norm initial, final = 0.98126 2.70222e-11 Force max component initial, final = 0.655485 1.43054e-11 Final line search alpha, max atom move = 1 1.43054e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.498 | 17.498 | 17.498 | 0.0 | 91.22 Neigh | 0.64103 | 0.64103 | 0.64103 | 0.0 | 3.34 Comm | 0.35531 | 0.35531 | 0.35531 | 0.0 | 1.85 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.01 Other | | 0.6854 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14432 -491.7789 -491.7789 -134.40244 931.83776 -730.84624 -604.19885 -491.7789 0 14500 -491.77992 -491.77992 -0.18048108 11.284905 3.5316019 -15.35795 -491.77992 0 14600 -491.77994 -491.77994 -2.9078759 -3.0430739 -2.0732302 -3.6073237 -491.77994 0 14700 -491.77994 -491.77994 0.28775786 0.96933384 0.8445804 -0.95064068 -491.77994 0 14800 -491.77994 -491.77994 -0.086853062 -0.13677102 -0.033387667 -0.090400502 -491.77994 0 14860 -491.77994 -491.77994 -0.019271773 -0.14826203 0.086860596 0.0035861202 -491.77994 0 Loop time of 15.0582 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 = -491.778897949 -491.77994297 -491.77994297 Force two-norm initial, final = 1.0651 0.000136465 Force max component initial, final = 0.737465 0.000117284 Final line search alpha, max atom move = 1 0.000117284 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.39 | 13.39 | 13.39 | 0.0 | 88.92 Neigh | 0.75248 | 0.75248 | 0.75248 | 0.0 | 5.00 Comm | 0.25311 | 0.25311 | 0.25311 | 0.0 | 1.68 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.01 Other | | 0.6612 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14860 -491.83116 -491.83116 -106.5945 980.81553 -813.87864 -486.72037 -491.83116 0 14900 -491.83193 -491.83193 9.6733357 5.7177596 5.0026467 18.299601 -491.83193 0 15000 -491.83197 -491.83197 -1.6664907 -1.9132802 -1.5789986 -1.5071934 -491.83197 0 15100 -491.83197 -491.83197 -0.15003439 -1.1747949 1.395787 -0.67109528 -491.83197 0 15200 -491.83197 -491.83197 -0.015049686 -0.011188367 -0.0081515864 -0.025809105 -491.83197 0 15300 -491.83197 -491.83197 6.8524259e-05 0.0005234212 -0.00033308036 1.5231936e-05 -491.83197 0 15400 -491.83197 -491.83197 -1.2805809e-07 -3.3856106e-06 2.9690414e-06 3.2394927e-08 -491.83197 0 15500 -491.83197 -491.83197 -1.593695e-08 5.9271183e-08 1.4033534e-08 -1.2111557e-07 -491.83197 0 15585 -491.83197 -491.83197 1.2746608e-09 7.7255547e-12 8.9628806e-10 2.9199687e-09 -491.83197 0 Loop time of 24.8357 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.831164194 -491.83196915 -491.83196915 Force two-norm initial, final = 1.08784 3.76345e-12 Force max component initial, final = 0.776169 2.31089e-12 Final line search alpha, max atom move = 1 2.31089e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.65 | 22.65 | 22.65 | 0.0 | 91.20 Neigh | 0.61211 | 0.61211 | 0.61211 | 0.0 | 2.46 Comm | 0.50001 | 0.50001 | 0.50001 | 0.0 | 2.01 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 0.01 Other | | 1.072 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15585 -491.85903 -491.85903 -49.314529 967.56452 -866.32746 -249.18065 -491.85903 0 15600 -491.85943 -491.85943 -60.256674 -30.33149 -94.936586 -55.501946 -491.85943 0 15700 -491.85946 -491.85946 -2.3525701 4.0501915 2.9232708 -14.031173 -491.85946 0 15800 -491.85947 -491.85947 0.95035294 0.84103204 -0.75385396 2.7638807 -491.85947 0 15900 -491.85947 -491.85947 -0.79698871 -0.44162178 -1.2553908 -0.69395351 -491.85947 0 16000 -491.85947 -491.85947 0.0037621255 0.067499916 0.069737836 -0.12595138 -491.85947 0 16100 -491.85947 -491.85947 0.057440804 -0.0039804219 0.08478415 0.091518683 -491.85947 0 16200 -491.85947 -491.85947 -0.0070971142 0.0087447495 -0.03006554 2.9447475e-05 -491.85947 0 16300 -491.85947 -491.85947 0.0003883285 0.0008553583 -7.3832156e-05 0.00038345936 -491.85947 0 16335 -491.85947 -491.85947 -1.601113e-06 -0.00010677768 -0.00010640911 0.00020838345 -491.85947 0 Loop time of 25.3535 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.859027397 -491.859465454 -491.859465454 Force two-norm initial, final = 1.04899 3.8949e-07 Force max component initial, final = 0.765636 1.64901e-07 Final line search alpha, max atom move = 1 1.64901e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.747 | 23.747 | 23.747 | 0.0 | 93.66 Neigh | 0.20595 | 0.20595 | 0.20595 | 0.0 | 0.81 Comm | 0.42122 | 0.42122 | 0.42122 | 0.0 | 1.66 Output | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.08 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.01 Other | | 0.9564 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 16335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16335 -491.85099 -491.85099 17.560183 872.95129 -900.14467 79.873924 -491.85099 0 16400 -491.85129 -491.85129 -3.2910319 -2.9811989 -3.9080091 -2.9838878 -491.85129 0 16500 -491.85129 -491.85129 -0.99538241 3.4523555 -2.1261757 -4.3123271 -491.85129 0 16600 -491.85129 -491.85129 0.35530752 0.041267317 1.0174489 0.007206357 -491.85129 0 16700 -491.85129 -491.85129 0.094538786 0.16170591 0.29720314 -0.17529269 -491.85129 0 16800 -491.85129 -491.85129 7.5704917e-05 -5.0514548e-05 0.00016129035 0.00011633895 -491.85129 0 16803 -491.85129 -491.85129 -2.9417043e-05 -3.4116782e-05 -3.0578907e-05 -2.3555441e-05 -491.85129 0 Loop time of 15.9197 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.850989518 -491.851287747 -491.851287747 Force two-norm initial, final = 0.994908 6.75623e-08 Force max component initial, final = 0.712267 2.69865e-08 Final line search alpha, max atom move = 1 2.69865e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.521 | 14.521 | 14.521 | 0.0 | 91.22 Neigh | 0.2227 | 0.2227 | 0.2227 | 0.0 | 1.40 Comm | 0.25675 | 0.25675 | 0.25675 | 0.0 | 1.61 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.01 Other | | 0.9177 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 16803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16803 -491.79835 -491.79835 113.8878 713.91422 -882.81291 510.56209 -491.79835 0 16900 -491.79915 -491.79915 -1.5119389 1.0158097 1.0476862 -6.5993126 -491.79915 0 17000 -491.79916 -491.79916 0.75308701 0.77522784 0.86351894 0.62051425 -491.79916 0 17100 -491.79916 -491.79916 0.06470336 0.018555094 0.051001697 0.12455329 -491.79916 0 17200 -491.79916 -491.79916 -0.0017854589 0.0038297781 -0.0068995382 -0.0022866165 -491.79916 0 17300 -491.79916 -491.79916 -4.0422331e-05 -0.00011468854 -8.3192305e-05 7.6613849e-05 -491.79916 0 17400 -491.79916 -491.79916 -3.1691965e-08 -3.0095875e-07 -2.425503e-07 4.4843315e-07 -491.79916 0 17500 -491.79916 -491.79916 -2.4762484e-08 -1.3858471e-07 -2.0098544e-08 8.43958e-08 -491.79916 0 17525 -491.79916 -491.79916 -7.0154352e-10 -7.8188875e-09 2.0440904e-08 -1.4726647e-08 -491.79916 0 Loop time of 24.5743 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.798348773 -491.799158486 -491.799158486 Force two-norm initial, final = 0.995315 2.32361e-11 Force max component initial, final = 0.698559 1.61814e-11 Final line search alpha, max atom move = 1 1.61814e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.798 | 22.798 | 22.798 | 0.0 | 92.77 Neigh | 0.38901 | 0.38901 | 0.38901 | 0.0 | 1.58 Comm | 0.33859 | 0.33859 | 0.33859 | 0.0 | 1.38 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.01 Other | | 1.046 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 17525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17525 -491.69701 -491.69701 207.44974 492.02497 -841.1582 971.48245 -491.69701 0 17600 -491.69923 -491.69923 62.088179 53.691842 22.951387 109.62131 -491.69923 0 17700 -491.69926 -491.69926 -0.65996349 4.7052247 -11.533868 4.8487526 -491.69926 0 17800 -491.69927 -491.69927 -2.1028181 -1.4842465 -6.5764844 1.7522766 -491.69927 0 17900 -491.69927 -491.69927 0.14111625 0.01810378 -0.54044267 0.94568763 -491.69927 0 18000 -491.69927 -491.69927 0.27106873 0.016779498 -0.43250208 1.2289288 -491.69927 0 18100 -491.69927 -491.69927 0.29076174 0.56704568 -0.10945649 0.41469603 -491.69927 0 18200 -491.69927 -491.69927 0.011903522 0.062909812 -0.015581558 -0.011617687 -491.69927 0 18300 -491.69927 -491.69927 0.00033573677 0.019469145 -0.046859857 0.028397923 -491.69927 0 18400 -491.69927 -491.69927 3.3186166e-05 1.8974014e-05 6.3364681e-05 1.7219803e-05 -491.69927 0 18500 -491.69927 -491.69927 -2.453007e-06 -1.4653981e-06 -2.4609694e-06 -3.4326534e-06 -491.69927 0 18579 -491.69927 -491.69927 -2.6069425e-08 -3.5308546e-08 -3.5756863e-08 -7.1428655e-09 -491.69927 0 Loop time of 36.2991 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 = energy tolerance Energy initial, next-to-last, final = -491.697005955 -491.699266049 -491.699266049 Force two-norm initial, final = 1.12177 6.45899e-11 Force max component initial, final = 0.768769 2.83078e-11 Final line search alpha, max atom move = 1 2.83078e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.905 | 32.905 | 32.905 | 0.0 | 90.65 Neigh | 1.0577 | 1.0577 | 1.0577 | 0.0 | 2.91 Comm | 0.7 | 0.7 | 0.7 | 0.0 | 1.93 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.002444 | 0.002444 | 0.002444 | 0.0 | 0.01 Other | | 1.633 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18579 -491.54888 -491.54888 313.6136 249.07352 -760.33056 1452.0978 -491.54888 0 18600 -491.55284 -491.55284 -270.32212 -464.33353 -187.50126 -159.13156 -491.55284 0 18700 -491.55348 -491.55348 4.6340207 7.0198319 5.7460787 1.1361515 -491.55348 0 18800 -491.55349 -491.55349 0.08371552 -2.3797806 5.3535763 -2.7226492 -491.55349 0 18900 -491.55349 -491.55349 0.031161037 -1.5646439 1.3888522 0.26927474 -491.55349 0 19000 -491.55349 -491.55349 -0.099142375 0.006965389 -0.010558638 -0.29383388 -491.55349 0 19100 -491.55349 -491.55349 -0.073965393 -0.17827289 0.055656754 -0.099280045 -491.55349 0 19200 -491.55349 -491.55349 -0.0054617323 -0.010120075 -0.016601025 0.010335903 -491.55349 0 19300 -491.55349 -491.55349 0.0015725173 0.0016400719 0.0014909042 0.0015865759 -491.55349 0 19400 -491.55349 -491.55349 -3.1705767e-07 -6.5204168e-07 6.0027624e-07 -8.9940756e-07 -491.55349 0 19441 -491.55349 -491.55349 2.0840044e-08 1.1350915e-08 2.5374143e-08 2.5795075e-08 -491.55349 0 Loop time of 30.1727 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.548875295 -491.55348667 -491.55348667 Force two-norm initial, final = 1.3708 4.53433e-11 Force max component initial, final = 1.14923 2.04108e-11 Final line search alpha, max atom move = 1 2.04108e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.857 | 26.857 | 26.857 | 0.0 | 89.01 Neigh | 1.2117 | 1.2117 | 1.2117 | 0.0 | 4.02 Comm | 0.56765 | 0.56765 | 0.56765 | 0.0 | 1.88 Output | 0.020897 | 0.020897 | 0.020897 | 0.0 | 0.07 Modify | 0.0020366 | 0.0020366 | 0.0020366 | 0.0 | 0.01 Other | | 1.514 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19441 -491.36163 -491.36163 398.45087 -13.186722 -660.45377 1868.9931 -491.36163 0 19500 -491.36875 -491.36875 84.825087 -48.326044 97.301571 205.49974 -491.36875 0 19600 -491.36894 -491.36894 -8.7439892 -4.2058492 -5.7982911 -16.227827 -491.36894 0 19700 -491.36894 -491.36894 -0.70180566 0.13458912 0.78418455 -3.0241906 -491.36894 0 19800 -491.36894 -491.36894 -0.5111378 -0.59961116 -0.41547853 -0.51832373 -491.36894 0 19900 -491.36894 -491.36894 -0.00074903945 0.00015213347 -0.0015139274 -0.00088532441 -491.36894 0 19922 -491.36894 -491.36894 -0.00070415625 -0.00086925083 -0.00095524292 -0.000287975 -491.36894 0 Loop time of 17.4037 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 = energy tolerance Energy initial, next-to-last, final = -491.36163419 -491.368940643 -491.368940643 Force two-norm initial, final = 1.64925 1.45081e-06 Force max component initial, final = 1.47942 7.56439e-07 Final line search alpha, max atom move = 1 7.56439e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.814 | 14.814 | 14.814 | 0.0 | 85.12 Neigh | 1.3594 | 1.3594 | 1.3594 | 0.0 | 7.81 Comm | 0.40819 | 0.40819 | 0.40819 | 0.0 | 2.35 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.017442 | 0.017442 | 0.017442 | 0.0 | 0.10 Other | | 0.8039 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19922 -491.14667 -491.14667 467.01737 -247.87653 -556.93642 2205.8651 -491.14667 0 20000 -491.1563 -491.1563 -6.8345955 -5.8573644 20.863823 -35.510246 -491.1563 0 20100 -491.15639 -491.15639 0.76409425 -0.52048868 0.016743578 2.7960279 -491.15639 0 20200 -491.15639 -491.15639 0.84654869 1.3279715 -1.0119619 2.2236365 -491.15639 0 20300 -491.15639 -491.15639 -0.051843103 -0.035925123 0.10713663 -0.22674082 -491.15639 0 20400 -491.15639 -491.15639 -0.046076044 0.011445355 -0.22775228 0.078078798 -491.15639 0 20500 -491.15639 -491.15639 -0.0044664614 -0.0046764656 -0.011041701 0.0023187823 -491.15639 0 20600 -491.15639 -491.15639 -0.0010312026 -0.00099529668 -0.0019776167 -0.00012069439 -491.15639 0 20700 -491.15639 -491.15639 1.7429089e-07 5.9617114e-07 -2.7620989e-07 2.0291142e-07 -491.15639 0 20800 -491.15639 -491.15639 7.296872e-09 -3.8620154e-08 6.0434666e-08 7.6103385e-11 -491.15639 0 20900 -491.15639 -491.15639 2.2286295e-09 3.5378851e-09 2.2784416e-09 8.6956192e-10 -491.15639 0 20908 -491.15639 -491.15639 2.0771622e-09 1.3928513e-09 4.4224683e-09 4.1616682e-10 -491.15639 0 Loop time of 33.536 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.146665902 -491.156389805 -491.156389805 Force two-norm initial, final = 1.90611 4.86408e-12 Force max component initial, final = 1.74648 3.50278e-12 Final line search alpha, max atom move = 1 3.50278e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.573 | 30.573 | 30.573 | 0.0 | 91.16 Neigh | 0.6683 | 0.6683 | 0.6683 | 0.0 | 1.99 Comm | 0.6222 | 0.6222 | 0.6222 | 0.0 | 1.86 Output | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.00 Modify | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 0.01 Other | | 1.67 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 20908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20908 -490.91681 -490.91681 507.69149 -444.14895 -455.87098 2423.0944 -490.91681 0 21000 -490.92801 -490.92801 41.939597 13.752293 62.636475 49.430021 -490.92801 0 21100 -490.92808 -490.92808 2.446026 -0.8271127 -2.0265759 10.191767 -490.92808 0 21200 -490.92808 -490.92808 -0.7139994 0.064482608 -0.17986315 -2.0266177 -490.92808 0 21300 -490.92809 -490.92809 0.97991366 0.86670193 1.079372 0.99366702 -490.92809 0 21400 -490.92809 -490.92809 -0.0094922481 -0.0074640732 -0.011830002 -0.0091826696 -490.92809 0 21500 -490.92809 -490.92809 -0.0061370236 -0.0048834529 -0.0034996395 -0.010027978 -490.92809 0 21600 -490.92809 -490.92809 -5.6891805e-05 -6.4524852e-05 9.2796634e-05 -0.0001989472 -490.92809 0 21700 -490.92809 -490.92809 -5.5128889e-09 -1.1373651e-08 -2.458674e-09 -2.7063418e-09 -490.92809 0 21800 -490.92809 -490.92809 1.2141891e-08 1.1161363e-08 2.5139429e-08 1.2488181e-10 -490.92809 0 21900 -490.92809 -490.92809 -2.2675179e-10 6.1385118e-09 -2.7595999e-09 -4.0591673e-09 -490.92809 0 21911 -490.92809 -490.92809 -2.9410989e-09 -2.1638158e-09 -2.0562585e-09 -4.6032224e-09 -490.92809 0 Loop time of 34.3981 on 1 procs for 1003 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.916812184 -490.928085186 -490.928085186 Force two-norm initial, final = 2.08536 5.66445e-12 Force max component initial, final = 1.91899 3.64466e-12 Final line search alpha, max atom move = 1 3.64466e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.331 | 31.331 | 31.331 | 0.0 | 91.08 Neigh | 0.72044 | 0.72044 | 0.72044 | 0.0 | 2.09 Comm | 0.72018 | 0.72018 | 0.72018 | 0.0 | 2.09 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.0023656 | 0.0023656 | 0.0023656 | 0.0 | 0.01 Other | | 1.624 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21911 -490.68419 -490.68419 517.93611 -583.67156 -367.74232 2505.2222 -490.68419 0 22000 -490.69582 -490.69582 -15.757831 -32.386813 -26.482189 11.595508 -490.69582 0 22100 -490.69589 -490.69589 0.69196078 4.9847207 -1.9956665 -0.91317191 -490.69589 0 22200 -490.69589 -490.69589 -1.1491301 -0.72338906 -2.3562904 -0.36771077 -490.69589 0 22300 -490.69589 -490.69589 0.44051723 0.8274798 0.29584857 0.1982233 -490.69589 0 22400 -490.69589 -490.69589 0.0069336338 0.00030970296 0.0055091701 0.014982028 -490.69589 0 22417 -490.69589 -490.69589 -0.0012460964 0.016504681 -0.0022015547 -0.018041416 -490.69589 0 Loop time of 17.7596 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.684192857 -490.695887407 -490.695887407 Force two-norm initial, final = 2.1611 1.97725e-05 Force max component initial, final = 1.98465 1.42893e-05 Final line search alpha, max atom move = 1 1.42893e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.74 | 15.74 | 15.74 | 0.0 | 88.63 Neigh | 0.92084 | 0.92084 | 0.92084 | 0.0 | 5.19 Comm | 0.36496 | 0.36496 | 0.36496 | 0.0 | 2.06 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.01 Other | | 0.7318 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22417 -490.45906 -490.45906 506.07188 -667.92113 -291.06605 2477.2028 -490.45906 0 22500 -490.4701 -490.4701 5.5557246 61.996949 -18.343717 -26.986059 -490.4701 0 22600 -490.47014 -490.47014 -12.982825 -14.551539 -10.93335 -13.463588 -490.47014 0 22700 -490.47015 -490.47015 0.18070702 -1.7074432 0.70426089 1.5453033 -490.47015 0 22800 -490.47015 -490.47015 0.15859043 -1.7419598 1.3990109 0.81872022 -490.47015 0 22900 -490.47015 -490.47015 0.0080794104 0.0077565468 0.0084324685 0.0080492158 -490.47015 0 23000 -490.47015 -490.47015 0.012027518 0.027579355 0.006284391 0.0022188073 -490.47015 0 23100 -490.47015 -490.47015 8.5021347e-06 5.6396083e-05 -1.5381205e-05 -1.5508474e-05 -490.47015 0 23200 -490.47015 -490.47015 -6.5959498e-08 -3.8325936e-07 2.0107835e-07 -1.5697482e-08 -490.47015 0 23269 -490.47015 -490.47015 -1.6786582e-08 -2.5577378e-08 -1.3707546e-08 -1.1074823e-08 -490.47015 0 Loop time of 29.3007 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 = energy tolerance Energy initial, next-to-last, final = -490.459056323 -490.470147603 -490.470147603 Force two-norm initial, final = 2.14496 2.59968e-11 Force max component initial, final = 1.96311 2.0281e-11 Final line search alpha, max atom move = 1 2.0281e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.524 | 26.524 | 26.524 | 0.0 | 90.52 Neigh | 0.73125 | 0.73125 | 0.73125 | 0.0 | 2.50 Comm | 0.76139 | 0.76139 | 0.76139 | 0.0 | 2.60 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0020308 | 0.0020308 | 0.0020308 | 0.0 | 0.01 Other | | 1.282 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23269 -490.24942 -490.24942 477.30354 -691.42257 -226.201 2349.5342 -490.24942 0 23300 -490.25851 -490.25851 -4.4920431 152.56542 -140.51602 -25.525536 -490.25851 0 23400 -490.25914 -490.25914 -4.6683719 -4.6463106 -7.1926494 -2.1661558 -490.25914 0 23500 -490.25915 -490.25915 -1.1476178 -5.2359494 1.5511385 0.24195764 -490.25915 0 23600 -490.25915 -490.25915 -0.1689235 0.13510464 -0.41355863 -0.22831651 -490.25915 0 23678 -490.25915 -490.25915 0.0081650318 -0.019918457 -0.032252531 0.076666084 -490.25915 0 Loop time of 14.4494 on 1 procs for 409 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.249418139 -490.259149683 -490.259149683 Force two-norm initial, final = 2.041 8.7645e-05 Force max component initial, final = 1.86256 6.07657e-05 Final line search alpha, max atom move = 1 6.07657e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 88.32 Neigh | 0.78199 | 0.78199 | 0.78199 | 0.0 | 5.41 Comm | 0.23108 | 0.23108 | 0.23108 | 0.0 | 1.60 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.01 Other | | 0.6732 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23678 -490.06135 -490.06135 431.5931 -672.54739 -171.37856 2138.7053 -490.06135 0 23700 -490.06851 -490.06851 -305.78479 -452.99182 -108.33777 -356.02478 -490.06851 0 23800 -490.06923 -490.06923 2.1622499 3.6172119 0.90293554 1.9666024 -490.06923 0 23900 -490.06926 -490.06926 -1.1654809 2.2740457 -0.44916305 -5.3213254 -490.06926 0 24000 -490.06926 -490.06926 -1.5426236 -1.6078016 -1.9809403 -1.0391289 -490.06926 0 24100 -490.06926 -490.06926 -0.55579065 -1.1342807 0.074886658 -0.60797787 -490.06926 0 24197 -490.06926 -490.06926 0.017723481 0.077489422 0.00065211276 -0.024971091 -490.06926 0 Loop time of 18.6854 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.061354923 -490.069258844 -490.069258844 Force two-norm initial, final = 1.86413 0.000136917 Force max component initial, final = 1.69598 6.14798e-05 Final line search alpha, max atom move = 1 6.14798e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.017 | 16.017 | 16.017 | 0.0 | 85.72 Neigh | 1.2877 | 1.2877 | 1.2877 | 0.0 | 6.89 Comm | 0.46653 | 0.46653 | 0.46653 | 0.0 | 2.50 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.01 Other | | 0.9121 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 117 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24197 -489.89914 -489.89914 377.06547 -611.47622 -125.77475 1868.4474 -489.89914 0 24200 -489.90163 -489.90163 -462.81512 235.90607 -2344.3762 720.02475 -489.90163 0 24300 -489.90507 -489.90507 -6.3768333 0.26145058 -17.278465 -2.1134851 -489.90507 0 24400 -489.90509 -489.90509 -1.7937902 -0.49176514 -3.4876434 -1.4019622 -489.90509 0 24500 -489.90509 -489.90509 0.012017133 -0.067683701 -0.0072123944 0.11094749 -489.90509 0 24600 -489.90509 -489.90509 0.00023547204 0.0013780419 -0.00054544119 -0.00012618458 -489.90509 0 24700 -489.90509 -489.90509 -4.8926253e-05 -9.0582607e-05 0.0012579414 -0.0013141376 -489.90509 0 24800 -489.90509 -489.90509 -5.9153224e-08 3.5991491e-06 -8.1117226e-07 -2.9654365e-06 -489.90509 0 24878 -489.90509 -489.90509 2.7742351e-08 3.8458248e-08 -5.1598881e-09 4.9928693e-08 -489.90509 0 Loop time of 23.3769 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.899144635 -489.905089495 -489.905089495 Force two-norm initial, final = 1.63189 5.99218e-11 Force max component initial, final = 1.48212 3.9601e-11 Final line search alpha, max atom move = 1 3.9601e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.185 | 21.185 | 21.185 | 0.0 | 90.63 Neigh | 0.74433 | 0.74433 | 0.74433 | 0.0 | 3.18 Comm | 0.43076 | 0.43076 | 0.43076 | 0.0 | 1.84 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0017068 | 0.0017068 | 0.0017068 | 0.0 | 0.01 Other | | 1.014 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71022 ave 71022 max 71022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71022 Ave neighs/atom = 612.259 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 : 24878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24878 -489.76577 -489.76577 308.39724 -524.59322 -94.779426 1544.5644 -489.76577 0 24900 -489.76942 -489.76942 -216.98168 -342.31533 -69.460601 -239.16911 -489.76942 0 25000 -489.7698 -489.7698 28.89853 32.46947 5.3780725 48.848047 -489.7698 0 25100 -489.76981 -489.76981 -0.7843811 -0.49950282 -0.98873113 -0.86490934 -489.76981 0 25200 -489.76981 -489.76981 -0.036466185 1.4054258 -0.52814186 -0.98668251 -489.76981 0 25300 -489.76981 -489.76981 -0.05488559 0.030143408 0.04995793 -0.24475811 -489.76981 0 25400 -489.76981 -489.76981 0.057724525 0.053006361 0.073007674 0.047159541 -489.76981 0 25500 -489.76981 -489.76981 -0.00053008694 -0.0025495312 0.00068499285 0.00027427754 -489.76981 0 25600 -489.76981 -489.76981 -2.0728199e-06 -2.7620852e-05 5.9550599e-05 -3.8148207e-05 -489.76981 0 25700 -489.76981 -489.76981 -8.2602493e-09 -5.595986e-08 1.431955e-08 1.6859563e-08 -489.76981 0 25800 -489.76981 -489.76981 -1.1772397e-08 -9.5506727e-09 2.5512602e-08 -5.1279118e-08 -489.76981 0 25900 -489.76981 -489.76981 2.4153653e-09 1.2718283e-08 -3.414387e-09 -2.0577997e-09 -489.76981 0 26000 -489.76981 -489.76981 4.1166919e-09 3.7069161e-09 4.6719439e-09 3.9712157e-09 -489.76981 0 Loop time of 38.1067 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.765771121 -489.769808936 -489.769808936 Force two-norm initial, final = 1.35296 6.35738e-12 Force max component initial, final = 1.22554 3.70761e-12 Final line search alpha, max atom move = 1 3.70761e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.847 | 34.847 | 34.847 | 0.0 | 91.45 Neigh | 0.5975 | 0.5975 | 0.5975 | 0.0 | 1.57 Comm | 0.73496 | 0.73496 | 0.73496 | 0.0 | 1.93 Output | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.00 Modify | 0.023031 | 0.023031 | 0.023031 | 0.0 | 0.06 Other | | 1.903 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 612.328 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26000 -489.6632 -489.6632 242.77862 -408.74835 -62.800168 1199.8844 -489.6632 0 26100 -489.6656 -489.6656 -16.199942 8.5850075 -25.435331 -31.749501 -489.6656 0 26200 -489.66561 -489.66561 -1.1075929 0.046156216 -1.2902254 -2.0787096 -489.66561 0 26300 -489.66561 -489.66561 0.0090160409 -0.041097754 0.16938206 -0.10123619 -489.66561 0 26400 -489.66561 -489.66561 -0.00032526991 -0.00031644264 -0.00034303364 -0.00031633347 -489.66561 0 26500 -489.66561 -489.66561 -1.2974639e-08 -6.3885536e-09 -3.2517831e-08 -1.7533637e-11 -489.66561 0 26600 -489.66561 -489.66561 1.1126526e-08 1.5006963e-08 1.2301367e-08 6.0712492e-09 -489.66561 0 26613 -489.66561 -489.66561 4.4688435e-10 9.7898608e-10 3.1890425e-09 -2.8273755e-09 -489.66561 0 Loop time of 21.2133 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.663200544 -489.66561034 -489.66561034 Force two-norm initial, final = 1.05031 6.28929e-12 Force max component initial, final = 0.95227 2.53128e-12 Final line search alpha, max atom move = 1 2.53128e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.012 | 19.012 | 19.012 | 0.0 | 89.62 Neigh | 0.69651 | 0.69651 | 0.69651 | 0.0 | 3.28 Comm | 0.33826 | 0.33826 | 0.33826 | 0.0 | 1.59 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.021892 | 0.021892 | 0.021892 | 0.0 | 0.10 Other | | 1.144 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26613 -489.59269 -489.59269 169.91975 -282.95367 -39.403962 832.1169 -489.59269 0 26700 -489.59383 -489.59383 -1.3194936 0.87308027 11.332885 -16.164446 -489.59383 0 26800 -489.59385 -489.59385 -0.012321335 -0.20776117 -0.45956318 0.63036035 -489.59385 0 26900 -489.59385 -489.59385 0.021454904 -0.015133218 0.03567911 0.043818819 -489.59385 0 27000 -489.59385 -489.59385 0.0012145612 0.0011330272 0.0013069942 0.0012036622 -489.59385 0 27100 -489.59385 -489.59385 1.5045057e-06 -3.5503113e-05 3.6767297e-05 3.2493332e-06 -489.59385 0 27200 -489.59385 -489.59385 1.182022e-08 5.2433131e-08 -4.116999e-08 2.419752e-08 -489.59385 0 27300 -489.59385 -489.59385 -1.1275888e-08 -6.8488074e-09 -3.4423755e-08 7.4448993e-09 -489.59385 0 27367 -489.59385 -489.59385 -2.2764314e-09 -4.5743765e-09 -1.6609906e-09 -5.9392702e-10 -489.59385 0 Loop time of 25.666 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 = -489.592688299 -489.593846493 -489.593846493 Force two-norm initial, final = 0.727831 4.97141e-12 Force max component initial, final = 0.660517 3.63177e-12 Final line search alpha, max atom move = 1 3.63177e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.417 | 23.417 | 23.417 | 0.0 | 91.24 Neigh | 0.55732 | 0.55732 | 0.55732 | 0.0 | 2.17 Comm | 0.55295 | 0.55295 | 0.55295 | 0.0 | 2.15 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 0.01 Other | | 1.136 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 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 : 27367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27367 -489.55502 -489.55502 88.22593 -155.31768 -20.666671 440.66214 -489.55502 0 27400 -489.55534 -489.55534 54.74976 65.384889 56.408537 42.455854 -489.55534 0 27500 -489.55536 -489.55536 -0.11155886 -2.3165049 3.3204215 -1.3385933 -489.55536 0 27600 -489.55536 -489.55536 -0.11064013 0.061559095 0.21647533 -0.60995483 -489.55536 0 27700 -489.55536 -489.55536 -0.043888872 0.24222181 -0.13173591 -0.24215252 -489.55536 0 27800 -489.55536 -489.55536 0.0042935544 0.0066071038 0.0015893028 0.0046842566 -489.55536 0 27900 -489.55536 -489.55536 5.4703741e-05 2.368776e-05 9.0604006e-05 4.9819457e-05 -489.55536 0 27920 -489.55536 -489.55536 3.6709438e-06 8.106283e-06 1.8805195e-06 1.0260288e-06 -489.55536 0 Loop time of 18.8519 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 = -489.555021279 -489.555364771 -489.555364771 Force two-norm initial, final = 0.387689 9.00059e-09 Force max component initial, final = 0.349834 6.43611e-09 Final line search alpha, max atom move = 1 6.43611e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.101 | 17.101 | 17.101 | 0.0 | 90.71 Neigh | 0.47949 | 0.47949 | 0.47949 | 0.0 | 2.54 Comm | 0.32959 | 0.32959 | 0.32959 | 0.0 | 1.75 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.01 Other | | 0.94 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 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 : 27920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27920 -489.55055 -489.55055 7.0436615 -19.385705 -8.6843629 49.201052 -489.55055 0 28000 -489.55058 -489.55058 0.98388427 2.4125727 -1.1359503 1.6750304 -489.55058 0 28100 -489.55058 -489.55058 0.21188443 2.5449822 -0.56007132 -1.3492576 -489.55058 0 28200 -489.55058 -489.55058 -0.055087879 -0.24848682 -0.16829971 0.25152289 -489.55058 0 28300 -489.55058 -489.55058 0.0011869445 0.012519471 -0.0091288475 0.00017020986 -489.55058 0 28400 -489.55058 -489.55058 -0.0003640069 -0.0013075521 0.0014640537 -0.0012485223 -489.55058 0 28500 -489.55058 -489.55058 -1.2240569e-05 -5.2755286e-05 -3.1959502e-06 1.9229528e-05 -489.55058 0 28518 -489.55058 -489.55058 -8.1488507e-08 -2.3164286e-08 1.5070554e-07 -3.7200677e-07 -489.55058 0 Loop time of 19.7798 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 = -489.550553444 -489.55057958 -489.55057958 Force two-norm initial, final = 0.0520124 2.95793e-09 Force max component initial, final = 0.0390625 6.67761e-10 Final line search alpha, max atom move = 1 6.67761e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.418 | 18.418 | 18.418 | 0.0 | 93.12 Neigh | 0.0485 | 0.0485 | 0.0485 | 0.0 | 0.25 Comm | 0.37633 | 0.37633 | 0.37633 | 0.0 | 1.90 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.01 Other | | 0.9348 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 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 : 28518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28518 -489.57935 -489.57935 -64.143129 120.55997 9.3691231 -322.35848 -489.57935 0 28600 -489.57955 -489.57955 2.892012 10.394816 -10.242225 8.5234454 -489.57955 0 28700 -489.57955 -489.57955 0.025137907 0.56679503 -1.2017783 0.71039704 -489.57955 0 28800 -489.57955 -489.57955 -0.04604566 0.03195187 -0.3845159 0.21442705 -489.57955 0 28900 -489.57955 -489.57955 0.0086118617 0.0065873262 0.009965153 0.0092831059 -489.57955 0 29000 -489.57955 -489.57955 1.155331e-06 1.3963594e-07 2.2565923e-08 3.303791e-06 -489.57955 0 29100 -489.57955 -489.57955 -2.6881001e-08 -2.2066093e-08 -1.2961201e-08 -4.5615708e-08 -489.57955 0 29179 -489.57955 -489.57955 3.5537854e-09 6.0834197e-09 4.9997553e-10 4.0779609e-09 -489.57955 0 Loop time of 22.2902 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 = -489.57935214 -489.579552173 -489.579552173 Force two-norm initial, final = 0.286053 7.17659e-12 Force max component initial, final = 0.255933 4.82948e-12 Final line search alpha, max atom move = 1 4.82948e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.385 | 20.385 | 20.385 | 0.0 | 91.45 Neigh | 0.44412 | 0.44412 | 0.44412 | 0.0 | 1.99 Comm | 0.48581 | 0.48581 | 0.48581 | 0.0 | 2.18 Output | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.09 Modify | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.01 Other | | 0.9534 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70958 ave 70958 max 70958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70958 Ave neighs/atom = 611.707 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 : 29179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29179 -489.64108 -489.64108 -142.94269 245.49988 32.014018 -706.34196 -489.64108 0 29200 -489.6418 -489.6418 52.80682 78.873826 54.604112 24.942521 -489.6418 0 29300 -489.64194 -489.64194 22.282763 10.45436 26.000993 30.392935 -489.64194 0 29400 -489.64194 -489.64194 1.4650799 -0.2804033 1.5773034 3.0983397 -489.64194 0 29500 -489.64194 -489.64194 0.5842986 0.29511893 0.98269898 0.47507788 -489.64194 0 29600 -489.64194 -489.64194 -0.0030198126 -0.031487027 -0.034153618 0.056581208 -489.64194 0 29700 -489.64194 -489.64194 -0.0021962956 -0.00068646213 -0.0035850055 -0.0023174191 -489.64194 0 29800 -489.64194 -489.64194 5.545613e-05 0.00027418629 0.00020115882 -0.00030897672 -489.64194 0 29883 -489.64194 -489.64194 1.5141958e-06 -2.8459955e-06 1.4823109e-06 5.906272e-06 -489.64194 0 Loop time of 23.9765 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.64108272 -489.641943769 -489.641943769 Force two-norm initial, final = 0.61904 5.36472e-09 Force max component initial, final = 0.560765 4.68914e-09 Final line search alpha, max atom move = 1 4.68914e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.887 | 21.887 | 21.887 | 0.0 | 91.28 Neigh | 0.52867 | 0.52867 | 0.52867 | 0.0 | 2.20 Comm | 0.51424 | 0.51424 | 0.51424 | 0.0 | 2.14 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.01 Other | | 1.045 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29883 -489.73513 -489.73513 -212.913 365.45326 51.18017 -1055.3724 -489.73513 0 29900 -489.73671 -489.73671 87.57678 184.19118 212.0069 -133.46774 -489.73671 0 30000 -489.73706 -489.73706 -3.5979377 -3.2464676 -2.6895008 -4.8578446 -489.73706 0 30100 -489.73708 -489.73708 0.19049588 -3.1660281 0.53471629 3.2027995 -489.73708 0 30200 -489.73708 -489.73708 0.37418063 0.31220217 0.4771988 0.33314094 -489.73708 0 30300 -489.73708 -489.73708 -0.016106442 -0.1396796 1.3288687 -1.2375085 -489.73708 0 30400 -489.73708 -489.73708 0.012484534 0.080156056 -0.0038511902 -0.038851265 -489.73708 0 30482 -489.73708 -489.73708 0.016892374 0.01626659 0.023222947 0.011187584 -489.73708 0 Loop time of 20.7557 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 = -489.735125324 -489.737081068 -489.737081068 Force two-norm initial, final = 0.924992 3.58798e-05 Force max component initial, final = 0.837767 1.84324e-05 Final line search alpha, max atom move = 1 1.84324e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.459 | 18.459 | 18.459 | 0.0 | 88.93 Neigh | 1.0401 | 1.0401 | 1.0401 | 0.0 | 5.01 Comm | 0.43701 | 0.43701 | 0.43701 | 0.0 | 2.11 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.01 Other | | 0.8177 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70962 ave 70962 max 70962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70962 Ave neighs/atom = 611.741 Neighbor list builds = 88 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 : 30482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30482 -489.86031 -489.86031 -281.30108 467.56672 75.789404 -1387.2594 -489.86031 0 30500 -489.86313 -489.86313 46.964802 147.69439 -126.82949 120.0295 -489.86313 0 30600 -489.86372 -489.86372 2.3256178 15.824285 -10.20474 1.3573086 -489.86372 0 30700 -489.86374 -489.86374 1.3064218 0.80581355 -1.031008 4.14446 -489.86374 0 30800 -489.86374 -489.86374 -0.0031414028 0.025575435 -0.023636722 -0.011362921 -489.86374 0 30900 -489.86374 -489.86374 0.014754258 0.00015268595 0.029139585 0.014970503 -489.86374 0 31000 -489.86374 -489.86374 -9.1867434e-05 -6.9733134e-05 -0.00041851958 0.00021265041 -489.86374 0 31100 -489.86374 -489.86374 -5.9290027e-05 5.5815652e-05 -0.00012401867 -0.00010966706 -489.86374 0 31200 -489.86374 -489.86374 -1.9805162e-06 -6.1867303e-06 2.2873284e-06 -2.0421466e-06 -489.86374 0 31300 -489.86374 -489.86374 -9.0715032e-08 -7.4308263e-10 -1.0259389e-07 -1.6880813e-07 -489.86374 0 31353 -489.86374 -489.86374 1.2337961e-09 5.6865734e-09 1.3877936e-09 -3.3729786e-09 -489.86374 0 Loop time of 29.7372 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 = -489.860313081 -489.863736889 -489.863736889 Force two-norm initial, final = 1.21301 6.53329e-12 Force max component initial, final = 1.10104 4.51174e-12 Final line search alpha, max atom move = 1 4.51174e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.885 | 26.885 | 26.885 | 0.0 | 90.41 Neigh | 0.87463 | 0.87463 | 0.87463 | 0.0 | 2.94 Comm | 0.60764 | 0.60764 | 0.60764 | 0.0 | 2.04 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.00208 | 0.00208 | 0.00208 | 0.0 | 0.01 Other | | 1.367 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31353 -490.01487 -490.01487 -335.51004 554.73345 111.0067 -1672.2703 -490.01487 0 31400 -490.01966 -490.01966 176.82328 351.41132 149.44506 29.613468 -490.01966 0 31500 -490.02 -490.02 -11.33797 -13.647937 -10.787755 -9.5782179 -490.02 0 31600 -490.02001 -490.02001 -0.066980127 -0.25994273 -0.46981173 0.52881408 -490.02001 0 31700 -490.02001 -490.02001 0.26067661 -0.47301355 0.60534632 0.64969707 -490.02001 0 31800 -490.02001 -490.02001 -0.0090701381 0.0058635102 -0.019897227 -0.013176697 -490.02001 0 31900 -490.02001 -490.02001 0.00010890942 0.00028908213 0.00025851825 -0.00022087212 -490.02001 0 32000 -490.02001 -490.02001 -8.2596837e-08 -9.4898711e-07 -8.0986424e-07 1.5110608e-06 -490.02001 0 32002 -490.02001 -490.02001 5.093339e-06 5.4494009e-06 4.7145147e-06 5.1161014e-06 -490.02001 0 Loop time of 22.6542 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.01486519 -490.020007038 -490.020007038 Force two-norm initial, final = 1.46206 7.0296e-09 Force max component initial, final = 1.32696 4.3223e-09 Final line search alpha, max atom move = 1 4.3223e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.072 | 20.072 | 20.072 | 0.0 | 88.60 Neigh | 1.1467 | 1.1467 | 1.1467 | 0.0 | 5.06 Comm | 0.48886 | 0.48886 | 0.48886 | 0.0 | 2.16 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.10 Other | | 0.9242 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32002 -490.19604 -490.19604 -395.5862 607.93459 144.27998 -1938.9732 -490.19604 0 32100 -490.20296 -490.20296 -2.9828435 -37.285155 28.315761 0.020864013 -490.20296 0 32200 -490.20305 -490.20305 1.3606439 -9.5020716 9.4245613 4.159442 -490.20305 0 32300 -490.20305 -490.20305 -0.44947088 -1.3476711 0.15606103 -0.15680257 -490.20305 0 32400 -490.20305 -490.20305 0.22907454 -0.2632843 1.2740485 -0.32354057 -490.20305 0 32500 -490.20305 -490.20305 -0.35840725 -0.53221604 -0.17188664 -0.37111909 -490.20305 0 32600 -490.20305 -490.20305 -0.009593433 -0.014557845 -0.0070379291 -0.007184525 -490.20305 0 32700 -490.20305 -490.20305 -0.0056093195 -0.0018767092 -0.0043785893 -0.01057266 -490.20305 0 32711 -490.20305 -490.20305 -2.8156018e-05 0.00090361861 0.0024301134 -0.0034182001 -490.20305 0 Loop time of 24.8961 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 = -490.196041419 -490.203049846 -490.203049846 Force two-norm initial, final = 1.68752 3.47359e-06 Force max component initial, final = 1.53819 2.712e-06 Final line search alpha, max atom move = 1 2.712e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.037 | 22.037 | 22.037 | 0.0 | 88.51 Neigh | 1.423 | 1.423 | 1.423 | 0.0 | 5.72 Comm | 0.46959 | 0.46959 | 0.46959 | 0.0 | 1.89 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.01 Other | | 0.9649 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32711 -490.39999 -490.39999 -437.8716 631.96085 190.87069 -2136.4463 -490.39999 0 32800 -490.40855 -490.40855 55.186618 -22.754282 94.281668 94.032467 -490.40855 0 32900 -490.40873 -490.40873 -1.9532115 5.1146402 -10.260718 -0.71355706 -490.40873 0 33000 -490.40874 -490.40874 -2.6322776 2.5278076 -8.3019773 -2.122663 -490.40874 0 33100 -490.40874 -490.40874 -0.13200199 0.24730137 -0.99350721 0.35019987 -490.40874 0 33200 -490.40874 -490.40874 0.17697552 0.26997482 0.40089384 -0.13994212 -490.40874 0 33300 -490.40874 -490.40874 0.037412787 0.21650348 0.16490416 -0.26916928 -490.40874 0 33400 -490.40874 -490.40874 0.019875541 0.18301296 0.1913042 -0.31469054 -490.40874 0 33500 -490.40874 -490.40874 -0.0014112688 0.00084133749 -0.001927782 -0.003147362 -490.40874 0 33600 -490.40874 -490.40874 -3.1708711e-07 -2.7261416e-07 -3.5696969e-07 -3.2167748e-07 -490.40874 0 33645 -490.40874 -490.40874 -4.5139856e-10 -1.230449e-09 -8.0956904e-09 7.9719436e-09 -490.40874 0 Loop time of 32.4594 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.399994238 -490.408737075 -490.408737075 Force two-norm initial, final = 1.85392 1.70939e-11 Force max component initial, final = 1.69433 6.41867e-12 Final line search alpha, max atom move = 1 6.41867e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.923 | 28.923 | 28.923 | 0.0 | 89.11 Neigh | 1.2317 | 1.2317 | 1.2317 | 0.0 | 3.79 Comm | 0.74604 | 0.74604 | 0.74604 | 0.0 | 2.30 Output | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.00 Modify | 0.02263 | 0.02263 | 0.02263 | 0.0 | 0.07 Other | | 1.535 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 112 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33645 -490.62113 -490.62113 -465.11896 619.68821 248.56767 -2263.6128 -490.62113 0 33700 -490.63094 -490.63094 18.481168 54.63892 -85.137218 85.941801 -490.63094 0 33800 -490.63126 -490.63126 -1.3491969 1.1471102 2.684351 -7.8790519 -490.63126 0 33900 -490.63126 -490.63126 0.66596508 2.5599548 -0.66019609 0.098136496 -490.63126 0 34000 -490.63126 -490.63126 -0.58509651 -0.41414586 -0.7003589 -0.64078477 -490.63126 0 34100 -490.63126 -490.63126 0.0016965867 0.00032357492 3.9093232e-05 0.004727092 -490.63126 0 34200 -490.63126 -490.63126 5.3588102e-06 -8.5484353e-06 7.2670053e-06 1.7357861e-05 -490.63126 0 34300 -490.63126 -490.63126 5.6109385e-08 4.0213139e-07 -4.8789326e-07 2.5409003e-07 -490.63126 0 34400 -490.63126 -490.63126 -3.8499363e-08 -9.3937017e-08 -3.2099153e-08 1.0538079e-08 -490.63126 0 34449 -490.63126 -490.63126 -8.5192249e-10 -2.4696141e-09 -1.0718686e-10 2.103343e-11 -490.63126 0 Loop time of 27.76 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 = -490.621131015 -490.631258488 -490.631258488 Force two-norm initial, final = 1.95863 3.20123e-12 Force max component initial, final = 1.7946 1.95679e-12 Final line search alpha, max atom move = 1 1.95679e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.942 | 24.942 | 24.942 | 0.0 | 89.85 Neigh | 0.91194 | 0.91194 | 0.91194 | 0.0 | 3.29 Comm | 0.55685 | 0.55685 | 0.55685 | 0.0 | 2.01 Output | 0.016908 | 0.016908 | 0.016908 | 0.0 | 0.06 Modify | 0.0019343 | 0.0019343 | 0.0019343 | 0.0 | 0.01 Other | | 1.33 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34449 -490.85197 -490.85197 -476.93298 566.81979 315.60976 -2313.2285 -490.85197 0 34500 -490.86237 -490.86237 120.21513 93.736771 279.76408 -12.855454 -490.86237 0 34600 -490.86285 -490.86285 4.8311596 -2.7718297 -10.920817 28.186126 -490.86285 0 34700 -490.86286 -490.86286 0.14997557 -0.42154936 0.23515358 0.63632249 -490.86286 0 34800 -490.86286 -490.86286 0.17259922 0.24477611 0.145736 0.12728555 -490.86286 0 34900 -490.86286 -490.86286 0.0087030332 -0.0050914375 -0.010613871 0.041814408 -490.86286 0 35000 -490.86286 -490.86286 0.00028445495 0.00033042097 0.0003109693 0.00021197458 -490.86286 0 35100 -490.86286 -490.86286 3.3370296e-07 -3.1690502e-07 5.2758566e-07 7.9042824e-07 -490.86286 0 35200 -490.86286 -490.86286 3.3560496e-07 7.1804213e-07 -1.4696593e-07 4.3573869e-07 -490.86286 0 35300 -490.86286 -490.86286 3.8696523e-09 3.6343657e-10 8.0352062e-09 3.210314e-09 -490.86286 0 35306 -490.86286 -490.86286 -1.5814444e-09 -1.5074795e-09 -3.2195144e-09 -1.7339274e-11 -490.86286 0 Loop time of 29.5192 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.851966157 -490.862864645 -490.862864645 Force two-norm initial, final = 1.99567 3.99876e-12 Force max component initial, final = 1.83332 2.55077e-12 Final line search alpha, max atom move = 1 2.55077e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.597 | 26.597 | 26.597 | 0.0 | 90.10 Neigh | 1.0117 | 1.0117 | 1.0117 | 0.0 | 3.43 Comm | 0.67256 | 0.67256 | 0.67256 | 0.0 | 2.28 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 0.01 Other | | 1.235 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35306 -491.08293 -491.08293 -470.84056 455.72046 397.5413 -2265.7835 -491.08293 0 35400 -491.09358 -491.09358 24.562276 44.373593 5.3701066 23.943128 -491.09358 0 35500 -491.0937 -491.0937 1.785752 6.4092976 -0.61880949 -0.43323213 -491.0937 0 35600 -491.0937 -491.0937 -0.2062529 1.3007452 -0.62242979 -1.2970741 -491.0937 0 35700 -491.0937 -491.0937 0.090592256 -0.089932074 0.31888551 0.042823337 -491.0937 0 35800 -491.0937 -491.0937 0.00010028882 -0.0031735712 0.00048370084 0.0029907368 -491.0937 0 35900 -491.0937 -491.0937 -0.00033305813 -0.00054583028 -0.00055273159 9.9387499e-05 -491.0937 0 36000 -491.0937 -491.0937 -2.231039e-05 2.4683127e-05 -4.7408044e-05 -4.4206252e-05 -491.0937 0 36100 -491.0937 -491.0937 3.1247011e-08 1.0730588e-07 4.3969872e-08 -5.7534719e-08 -491.0937 0 36200 -491.0937 -491.0937 1.6164305e-08 1.3922254e-08 6.9465756e-09 2.7624085e-08 -491.0937 0 36290 -491.0937 -491.0937 -2.4530346e-09 -1.003155e-08 -4.2051506e-09 6.8775964e-09 -491.0937 0 Loop time of 33.6559 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 = -491.08292693 -491.093703833 -491.093703833 Force two-norm initial, final = 1.95001 1.09998e-11 Force max component initial, final = 1.79511 7.94342e-12 Final line search alpha, max atom move = 1 7.94342e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.368 | 30.368 | 30.368 | 0.0 | 90.23 Neigh | 0.92167 | 0.92167 | 0.92167 | 0.0 | 2.74 Comm | 0.68922 | 0.68922 | 0.68922 | 0.0 | 2.05 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.00 Modify | 0.0023477 | 0.0023477 | 0.0023477 | 0.0 | 0.01 Other | | 1.674 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36290 -491.30257 -491.30257 -444.32797 286.58561 490.50645 -2110.076 -491.30257 0 36300 -491.3098 -491.3098 -220.76809 -413.42879 -339.91491 91.03944 -491.3098 0 36400 -491.31204 -491.31204 -8.5879862 8.3557252 44.687688 -78.807372 -491.31204 0 36500 -491.31222 -491.31222 2.600533 8.6901722 3.2172519 -4.1058251 -491.31222 0 36600 -491.31222 -491.31222 -2.3550746 -2.3415081 -4.518895 -0.20482075 -491.31222 0 36700 -491.31222 -491.31222 -0.085504781 -0.080608994 -0.40216119 0.22625584 -491.31222 0 36800 -491.31222 -491.31222 0.0064743234 0.11527778 -0.20163668 0.10578187 -491.31222 0 36900 -491.31222 -491.31222 -0.0057478009 0.0072772121 -0.013736886 -0.010783728 -491.31222 0 37000 -491.31222 -491.31222 -4.8717002e-07 -2.2010035e-05 6.7529699e-06 1.3795555e-05 -491.31222 0 37100 -491.31222 -491.31222 3.099735e-08 5.2507822e-08 3.2009444e-08 8.4747826e-09 -491.31222 0 37118 -491.31222 -491.31222 1.6198361e-08 2.1118368e-08 2.5191075e-08 2.2856416e-09 -491.31222 0 Loop time of 30.2781 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 = -491.302571734 -491.312223549 -491.312223549 Force two-norm initial, final = 1.81855 2.69157e-11 Force max component initial, final = 1.67122 1.99444e-11 Final line search alpha, max atom move = 1 1.99444e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.544 | 25.544 | 25.544 | 0.0 | 84.36 Neigh | 2.812 | 2.812 | 2.812 | 0.0 | 9.29 Comm | 0.69268 | 0.69268 | 0.69268 | 0.0 | 2.29 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0020304 | 0.0020304 | 0.0020304 | 0.0 | 0.01 Other | | 1.227 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 233 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37118 -491.49847 -491.49847 -391.48035 79.769556 591.50001 -1845.7106 -491.49847 0 37200 -491.50602 -491.50602 -48.524151 -59.126831 -169.64484 83.199221 -491.50602 0 37300 -491.50609 -491.50609 -0.21857021 -0.53386953 -0.6516186 0.52977749 -491.50609 0 37400 -491.50609 -491.50609 -0.081400139 -0.13494089 -0.045098849 -0.064160679 -491.50609 0 37500 -491.50609 -491.50609 -0.0031079845 0.013931671 0.020575755 -0.043831379 -491.50609 0 37600 -491.50609 -491.50609 -4.6078443e-06 -4.4949826e-06 -2.2521763e-06 -7.0763741e-06 -491.50609 0 37700 -491.50609 -491.50609 -4.7544833e-07 -8.1450938e-07 -5.9292499e-07 -1.891061e-08 -491.50609 0 37800 -491.50609 -491.50609 -3.6854556e-08 -3.9322313e-08 -1.0317266e-07 3.193131e-08 -491.50609 0 37885 -491.50609 -491.50609 5.1166459e-09 7.7005662e-09 3.3413247e-09 4.308047e-09 -491.50609 0 Loop time of 26.1946 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 = -491.498470405 -491.50608848 -491.50608848 Force two-norm initial, final = 1.61364 8.25282e-12 Force max component initial, final = 1.46142 6.09521e-12 Final line search alpha, max atom move = 1 6.09521e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.848 | 23.848 | 23.848 | 0.0 | 91.04 Neigh | 0.66047 | 0.66047 | 0.66047 | 0.0 | 2.52 Comm | 0.39822 | 0.39822 | 0.39822 | 0.0 | 1.52 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.01 Other | | 1.285 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37885 -491.65877 -491.65877 -319.93357 -161.46443 693.34784 -1491.6841 -491.65877 0 37900 -491.66266 -491.66266 4.1002319 231.55805 -191.84677 -27.410581 -491.66266 0 38000 -491.66387 -491.66387 4.4055076 3.5582273 16.02227 -6.3639741 -491.66387 0 38100 -491.66389 -491.66389 -2.824229 -1.5458776 -3.0049316 -3.9218777 -491.66389 0 38200 -491.66389 -491.66389 -0.40175281 0.29241152 -1.115464 -0.38220593 -491.66389 0 38300 -491.66389 -491.66389 -0.030284693 -0.036231131 -0.038232269 -0.016390678 -491.66389 0 38400 -491.66389 -491.66389 0.0019145239 -7.4277029e-05 0.012743038 -0.0069251898 -491.66389 0 38500 -491.66389 -491.66389 0.0025096384 0.0030530552 0.0031341907 0.0013416692 -491.66389 0 38600 -491.66389 -491.66389 -1.4638959e-06 -7.2611956e-05 5.399159e-05 1.4228678e-05 -491.66389 0 38700 -491.66389 -491.66389 3.2369919e-08 7.8036255e-08 1.0251738e-07 -8.3443874e-08 -491.66389 0 38707 -491.66389 -491.66389 -6.0010695e-08 3.5027007e-08 -1.2538801e-07 -8.9671079e-08 -491.66389 0 Loop time of 28.1267 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.658766666 -491.6638901 -491.6638901 Force two-norm initial, final = 1.36927 1.25709e-10 Force max component initial, final = 1.18082 9.92152e-11 Final line search alpha, max atom move = 1 9.92152e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.597 | 25.597 | 25.597 | 0.0 | 91.00 Neigh | 0.77938 | 0.77938 | 0.77938 | 0.0 | 2.77 Comm | 0.5241 | 0.5241 | 0.5241 | 0.0 | 1.86 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.01 Other | | 1.224 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 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 : 38707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38707 -491.77454 -491.77454 -233.41045 -415.06209 784.52353 -1069.6928 -491.77454 0 38800 -491.77725 -491.77725 4.2859635 -31.890566 41.968719 2.7797374 -491.77725 0 38900 -491.7773 -491.7773 -2.9324293 -0.74715772 -6.1195707 -1.9305593 -491.7773 0 39000 -491.7773 -491.7773 -0.39227167 -1.5217403 1.740564 -1.3956388 -491.7773 0 39100 -491.7773 -491.7773 -0.11295686 -0.085074816 -0.17356741 -0.080228349 -491.7773 0 39200 -491.7773 -491.7773 -0.015446197 -0.012588469 -0.017471908 -0.016278214 -491.7773 0 39300 -491.7773 -491.7773 -4.5994503e-07 -4.0430245e-06 -7.3536597e-06 1.0016849e-05 -491.7773 0 39400 -491.7773 -491.7773 1.9459404e-06 1.4993727e-06 1.7561697e-06 2.5822787e-06 -491.7773 0 39475 -491.7773 -491.7773 1.6757024e-08 1.0581759e-08 1.7509903e-08 2.217941e-08 -491.7773 0 Loop time of 26.7777 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.774539534 -491.777300747 -491.777300747 Force two-norm initial, final = 1.13823 3.09114e-11 Force max component initial, final = 0.846606 1.75567e-11 Final line search alpha, max atom move = 1 1.75567e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.908 | 23.908 | 23.908 | 0.0 | 89.28 Neigh | 1.0399 | 1.0399 | 1.0399 | 0.0 | 3.88 Comm | 0.47069 | 0.47069 | 0.47069 | 0.0 | 1.76 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 0.01 Other | | 1.357 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39475 -491.84173 -491.84173 -136.54316 -650.02517 855.78637 -615.39068 -491.84173 0 39500 -491.84273 -491.84273 47.119033 20.654367 55.57707 65.125661 -491.84273 0 39600 -491.84282 -491.84282 -3.335034 -4.187736 -2.1000072 -3.7173589 -491.84282 0 39700 -491.84283 -491.84283 0.0038534811 0.092448194 -0.19492174 0.11403399 -491.84283 0 39800 -491.84283 -491.84283 0.068366613 0.39245699 0.00084302013 -0.18820017 -491.84283 0 39830 -491.84283 -491.84283 0.19137298 0.20267174 0.17722419 0.19422302 -491.84283 0 Loop time of 12.3243 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 = energy tolerance Energy initial, next-to-last, final = -491.841729284 -491.842825933 -491.842825933 Force two-norm initial, final = 0.994942 0.000268653 Force max component initial, final = 0.677221 0.000160411 Final line search alpha, max atom move = 1 0.000160411 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 89.32 Neigh | 0.42621 | 0.42621 | 0.42621 | 0.0 | 3.46 Comm | 0.23533 | 0.23533 | 0.23533 | 0.0 | 1.91 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.01 Other | | 0.6541 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 39830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39830 -491.86241 -491.86241 -46.270152 -841.99637 893.19558 -190.00967 -491.86241 0 39900 -491.86277 -491.86277 -0.92831536 -1.4178768 -0.72985347 -0.63721576 -491.86277 0 40000 -491.86277 -491.86277 -0.61023906 1.4620371 -2.8199509 -0.47280331 -491.86277 0 40100 -491.86277 -491.86277 -0.074803085 -0.032874306 0.95742735 -1.1489623 -491.86277 0 40200 -491.86277 -491.86277 0.56047474 -2.8215089 4.1059939 0.3969392 -491.86277 0 40300 -491.86277 -491.86277 0.095324252 0.07869212 0.13434013 0.072940503 -491.86277 0 40400 -491.86277 -491.86277 0.16091734 0.30680724 -0.41606763 0.59201241 -491.86277 0 40500 -491.86277 -491.86277 0.10435863 0.16959806 0.048354077 0.095123769 -491.86277 0 40600 -491.86277 -491.86277 0.014597617 -0.0077979924 0.039869059 0.011721786 -491.86277 0 40700 -491.86277 -491.86277 2.185619e-06 -1.2999395e-07 2.7252677e-06 3.9615833e-06 -491.86277 0 40800 -491.86277 -491.86277 1.4584717e-08 -2.1760595e-08 1.7224217e-08 4.8290528e-08 -491.86277 0 40900 -491.86277 -491.86277 4.3313193e-09 -5.0431907e-09 -1.6072978e-09 1.9644446e-08 -491.86277 0 40945 -491.86277 -491.86277 4.6673799e-09 6.8035472e-10 1.0174422e-08 3.1473627e-09 -491.86277 0 Loop time of 37.3562 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 = energy tolerance Energy initial, next-to-last, final = -491.862410737 -491.862769357 -491.862769357 Force two-norm initial, final = 0.984707 8.99084e-12 Force max component initial, final = 0.70677 8.04764e-12 Final line search alpha, max atom move = 1 8.04764e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.334 | 34.334 | 34.334 | 0.0 | 91.91 Neigh | 0.20948 | 0.20948 | 0.20948 | 0.0 | 0.56 Comm | 0.71647 | 0.71647 | 0.71647 | 0.0 | 1.92 Output | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.00 Modify | 0.039457 | 0.039457 | 0.039457 | 0.0 | 0.11 Other | | 2.056 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 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 : 40945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40945 -491.85613 -491.85613 13.851048 -1.0418355 -19.918227 62.513208 -491.85613 0 41000 -491.85614 -491.85614 2.7350583 4.7163631 0.98700747 2.5018043 -491.85614 0 41100 -491.85614 -491.85614 0.053921959 0.51568914 -0.69904463 0.34512137 -491.85614 0 41200 -491.85614 -491.85614 0.23068639 0.49453575 -0.17088715 0.36841056 -491.85614 0 41256 -491.85614 -491.85614 0.12721827 0.11417819 0.048754427 0.2187222 -491.85614 0 Loop time of 10.3974 on 1 procs for 311 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.856132135 -491.856141243 -491.856141243 Force two-norm initial, final = 0.0546999 0.000224963 Force max component initial, final = 0.0494643 0.000173065 Final line search alpha, max atom move = 1 0.000173065 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6697 | 9.6697 | 9.6697 | 0.0 | 93.00 Neigh | 0.06876 | 0.06876 | 0.06876 | 0.0 | 0.66 Comm | 0.17186 | 0.17186 | 0.17186 | 0.0 | 1.65 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.017096 | 0.017096 | 0.017096 | 0.0 | 0.16 Other | | 0.4699 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 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 : 41256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41256 -491.83582 -491.83582 45.543236 -947.28884 889.98044 193.93811 -491.83582 0 41300 -491.83619 -491.83619 -17.133845 -19.332574 -20.358825 -11.710135 -491.83619 0 41400 -491.83619 -491.83619 0.40048662 0.99664265 0.52404485 -0.31922764 -491.83619 0 41500 -491.83619 -491.83619 -0.22972783 -0.11094642 -0.23224968 -0.34598738 -491.83619 0 41600 -491.83619 -491.83619 -0.0043370009 0.010140472 -0.0016169368 -0.021534537 -491.83619 0 41700 -491.83619 -491.83619 4.69653e-05 -0.00015678173 0.0003684424 -7.0764773e-05 -491.83619 0 41785 -491.83619 -491.83619 -6.2518178e-08 -4.7508594e-07 5.5165106e-07 -2.6411966e-07 -491.83619 0 Loop time of 17.8517 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.835818362 -491.836194479 -491.836194479 Force two-norm initial, final = 1.04149 6.57946e-10 Force max component initial, final = 0.749559 4.36356e-10 Final line search alpha, max atom move = 1 4.36356e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.467 | 16.467 | 16.467 | 0.0 | 92.24 Neigh | 0.19317 | 0.19317 | 0.19317 | 0.0 | 1.08 Comm | 0.31157 | 0.31157 | 0.31157 | 0.0 | 1.75 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.02168 | 0.02168 | 0.02168 | 0.0 | 0.12 Other | | 0.8578 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 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 : 41785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41785 -491.78788 -491.78788 107.41404 -991.86699 851.83405 462.27505 -491.78788 0 41800 -491.78855 -491.78855 -24.348781 -12.45726 -53.699841 -6.8892429 -491.78855 0 41900 -491.78863 -491.78863 -2.4705306 -11.617222 1.7880018 2.4176286 -491.78863 0 42000 -491.78863 -491.78863 -0.37627419 -0.635337 -1.476783 0.98329739 -491.78863 0 42100 -491.78863 -491.78863 -0.39649942 0.039344402 -0.30795907 -0.9208836 -491.78863 0 42200 -491.78863 -491.78863 0.0025929074 -0.0022581089 0.0095733033 0.00046352787 -491.78863 0 42300 -491.78863 -491.78863 5.000176e-06 -0.00017258093 6.616583e-05 0.00012141563 -491.78863 0 42400 -491.78863 -491.78863 -9.2754507e-07 -1.1330846e-06 1.2276728e-06 -2.8772234e-06 -491.78863 0 42500 -491.78863 -491.78863 -5.5015088e-08 -6.2695977e-08 -4.5442316e-08 -5.6906971e-08 -491.78863 0 42548 -491.78863 -491.78863 1.875868e-08 3.4145863e-09 -1.2338688e-08 6.5200141e-08 -491.78863 0 Loop time of 25.8733 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.787881955 -491.788626009 -491.788626009 Force two-norm initial, final = 1.10457 5.3999e-11 Force max component initial, final = 0.784852 5.15887e-11 Final line search alpha, max atom move = 1 5.15887e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.758 | 23.758 | 23.758 | 0.0 | 91.83 Neigh | 0.46006 | 0.46006 | 0.46006 | 0.0 | 1.78 Comm | 0.52208 | 0.52208 | 0.52208 | 0.0 | 2.02 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 0.01 Other | | 1.13 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42548 -491.72409 -491.72409 142.37522 -965.25294 774.55633 617.82228 -491.72409 0 42600 -491.72512 -491.72512 3.7503934 1.692368 6.3062298 3.2525823 -491.72512 0 42700 -491.72515 -491.72515 0.77068061 0.8775964 0.3584508 1.0759946 -491.72515 0 42800 -491.72515 -491.72515 -0.10447525 0.043111131 0.31017135 -0.66670823 -491.72515 0 42900 -491.72515 -491.72515 0.00098197912 0.0029765328 0.0028625866 -0.0028931821 -491.72515 0 43000 -491.72515 -491.72515 5.5405679e-06 3.7145414e-06 2.8136814e-06 1.0093481e-05 -491.72515 0 43100 -491.72515 -491.72515 1.9854475e-08 -5.4999859e-08 1.395399e-07 -2.4976616e-08 -491.72515 0 43196 -491.72515 -491.72515 8.3054506e-10 -1.6503505e-10 3.2761487e-10 2.3290554e-09 -491.72515 0 Loop time of 21.9482 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.724089363 -491.725146885 -491.725146885 Force two-norm initial, final = 1.10732 3.56797e-12 Force max component initial, final = 0.763836 1.8429e-12 Final line search alpha, max atom move = 1 1.8429e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.094 | 20.094 | 20.094 | 0.0 | 91.55 Neigh | 0.37433 | 0.37433 | 0.37433 | 0.0 | 1.71 Comm | 0.45679 | 0.45679 | 0.45679 | 0.0 | 2.08 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.01 Other | | 1.021 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 43196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43196 -491.65574 -491.65574 149.93947 -881.67787 667.35837 664.1379 -491.65574 0 43200 -491.65647 -491.65647 71.14897 -391.50931 -28.320612 633.27683 -491.65647 0 43300 -491.65687 -491.65687 -3.548028 -11.623063 -0.54891156 1.5278904 -491.65687 0 43400 -491.65687 -491.65687 -0.53819225 -2.6569662 2.3253341 -1.2829446 -491.65687 0 43500 -491.65687 -491.65687 0.01696208 0.022751544 0.074099963 -0.045965265 -491.65687 0 43600 -491.65687 -491.65687 0.01500447 -0.0018425412 0.012107885 0.034748065 -491.65687 0 43700 -491.65687 -491.65687 2.0889603e-05 -0.00010714504 0.00020361062 -3.3796774e-05 -491.65687 0 43800 -491.65687 -491.65687 1.5125098e-07 1.9588332e-07 1.1992034e-07 1.3794927e-07 -491.65687 0 43860 -491.65687 -491.65687 6.9961215e-09 2.1900231e-09 6.2720232e-09 1.2526318e-08 -491.65687 0 Loop time of 22.5638 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.655744773 -491.656866115 -491.656866115 Force two-norm initial, final = 1.0365 1.26883e-11 Force max component initial, final = 0.697755 9.91236e-12 Final line search alpha, max atom move = 1 9.91236e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.596 | 20.596 | 20.596 | 0.0 | 91.28 Neigh | 0.50379 | 0.50379 | 0.50379 | 0.0 | 2.23 Comm | 0.38965 | 0.38965 | 0.38965 | 0.0 | 1.73 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0015392 | 0.0015392 | 0.0015392 | 0.0 | 0.01 Other | | 1.073 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43860 -491.5923 -491.5923 141.60457 -739.93396 543.41363 621.33404 -491.5923 0 43900 -491.5932 -491.5932 -3.9603049 -60.060908 9.9853119 38.194682 -491.5932 0 44000 -491.59324 -491.59324 0.81019178 1.0376716 2.287299 -0.89439529 -491.59324 0 44100 -491.59324 -491.59324 0.1086429 0.26262453 0.45633129 -0.39302712 -491.59324 0 44200 -491.59324 -491.59324 0.038694447 -0.025777487 -0.11226026 0.25412109 -491.59324 0 44299 -491.59324 -491.59324 0.0020671562 0.0026929201 -0.0030079778 0.0065165263 -491.59324 0 Loop time of 15.2261 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.592303803 -491.593240124 -491.593240124 Force two-norm initial, final = 0.893164 8.86993e-06 Force max component initial, final = 0.585627 5.15715e-06 Final line search alpha, max atom move = 1 5.15715e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.528 | 13.528 | 13.528 | 0.0 | 88.85 Neigh | 0.50106 | 0.50106 | 0.50106 | 0.0 | 3.29 Comm | 0.39933 | 0.39933 | 0.39933 | 0.0 | 2.62 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.01 Other | | 0.7964 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44299 -491.54107 -491.54107 114.1093 -562.65795 401.69098 503.29486 -491.54107 0 44300 -491.54118 -491.54118 -119.91052 -127.77598 -22.123909 -209.83167 -491.54118 0 44400 -491.54167 -491.54167 -2.5223711 -1.2260523 -2.7876319 -3.5534289 -491.54167 0 44500 -491.54167 -491.54167 0.055804784 0.10123982 -0.15031531 0.21648984 -491.54167 0 44600 -491.54167 -491.54167 -0.00067523407 0.004990611 -0.002479823 -0.0045364902 -491.54167 0 44700 -491.54167 -491.54167 -7.8244644e-08 -1.6266401e-05 -1.2494436e-05 2.8526103e-05 -491.54167 0 44759 -491.54167 -491.54167 -5.5474892e-07 -7.1472214e-07 -1.1912211e-06 2.416965e-07 -491.54167 0 Loop time of 15.6744 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.541071909 -491.541672204 -491.541672204 Force two-norm initial, final = 0.690288 1.12447e-09 Force max component initial, final = 0.445356 9.42811e-10 Final line search alpha, max atom move = 1 9.42811e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.374 | 14.374 | 14.374 | 0.0 | 91.70 Neigh | 0.30481 | 0.30481 | 0.30481 | 0.0 | 1.94 Comm | 0.42493 | 0.42493 | 0.42493 | 0.0 | 2.71 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.01 Other | | 0.5694 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 44759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44759 -491.50714 -491.50714 73.16064 -361.05751 249.04252 331.4969 -491.50714 0 44800 -491.50739 -491.50739 -3.184462 -3.1748105 -2.3237876 -4.0547878 -491.50739 0 44900 -491.5074 -491.5074 2.148918 0.20528887 3.5694679 2.6719972 -491.5074 0 45000 -491.5074 -491.5074 0.019241411 -0.71374162 2.9496183 -2.1781524 -491.5074 0 45100 -491.5074 -491.5074 -0.11372809 0.0061068771 0.15885814 -0.50614929 -491.5074 0 45200 -491.5074 -491.5074 0.0082491936 0.061898524 -0.013597587 -0.023553357 -491.5074 0 45300 -491.5074 -491.5074 -0.00017043435 -0.00037160536 0.0002001686 -0.00033986631 -491.5074 0 45400 -491.5074 -491.5074 -1.8058288e-06 -4.3655545e-06 -7.0353502e-07 -3.4839693e-07 -491.5074 0 45500 -491.5074 -491.5074 -4.513109e-08 -5.8297799e-08 -1.9334727e-08 -5.7760746e-08 -491.5074 0 45519 -491.5074 -491.5074 -1.4265906e-08 -7.1508044e-09 -3.727954e-08 1.6326276e-09 -491.5074 0 Loop time of 25.6717 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.507139084 -491.5074029 -491.5074029 Force two-norm initial, final = 0.444492 3.42651e-11 Force max component initial, final = 0.285803 2.95083e-11 Final line search alpha, max atom move = 1 2.95083e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.36 | 23.36 | 23.36 | 0.0 | 90.99 Neigh | 0.37562 | 0.37562 | 0.37562 | 0.0 | 1.46 Comm | 0.55824 | 0.55824 | 0.55824 | 0.0 | 2.17 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.09 Other | | 1.355 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 45519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45519 -491.49356 -491.49356 33.227565 -139.17126 100.937 137.91696 -491.49356 0 45600 -491.4936 -491.4936 0.69288704 -3.4860119 -1.259824 6.824497 -491.4936 0 45700 -491.4936 -491.4936 -1.0927027 0.17999488 -1.2641035 -2.1939994 -491.4936 0 45800 -491.49361 -491.49361 -0.0036759574 0.65833754 -0.24290526 -0.42646015 -491.49361 0 45900 -491.49361 -491.49361 -0.39405066 0.052879937 -0.7981717 -0.43686023 -491.49361 0 46000 -491.49361 -491.49361 -0.0061159619 -0.0078070628 -0.005209679 -0.0053311438 -491.49361 0 46100 -491.49361 -491.49361 -0.0007548794 -0.0038918863 0.0018902702 -0.00026302214 -491.49361 0 46200 -491.49361 -491.49361 -4.1653608e-05 -4.1901401e-05 -0.00015892212 7.5862694e-05 -491.49361 0 46300 -491.49361 -491.49361 -6.7642043e-08 2.043281e-07 -3.1111269e-07 -9.6141534e-08 -491.49361 0 46388 -491.49361 -491.49361 -5.3587134e-09 -4.5281551e-09 -7.1723895e-09 -4.3755956e-09 -491.49361 0 Loop time of 28.8742 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.493555714 -491.493605143 -491.493605143 Force two-norm initial, final = 0.178812 2.03894e-11 Force max component initial, final = 0.110169 5.67763e-12 Final line search alpha, max atom move = 1 5.67763e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.843 | 26.843 | 26.843 | 0.0 | 92.97 Neigh | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.35 Comm | 0.46 | 0.46 | 0.46 | 0.0 | 1.59 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.018317 | 0.018317 | 0.018317 | 0.0 | 0.06 Other | | 1.452 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 46388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46388 -491.50144 -491.50144 -15.336641 83.033135 -55.037391 -74.005668 -491.50144 0 46400 -491.50146 -491.50146 -5.3177266 -11.220991 -4.6001703 -0.13201865 -491.50146 0 46500 -491.50146 -491.50146 -1.2761447 -0.045663451 -1.1699687 -2.6128019 -491.50146 0 46600 -491.50146 -491.50146 -0.023368942 0.094976317 -0.15191329 -0.013169851 -491.50146 0 46616 -491.50146 -491.50146 -0.002222396 -0.0090416411 0.0033618557 -0.00098740265 -491.50146 0 Loop time of 7.76223 on 1 procs for 228 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.501440853 -491.501461674 -491.501461674 Force two-norm initial, final = 0.101596 2.34197e-05 Force max component initial, final = 0.0657308 7.15729e-06 Final line search alpha, max atom move = 1 7.15729e-06 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0659 | 7.0659 | 7.0659 | 0.0 | 91.03 Neigh | 0.21045 | 0.21045 | 0.21045 | 0.0 | 2.71 Comm | 0.10337 | 0.10337 | 0.10337 | 0.0 | 1.33 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.01 Other | | 0.3818 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 46616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46616 -491.5301 -491.5301 -58.629745 303.57671 -203.62723 -275.83871 -491.5301 0 46700 -491.53028 -491.53028 1.7249449 3.6661501 3.4338044 -1.9251197 -491.53028 0 46800 -491.53028 -491.53028 0.08191355 -0.0053961164 1.1753652 -0.92422842 -491.53028 0 46900 -491.53028 -491.53028 0.09467434 0.04259586 0.054681997 0.18674516 -491.53028 0 47000 -491.53028 -491.53028 1.0895367e-05 7.1901452e-05 -5.5186672e-05 1.5971321e-05 -491.53028 0 47100 -491.53028 -491.53028 -7.4020527e-09 -6.8773505e-09 -2.1842496e-08 6.5136882e-09 -491.53028 0 47200 -491.53028 -491.53028 -1.7522543e-08 -2.325308e-08 -7.9879879e-10 -2.8515749e-08 -491.53028 0 47207 -491.53028 -491.53028 -2.3798122e-09 -2.6260526e-08 6.8083168e-10 1.8440258e-08 -491.53028 0 Loop time of 20.0675 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 = -491.530095481 -491.530283264 -491.530283264 Force two-norm initial, final = 0.37037 3.27605e-11 Force max component initial, final = 0.240316 2.07853e-11 Final line search alpha, max atom move = 1 2.07853e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.361 | 18.361 | 18.361 | 0.0 | 91.50 Neigh | 0.37952 | 0.37952 | 0.37952 | 0.0 | 1.89 Comm | 0.29931 | 0.29931 | 0.29931 | 0.0 | 1.49 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.11 Other | | 1.005 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47207 -491.57697 -491.57697 -96.035384 506.2274 -350.05138 -444.28218 -491.57697 0 47300 -491.57746 -491.57746 -2.3309503 -3.9132586 -3.994664 0.9150717 -491.57746 0 47400 -491.57746 -491.57746 -1.2375509 -0.042803487 -3.1186681 -0.55118104 -491.57746 0 47500 -491.57746 -491.57746 0.82801858 0.98364127 0.0728891 1.4275254 -491.57746 0 47600 -491.57746 -491.57746 0.11951826 0.072708718 0.15918471 0.12666134 -491.57746 0 47700 -491.57746 -491.57746 -0.001792236 -0.0043312368 0.0011107295 -0.0021562008 -491.57746 0 47800 -491.57746 -491.57746 0.0014556163 0.0028725061 0.0023615993 -0.00086725652 -491.57746 0 47900 -491.57746 -491.57746 0.0019914146 0.0016971959 -0.0050815308 0.0093585787 -491.57746 0 48000 -491.57746 -491.57746 -1.4546137e-08 -6.2747614e-08 -8.3838005e-08 1.0294721e-07 -491.57746 0 48019 -491.57746 -491.57746 4.8215198e-08 9.3650896e-08 2.8167638e-08 2.2827058e-08 -491.57746 0 Loop time of 27.3667 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.576974066 -491.577464182 -491.577464182 Force two-norm initial, final = 0.613086 8.16933e-11 Force max component initial, final = 0.400723 7.41153e-11 Final line search alpha, max atom move = 1 7.41153e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.896 | 24.896 | 24.896 | 0.0 | 90.97 Neigh | 0.52094 | 0.52094 | 0.52094 | 0.0 | 1.90 Comm | 0.66549 | 0.66549 | 0.66549 | 0.0 | 2.43 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 0.01 Other | | 1.282 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 48019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48019 -491.63751 -491.63751 -131.56026 680.86934 -494.07125 -581.47888 -491.63751 0 48100 -491.63833 -491.63833 9.7346729 -13.830858 -11.052112 54.086989 -491.63833 0 48200 -491.63834 -491.63834 0.98211664 3.8093477 -0.82731149 -0.035686245 -491.63834 0 48300 -491.63834 -491.63834 0.012660094 0.016269665 -0.025159336 0.046869954 -491.63834 0 48400 -491.63834 -491.63834 0.015456822 0.03667363 -0.012129832 0.02182667 -491.63834 0 48500 -491.63834 -491.63834 7.5960696e-06 1.7520726e-05 -6.4354572e-06 1.170294e-05 -491.63834 0 48600 -491.63834 -491.63834 2.7762137e-06 2.3546054e-06 1.9078651e-06 4.0661705e-06 -491.63834 0 48700 -491.63834 -491.63834 1.7419987e-09 -9.1510113e-09 4.3125383e-08 -2.8748375e-08 -491.63834 0 48800 -491.63834 -491.63834 -6.9779967e-09 -2.6224778e-09 -1.1568863e-08 -6.7426491e-09 -491.63834 0 Loop time of 26.4624 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 = -491.637509902 -491.638343997 -491.638343997 Force two-norm initial, final = 0.824396 1.20034e-11 Force max component initial, final = 0.538937 9.15816e-12 Final line search alpha, max atom move = 1 9.15816e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.064 | 24.064 | 24.064 | 0.0 | 90.94 Neigh | 0.61133 | 0.61133 | 0.61133 | 0.0 | 2.31 Comm | 0.43589 | 0.43589 | 0.43589 | 0.0 | 1.65 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 0.01 Other | | 1.349 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 48800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48800 -491.70502 -491.70502 -140.79197 830.22793 -616.06064 -636.54321 -491.70502 0 48900 -491.70608 -491.70608 -6.2580539 -10.73445 3.0396203 -11.079332 -491.70608 0 49000 -491.70608 -491.70608 -0.72783057 -1.74993 1.9320367 -2.3655984 -491.70608 0 49100 -491.70608 -491.70608 -0.25589074 -0.38520763 -0.20440358 -0.17806103 -491.70608 0 49200 -491.70608 -491.70608 -0.00013282172 -0.0019441414 -0.0017199326 0.0032656088 -491.70608 0 49300 -491.70608 -491.70608 -0.0004033877 -9.39915e-05 -0.00029050825 -0.00082566335 -491.70608 0 49400 -491.70608 -491.70608 -0.00044503931 -0.00053596986 -0.00010005436 -0.00069909372 -491.70608 0 49492 -491.70608 -491.70608 9.981509e-06 -3.7643515e-06 1.2326913e-05 2.1381966e-05 -491.70608 0 Loop time of 23.6873 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.705022299 -491.706081978 -491.706081978 Force two-norm initial, final = 0.976362 2.53711e-08 Force max component initial, final = 0.657112 1.6925e-08 Final line search alpha, max atom move = 1 1.6925e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.782 | 21.782 | 21.782 | 0.0 | 91.96 Neigh | 0.56181 | 0.56181 | 0.56181 | 0.0 | 2.37 Comm | 0.37294 | 0.37294 | 0.37294 | 0.0 | 1.57 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.01 Other | | 0.9683 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49492 -491.77066 -491.77066 -137.88216 930.89571 -726.69059 -617.85161 -491.77066 0 49500 -491.77142 -491.77142 -30.707128 -84.159141 -36.974622 29.012379 -491.77142 0 49600 -491.77172 -491.77172 -0.63173499 -1.5702556 -1.2999406 0.97499123 -491.77172 0 49700 -491.77172 -491.77172 0.51501506 0.8821737 1.4795077 -0.81663621 -491.77172 0 49800 -491.77172 -491.77172 0.51690693 0.42655561 1.1124801 0.011685081 -491.77172 0 49900 -491.77172 -491.77172 -0.031213923 -0.41082117 0.53953941 -0.22236001 -491.77172 0 50000 -491.77172 -491.77172 -0.0023996219 -0.022034732 -0.0049791687 0.019815035 -491.77172 0 50100 -491.77172 -491.77172 -0.0012529189 -0.0016644886 -0.0006296241 -0.001464644 -491.77172 0 50200 -491.77172 -491.77172 7.3505111e-06 -8.5286135e-06 1.9537516e-05 1.1042631e-05 -491.77172 0 50300 -491.77172 -491.77172 -2.6949585e-08 -1.6899895e-08 4.9508727e-09 -6.8899733e-08 -491.77172 0 50400 -491.77172 -491.77172 4.1522259e-10 -1.4971379e-09 -7.7718049e-10 3.5199862e-09 -491.77172 0 50408 -491.77172 -491.77172 1.8850459e-09 2.9480108e-09 4.5738035e-09 -1.8666766e-09 -491.77172 0 Loop time of 30.8967 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 = -491.770655871 -491.771724538 -491.771724538 Force two-norm initial, final = 1.06803 5.30501e-12 Force max component initial, final = 0.736729 3.62053e-12 Final line search alpha, max atom move = 1 3.62053e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.352 | 28.352 | 28.352 | 0.0 | 91.76 Neigh | 0.39987 | 0.39987 | 0.39987 | 0.0 | 1.29 Comm | 0.60236 | 0.60236 | 0.60236 | 0.0 | 1.95 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.00 Modify | 0.018554 | 0.018554 | 0.018554 | 0.0 | 0.06 Other | | 1.523 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50408 -491.82367 -491.82367 -107.07869 981.90217 -811.22959 -491.90865 -491.82367 0 50500 -491.82448 -491.82448 -3.4748437 -11.228955 8.4832751 -7.6788515 -491.82448 0 50600 -491.82449 -491.82449 0.50075296 0.19612599 1.8114051 -0.50527222 -491.82449 0 50700 -491.82449 -491.82449 -0.17315039 -0.26422601 -0.13513471 -0.12009046 -491.82449 0 50800 -491.82449 -491.82449 -0.013490276 -0.019504057 -0.0065936705 -0.014373099 -491.82449 0 50873 -491.82449 -491.82449 2.4941432e-08 3.3290745e-07 -2.3740512e-07 -2.0678029e-08 -491.82449 0 Loop time of 16.8597 on 1 procs for 465 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.823668531 -491.824485754 -491.824485754 Force two-norm initial, final = 1.08893 8.82335e-10 Force max component initial, final = 0.777037 2.63328e-10 Final line search alpha, max atom move = 1 2.63328e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.211 | 15.211 | 15.211 | 0.0 | 90.22 Neigh | 0.70558 | 0.70558 | 0.70558 | 0.0 | 4.19 Comm | 0.29725 | 0.29725 | 0.29725 | 0.0 | 1.76 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0022905 | 0.0022905 | 0.0022905 | 0.0 | 0.01 Other | | 0.6432 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 50873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50873 -491.85226 -491.85226 -56.595375 960.42472 -867.9644 -262.24644 -491.85226 0 50900 -491.85269 -491.85269 -1.666157 -2.0957136 14.074449 -16.977206 -491.85269 0 51000 -491.8527 -491.8527 1.7255492 -1.6934403 2.3365452 4.5335427 -491.8527 0 51100 -491.8527 -491.8527 0.39510507 1.198727 0.036969256 -0.050381023 -491.8527 0 51200 -491.8527 -491.8527 0.0681454 0.076111268 0.10213543 0.0261895 -491.8527 0 51300 -491.8527 -491.8527 0.00019908312 0.00091092424 0.0011833082 -0.0014969831 -491.8527 0 51398 -491.8527 -491.8527 5.0057731e-07 -1.2811757e-06 1.8605911e-06 9.2231655e-07 -491.8527 0 Loop time of 18.377 on 1 procs for 525 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 = -491.852255248 -491.852702282 -491.852702282 Force two-norm initial, final = 1.04788 1.4818e-08 Force max component initial, final = 0.759995 3.509e-09 Final line search alpha, max atom move = 1 3.509e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.873 | 16.873 | 16.873 | 0.0 | 91.82 Neigh | 0.31212 | 0.31212 | 0.31212 | 0.0 | 1.70 Comm | 0.31643 | 0.31643 | 0.31643 | 0.0 | 1.72 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 0.01 Other | | 0.8737 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 51398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51398 -491.84496 -491.84496 14.119341 863.78828 -893.14697 71.716713 -491.84496 0 51400 -491.84521 -491.84521 24.343601 19.579533 21.023373 32.427898 -491.84521 0 51500 -491.84525 -491.84525 4.4872844 10.773829 -6.6300654 9.3180894 -491.84525 0 51600 -491.84525 -491.84525 0.31045012 2.2577461 -0.69441596 -0.6319798 -491.84525 0 51700 -491.84525 -491.84525 -0.015464989 -0.062004676 0.10299851 -0.0873888 -491.84525 0 51800 -491.84525 -491.84525 -0.010731992 0.0012812485 -0.0011108232 -0.032366402 -491.84525 0 51900 -491.84525 -491.84525 0.00031418093 0.000309851 -5.5160682e-05 0.00068785247 -491.84525 0 52000 -491.84525 -491.84525 -0.00032056483 -0.00030446305 -6.9165114e-05 -0.00058806631 -491.84525 0 52100 -491.84525 -491.84525 2.0553404e-06 2.6566401e-06 8.0160331e-07 2.7077777e-06 -491.84525 0 52173 -491.84525 -491.84525 1.5277944e-07 4.8059694e-07 -9.6699739e-07 9.4473878e-07 -491.84525 0 Loop time of 27.1544 on 1 procs for 775 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.844958745 -491.845249439 -491.845249439 Force two-norm initial, final = 0.985481 1.14515e-09 Force max component initial, final = 0.706735 7.6546e-10 Final line search alpha, max atom move = 1 7.6546e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.163 | 25.163 | 25.163 | 0.0 | 92.67 Neigh | 0.33015 | 0.33015 | 0.33015 | 0.0 | 1.22 Comm | 0.36229 | 0.36229 | 0.36229 | 0.0 | 1.33 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.022218 | 0.022218 | 0.022218 | 0.0 | 0.08 Other | | 1.276 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 52173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52173 -491.79302 -491.79302 112.51601 713.82539 -878.20564 501.92828 -491.79302 0 52200 -491.79376 -491.79376 8.5457968 13.948317 10.96776 0.72131343 -491.79376 0 52300 -491.79382 -491.79382 -0.019714119 -0.79689916 -1.0842312 1.821988 -491.79382 0 52400 -491.79382 -491.79382 2.0206871 0.13783794 1.7611611 4.1630622 -491.79382 0 52500 -491.79382 -491.79382 -0.76327802 -0.18242639 -1.8459252 -0.26148251 -491.79382 0 52600 -491.79382 -491.79382 0.3936356 0.44608372 0.25780969 0.47701339 -491.79382 0 52700 -491.79382 -491.79382 0.0074195902 -0.042194462 -0.14267872 0.20713195 -491.79382 0 52800 -491.79382 -491.79382 -0.047606774 -0.050424374 -0.0417517 -0.050644248 -491.79382 0 52900 -491.79382 -491.79382 0.0071265158 0.004227408 0.0082325907 0.0089195488 -491.79382 0 53000 -491.79382 -491.79382 -0.0038151334 0.010328238 -0.024686076 0.0029124373 -491.79382 0 53100 -491.79382 -491.79382 0.0026181725 0.0028622777 0.0021437412 0.0028484984 -491.79382 0 53200 -491.79382 -491.79382 -3.7769781e-05 -0.00090178331 0.0012526235 -0.00046414956 -491.79382 0 53300 -491.79382 -491.79382 4.8851755e-08 8.1076297e-08 2.0484536e-08 4.4994433e-08 -491.79382 0 53400 -491.79382 -491.79382 4.7065903e-11 3.7113084e-08 6.238015e-08 -9.9352036e-08 -491.79382 0 53463 -491.79382 -491.79382 1.299925e-09 1.2798015e-08 1.9759142e-08 -2.8657382e-08 -491.79382 0 Loop time of 43.6799 on 1 procs for 1290 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.79302448 -491.793817245 -491.793817245 Force two-norm initial, final = 0.989708 2.97134e-11 Force max component initial, final = 0.694917 2.26747e-11 Final line search alpha, max atom move = 1 2.26747e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.096 | 40.096 | 40.096 | 0.0 | 91.80 Neigh | 0.40278 | 0.40278 | 0.40278 | 0.0 | 0.92 Comm | 0.82955 | 0.82955 | 0.82955 | 0.0 | 1.90 Output | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.00 Modify | 0.0030751 | 0.0030751 | 0.0030751 | 0.0 | 0.01 Other | | 2.348 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 53463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53463 -491.69239 -491.69239 206.02184 486.06947 -833.51262 965.50868 -491.69239 0 53500 -491.69445 -491.69445 -24.384651 19.003309 10.692947 -102.85021 -491.69445 0 53600 -491.69462 -491.69462 -5.6865969 -17.150318 -5.4659894 5.5565163 -491.69462 0 53700 -491.69462 -491.69462 0.021028764 0.92213663 -0.12530553 -0.73374481 -491.69462 0 53800 -491.69462 -491.69462 0.010855666 0.15729219 -0.00052481847 -0.12420037 -491.69462 0 53900 -491.69462 -491.69462 -0.0030436826 -0.0026849088 -0.0030078507 -0.0034382884 -491.69462 0 54000 -491.69462 -491.69462 -1.1876431e-06 3.4219199e-05 3.6400721e-05 -7.418285e-05 -491.69462 0 54100 -491.69462 -491.69462 1.6189116e-08 1.94748e-08 4.494459e-08 -1.5852042e-08 -491.69462 0 54200 -491.69462 -491.69462 -7.6445336e-09 -6.8799816e-09 5.7429618e-09 -2.1796581e-08 -491.69462 0 54206 -491.69462 -491.69462 -2.3189925e-08 -3.0838909e-08 -1.158622e-08 -2.7144646e-08 -491.69462 0 Loop time of 25.6284 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.692394134 -491.694622532 -491.694622532 Force two-norm initial, final = 1.11287 3.62786e-11 Force max component initial, final = 0.764046 2.44027e-11 Final line search alpha, max atom move = 1 2.44027e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.807 | 22.807 | 22.807 | 0.0 | 88.99 Neigh | 0.90002 | 0.90002 | 0.90002 | 0.0 | 3.51 Comm | 0.51291 | 0.51291 | 0.51291 | 0.0 | 2.00 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.01 Other | | 1.406 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54206 -491.54498 -491.54498 312.62843 242.64978 -751.42155 1446.6571 -491.54498 0 54300 -491.5495 -491.5495 1.9933354 -85.200663 58.320999 32.85967 -491.5495 0 54400 -491.54954 -491.54954 9.7092975 -2.6805636 16.941852 14.866604 -491.54954 0 54500 -491.54955 -491.54955 -0.98092373 -0.70498445 -1.9543266 -0.28346014 -491.54955 0 54600 -491.54955 -491.54955 0.026788761 -0.55397403 -0.81413066 1.448471 -491.54955 0 54700 -491.54955 -491.54955 -0.040075274 0.08386579 -0.10439864 -0.099692967 -491.54955 0 54800 -491.54955 -491.54955 -1.6389291e-05 -3.6028075e-05 2.3094248e-05 -3.6234046e-05 -491.54955 0 54900 -491.54955 -491.54955 -2.512402e-06 -8.8139695e-06 -1.2037193e-05 1.3313957e-05 -491.54955 0 55000 -491.54955 -491.54955 -5.5275586e-11 8.1251634e-09 4.2405292e-09 -1.2531519e-08 -491.54955 0 55057 -491.54955 -491.54955 2.7305513e-09 1.3548924e-09 4.1550441e-09 2.6817175e-09 -491.54955 0 Loop time of 29.4458 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.544978201 -491.549545591 -491.549545591 Force two-norm initial, final = 1.36283 4.89103e-12 Force max component initial, final = 1.14493 3.28981e-12 Final line search alpha, max atom move = 1 3.28981e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.47 | 26.47 | 26.47 | 0.0 | 89.89 Neigh | 0.9322 | 0.9322 | 0.9322 | 0.0 | 3.17 Comm | 0.74266 | 0.74266 | 0.74266 | 0.0 | 2.52 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.0020185 | 0.0020185 | 0.0020185 | 0.0 | 0.01 Other | | 1.299 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55057 -491.35847 -491.35847 394.89161 -19.525897 -656.82222 1861.0229 -491.35847 0 55100 -491.36533 -491.36533 63.230831 98.813965 18.259656 72.618873 -491.36533 0 55200 -491.36571 -491.36571 -12.923374 -6.7267716 -35.35126 3.3079099 -491.36571 0 55300 -491.36572 -491.36572 -2.3814212 2.5081942 0.2503346 -9.9027923 -491.36572 0 55400 -491.36572 -491.36572 0.8305427 1.492377 1.0710122 -0.07176111 -491.36572 0 55500 -491.36572 -491.36572 -0.06126163 -0.27998567 0.10591951 -0.0097187328 -491.36572 0 55600 -491.36572 -491.36572 -0.10387019 -0.011655003 -0.21727698 -0.082678602 -491.36572 0 55700 -491.36572 -491.36572 -0.010642768 -0.014328855 0.010819214 -0.028418665 -491.36572 0 55800 -491.36572 -491.36572 -0.0077717487 -0.0069914107 -0.012445287 -0.0038785482 -491.36572 0 55900 -491.36572 -491.36572 1.0115799e-08 1.7583916e-07 9.97223e-08 -2.4521406e-07 -491.36572 0 56000 -491.36572 -491.36572 -3.0443712e-08 -3.0298826e-08 -2.0516642e-08 -4.0515668e-08 -491.36572 0 56100 -491.36572 -491.36572 -1.2537173e-08 -1.5025043e-08 -1.4741159e-08 -7.845317e-09 -491.36572 0 56124 -491.36572 -491.36572 -2.5664584e-09 -4.5448465e-10 -2.0009177e-09 -5.2439729e-09 -491.36572 0 Loop time of 36.6213 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 = energy tolerance Energy initial, next-to-last, final = -491.358474088 -491.365719222 -491.365719222 Force two-norm initial, final = 1.64209 5.51011e-12 Force max component initial, final = 1.47312 4.14996e-12 Final line search alpha, max atom move = 1 4.14996e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.035 | 33.035 | 33.035 | 0.0 | 90.21 Neigh | 1.1978 | 1.1978 | 1.1978 | 0.0 | 3.27 Comm | 0.49995 | 0.49995 | 0.49995 | 0.0 | 1.37 Output | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.00 Modify | 0.0025096 | 0.0025096 | 0.0025096 | 0.0 | 0.01 Other | | 1.885 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56124 -491.14424 -491.14424 464.38263 -253.32327 -551.62407 2198.0952 -491.14424 0 56200 -491.15376 -491.15376 29.560395 7.1935488 37.483562 44.004075 -491.15376 0 56300 -491.15389 -491.15389 0.13793846 -0.43323631 -4.5193841 5.3664358 -491.15389 0 56400 -491.1539 -491.1539 0.13998544 -0.51021626 -1.215991 2.1461635 -491.1539 0 56500 -491.1539 -491.1539 -0.0022411586 0.10584572 0.016430957 -0.12900015 -491.1539 0 56600 -491.1539 -491.1539 -0.055056426 -0.065063047 -0.16972577 0.069619535 -491.1539 0 56700 -491.1539 -491.1539 -0.0012024104 -0.005304531 0.0066050968 -0.0049077971 -491.1539 0 56800 -491.1539 -491.1539 -1.2835517e-05 -7.4778729e-05 0.00021914901 -0.00018287683 -491.1539 0 56884 -491.1539 -491.1539 -3.4008576e-05 -4.1287352e-05 -4.6540142e-05 -1.4198233e-05 -491.1539 0 Loop time of 26.6263 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.144244372 -491.153900221 -491.153900221 Force two-norm initial, final = 1.89932 6.18259e-08 Force max component initial, final = 1.74033 3.68617e-08 Final line search alpha, max atom move = 1 3.68617e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.893 | 23.893 | 23.893 | 0.0 | 89.74 Neigh | 1.0373 | 1.0373 | 1.0373 | 0.0 | 3.90 Comm | 0.52239 | 0.52239 | 0.52239 | 0.0 | 1.96 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.018115 | 0.018115 | 0.018115 | 0.0 | 0.07 Other | | 1.155 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56884 -490.91515 -490.91515 504.95091 -448.39332 -450.23687 2413.4829 -490.91515 0 56900 -490.92467 -490.92467 142.33595 100.95649 161.83906 164.21232 -490.92467 0 57000 -490.92633 -490.92633 1.6129725 -16.701269 -8.2261744 29.766361 -490.92633 0 57100 -490.92634 -490.92634 -6.7387258 -10.942219 -9.0632488 -0.21070931 -490.92634 0 57200 -490.92635 -490.92635 0.19700511 0.61806978 0.31782822 -0.34488269 -490.92635 0 57300 -490.92635 -490.92635 0.028842034 0.11686627 -0.087216031 0.05687586 -490.92635 0 57400 -490.92635 -490.92635 0.020877133 0.072096182 -0.019704794 0.010240011 -490.92635 0 57477 -490.92635 -490.92635 0.0011110009 0.0008135095 0.00042056055 0.0020989326 -490.92635 0 Loop time of 20.7147 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.91515106 -490.92634521 -490.92634521 Force two-norm initial, final = 2.0775 2.26724e-06 Force max component initial, final = 1.91139 1.66186e-06 Final line search alpha, max atom move = 1 1.66186e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.463 | 18.463 | 18.463 | 0.0 | 89.13 Neigh | 0.78238 | 0.78238 | 0.78238 | 0.0 | 3.78 Comm | 0.43691 | 0.43691 | 0.43691 | 0.0 | 2.11 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 0.01 Other | | 1.031 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57477 -490.68329 -490.68329 517.58408 -586.20319 -360.42502 2499.3805 -490.68329 0 57500 -490.69384 -490.69384 7.9493976 -24.145305 1.8416897 46.151808 -490.69384 0 57600 -490.6949 -490.6949 13.308303 50.970567 6.5933429 -17.639 -490.6949 0 57700 -490.69492 -490.69492 2.7120011 -0.70336312 5.9314962 2.9078701 -490.69492 0 57800 -490.69492 -490.69492 0.18602039 0.29511589 0.88859598 -0.6256507 -490.69492 0 57900 -490.69492 -490.69492 -0.97804532 -0.69704334 -3.8533319 1.6162393 -490.69492 0 58000 -490.69492 -490.69492 0.009506508 0.015650023 0.0020742985 0.010795202 -490.69492 0 58100 -490.69492 -490.69492 -0.00024354127 -0.00067686245 0.00050691053 -0.00056067189 -490.69492 0 58200 -490.69492 -490.69492 2.7715744e-06 1.0158963e-06 4.0263277e-06 3.2724991e-06 -490.69492 0 58300 -490.69492 -490.69492 -4.4407166e-09 -9.3221603e-09 -7.0044968e-09 3.0045074e-09 -490.69492 0 58334 -490.69492 -490.69492 -3.6087197e-09 -2.9124569e-08 -3.8234023e-08 5.6532432e-08 -490.69492 0 Loop time of 29.551 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 = -490.683293829 -490.694921274 -490.694921274 Force two-norm initial, final = 2.15586 5.9135e-11 Force max component initial, final = 1.98003 4.47752e-11 Final line search alpha, max atom move = 1 4.47752e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.584 | 26.584 | 26.584 | 0.0 | 89.96 Neigh | 0.97159 | 0.97159 | 0.97159 | 0.0 | 3.29 Comm | 0.56712 | 0.56712 | 0.56712 | 0.0 | 1.92 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.08 Other | | 1.405 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58334 -490.45893 -490.45893 505.24225 -668.0415 -285.06851 2468.8368 -490.45893 0 58400 -490.46976 -490.46976 -40.814283 -52.750274 -10.335964 -59.356611 -490.46976 0 58500 -490.46994 -490.46994 -0.21155663 -2.4214441 0.80564265 0.98113158 -490.46994 0 58600 -490.46994 -490.46994 -0.43906055 -7.3232933 1.8795267 4.126585 -490.46994 0 58700 -490.46995 -490.46995 -0.022140231 -0.00066217613 0.023576694 -0.089335211 -490.46995 0 58800 -490.46995 -490.46995 0.70966818 1.2814514 0.09236594 0.75518717 -490.46995 0 58900 -490.46995 -490.46995 -0.0092018401 -0.015794385 -0.018905774 0.0070946386 -490.46995 0 59000 -490.46995 -490.46995 0.00035874847 0.0012844423 -9.3916637e-05 -0.00011428026 -490.46995 0 59100 -490.46995 -490.46995 1.0201456e-06 -6.8750494e-06 8.9624882e-06 9.7299788e-07 -490.46995 0 59153 -490.46995 -490.46995 2.2624715e-08 3.3946632e-08 9.7814687e-09 2.4146044e-08 -490.46995 0 Loop time of 28.2387 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.458927945 -490.469945904 -490.469945904 Force two-norm initial, final = 2.13775 4.33147e-11 Force max component initial, final = 1.95648 2.69171e-11 Final line search alpha, max atom move = 1 2.69171e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.562 | 25.562 | 25.562 | 0.0 | 90.52 Neigh | 0.86842 | 0.86842 | 0.86842 | 0.0 | 3.08 Comm | 0.63515 | 0.63515 | 0.63515 | 0.0 | 2.25 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 0.01 Other | | 1.17 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59153 -490.25007 -490.25007 477.36243 -691.93414 -219.52806 2343.5495 -490.25007 0 59200 -490.25933 -490.25933 40.821126 105.07742 145.54946 -128.1635 -490.25933 0 59300 -490.25973 -490.25973 -21.140337 -41.157345 4.1646504 -26.428316 -490.25973 0 59400 -490.25973 -490.25973 1.6641453 -2.8988962 10.875604 -2.9842724 -490.25973 0 59500 -490.25974 -490.25974 -0.097074091 0.64884894 -1.3944093 0.4543381 -490.25974 0 59600 -490.25974 -490.25974 -0.041590169 -0.10304911 0.051705215 -0.073426607 -490.25974 0 59700 -490.25974 -490.25974 -0.012182272 -0.024840053 -0.012294497 0.00058773474 -490.25974 0 59800 -490.25974 -490.25974 -0.0028008451 -0.0059233884 -0.00888932 0.006410173 -490.25974 0 59863 -490.25974 -490.25974 1.6389637e-05 -0.0017817668 0.0017902913 4.0644463e-05 -490.25974 0 Loop time of 24.668 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 = -490.250068342 -490.25973546 -490.25973546 Force two-norm initial, final = 2.03567 2.07307e-06 Force max component initial, final = 1.85781 1.41961e-06 Final line search alpha, max atom move = 1 1.41961e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.307 | 22.307 | 22.307 | 0.0 | 90.43 Neigh | 0.89568 | 0.89568 | 0.89568 | 0.0 | 3.63 Comm | 0.42055 | 0.42055 | 0.42055 | 0.0 | 1.70 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.021994 | 0.021994 | 0.021994 | 0.0 | 0.09 Other | | 1.023 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 Neighbor list builds = 85 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 : 59863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59863 -490.06279 -490.06279 430.19807 -673.68571 -166.90888 2131.1888 -490.06279 0 59900 -490.0702 -490.0702 137.30722 14.971497 283.67303 113.27712 -490.0702 0 60000 -490.07063 -490.07063 -7.4479546 -3.5464644 -18.910183 0.11278341 -490.07063 0 60100 -490.07063 -490.07063 0.46914407 -1.6923568 -3.8196341 6.9194231 -490.07063 0 60200 -490.07063 -490.07063 -1.7898625 0.028454912 -2.0613018 -3.3367407 -490.07063 0 60300 -490.07063 -490.07063 -0.13126208 -0.13762164 0.34246233 -0.59862694 -490.07063 0 60400 -490.07063 -490.07063 0.0033847567 0.0080394674 -0.0030552163 0.005170019 -490.07063 0 60500 -490.07063 -490.07063 -1.3156373e-06 -1.6985244e-05 -1.7234727e-06 1.4761804e-05 -490.07063 0 60600 -490.07063 -490.07063 1.5376426e-08 -5.7196469e-08 -1.0322093e-07 2.0654667e-07 -490.07063 0 60700 -490.07063 -490.07063 7.1496223e-09 -1.2010074e-08 2.7052301e-08 6.4066408e-09 -490.07063 0 60744 -490.07063 -490.07063 -4.598599e-09 -1.1834439e-09 -3.9825221e-09 -8.6298311e-09 -490.07063 0 Loop time of 30.2387 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.06278506 -490.070634469 -490.070634469 Force two-norm initial, final = 1.85804 8.23453e-12 Force max component initial, final = 1.69002 6.84247e-12 Final line search alpha, max atom move = 1 6.84247e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.457 | 27.457 | 27.457 | 0.0 | 90.80 Neigh | 0.83207 | 0.83207 | 0.83207 | 0.0 | 2.75 Comm | 0.48708 | 0.48708 | 0.48708 | 0.0 | 1.61 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 0.01 Other | | 1.46 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 83 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60744 -489.90137 -489.90137 372.68327 -611.08943 -126.26545 1855.4047 -489.90137 0 60800 -489.90713 -489.90713 39.068327 55.29488 33.195988 28.714113 -489.90713 0 60900 -489.90724 -489.90724 -0.33103016 1.9680343 -5.0291015 2.0679768 -489.90724 0 61000 -489.90724 -489.90724 1.010885 1.416791 8.1913676 -6.5755036 -489.90724 0 61100 -489.90724 -489.90724 0.086401001 0.054839043 0.14957938 0.05478458 -489.90724 0 61200 -489.90724 -489.90724 -0.00065703191 0.00054022607 -0.0011473671 -0.0013639547 -489.90724 0 61300 -489.90724 -489.90724 -0.0002003541 -0.00022672903 -0.00014174104 -0.00023259223 -489.90724 0 61400 -489.90724 -489.90724 -3.0461697e-06 -1.3999408e-05 -5.6107879e-06 1.0471687e-05 -489.90724 0 61500 -489.90724 -489.90724 -5.6167231e-08 -3.5981187e-08 -6.2724987e-08 -6.9795521e-08 -489.90724 0 61600 -489.90724 -489.90724 2.8790167e-09 -3.4084967e-09 2.2389008e-08 -1.0343461e-08 -489.90724 0 61658 -489.90724 -489.90724 -6.336865e-09 -7.4382842e-09 -2.9081236e-09 -8.6641872e-09 -489.90724 0 Loop time of 31.215 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 = -489.901370504 -489.907239059 -489.907239059 Force two-norm initial, final = 1.62173 9.61783e-12 Force max component initial, final = 1.47177 6.872e-12 Final line search alpha, max atom move = 1 6.872e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.194 | 28.194 | 28.194 | 0.0 | 90.32 Neigh | 0.91514 | 0.91514 | 0.91514 | 0.0 | 2.93 Comm | 0.72673 | 0.72673 | 0.72673 | 0.0 | 2.33 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.0021367 | 0.0021367 | 0.0021367 | 0.0 | 0.01 Other | | 1.377 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61658 -489.76873 -489.76873 308.99036 -521.81258 -89.659748 1538.4434 -489.76873 0 61700 -489.77255 -489.77255 11.917057 44.78681 -0.870019 -8.1656192 -489.77255 0 61800 -489.77272 -489.77272 -2.9008927 -2.7237147 -2.7550979 -3.2238654 -489.77272 0 61900 -489.77272 -489.77272 -3.0169419 -3.5223626 -3.0783392 -2.450124 -489.77272 0 62000 -489.77272 -489.77272 -0.10600402 0.01566708 0.18312493 -0.51680406 -489.77272 0 62100 -489.77272 -489.77272 0.075627306 0.040364777 0.11199509 0.074522053 -489.77272 0 62200 -489.77272 -489.77272 0.0021248942 0.0020069535 0.0023886892 0.0019790399 -489.77272 0 62300 -489.77272 -489.77272 0.00013403795 0.00014285256 0.00014386866 0.00011539264 -489.77272 0 62400 -489.77272 -489.77272 1.3435994e-06 2.6320673e-06 -1.884435e-07 1.5871745e-06 -489.77272 0 62464 -489.77272 -489.77272 3.5529404e-08 4.9345404e-08 3.4788365e-08 2.2454443e-08 -489.77272 0 Loop time of 27.7292 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 = -489.768731485 -489.772724223 -489.772724223 Force two-norm initial, final = 1.34705 5.72558e-11 Force max component initial, final = 1.22068 3.91674e-11 Final line search alpha, max atom move = 1 3.91674e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.126 | 25.126 | 25.126 | 0.0 | 90.61 Neigh | 0.99023 | 0.99023 | 0.99023 | 0.0 | 3.57 Comm | 0.53514 | 0.53514 | 0.53514 | 0.0 | 1.93 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.08 Other | | 1.055 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62464 -489.6669 -489.6669 239.03083 -408.18531 -63.04158 1188.3194 -489.6669 0 62500 -489.66914 -489.66914 -44.052115 -51.881659 -16.634102 -63.640586 -489.66914 0 62600 -489.66927 -489.66927 -2.7023014 -2.3222616 -4.6784736 -1.106169 -489.66927 0 62700 -489.66928 -489.66928 -0.037183918 -0.63217554 0.15761424 0.36300955 -489.66928 0 62800 -489.66928 -489.66928 0.16082904 0.13122981 0.19421562 0.1570417 -489.66928 0 62900 -489.66928 -489.66928 -0.0019554597 -0.0020590406 0.0024988172 -0.0063061558 -489.66928 0 63000 -489.66928 -489.66928 -0.0016263336 0.0028557671 -0.0046494109 -0.0030853569 -489.66928 0 63100 -489.66928 -489.66928 -2.4039047e-05 -2.3080399e-05 -5.0677424e-05 1.6406821e-06 -489.66928 0 63200 -489.66928 -489.66928 -2.9536426e-08 3.4348943e-07 -3.5544575e-08 -3.9655413e-07 -489.66928 0 63270 -489.66928 -489.66928 -4.2718088e-08 -2.4832697e-08 -6.7371211e-08 -3.5950355e-08 -489.66928 0 Loop time of 27.7807 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.666900838 -489.669275155 -489.669275155 Force two-norm initial, final = 1.04121 6.41127e-11 Force max component initial, final = 0.943085 5.34749e-11 Final line search alpha, max atom move = 1 5.34749e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.22 | 25.22 | 25.22 | 0.0 | 90.78 Neigh | 0.85267 | 0.85267 | 0.85267 | 0.0 | 3.07 Comm | 0.48396 | 0.48396 | 0.48396 | 0.0 | 1.74 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.022308 | 0.022308 | 0.022308 | 0.0 | 0.08 Other | | 1.201 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63270 -489.59713 -489.59713 167.61279 -281.72783 -38.835841 823.40204 -489.59713 0 63300 -489.59819 -489.59819 -42.814061 -110.93042 35.313151 -52.824914 -489.59819 0 63400 -489.59826 -489.59826 -3.238949 -3.1296561 -2.7760549 -3.8111361 -489.59826 0 63500 -489.59827 -489.59827 -0.035708428 -0.092680831 -0.17495116 0.1605067 -489.59827 0 63600 -489.59827 -489.59827 -0.06265436 -0.11786077 0.034500401 -0.10460272 -489.59827 0 63700 -489.59827 -489.59827 -5.3605534e-06 3.4834702e-06 -2.3196809e-05 3.6316787e-06 -489.59827 0 63740 -489.59827 -489.59827 -3.3479308e-06 -3.8244026e-06 -3.8200222e-06 -2.3993675e-06 -489.59827 0 Loop time of 15.981 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.597133853 -489.598266053 -489.598266053 Force two-norm initial, final = 0.720621 5.20994e-09 Force max component initial, final = 0.653594 3.0363e-09 Final line search alpha, max atom move = 1 3.0363e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.407 | 14.407 | 14.407 | 0.0 | 90.15 Neigh | 0.4215 | 0.4215 | 0.4215 | 0.0 | 2.64 Comm | 0.25478 | 0.25478 | 0.25478 | 0.0 | 1.59 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.01 Other | | 0.8961 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63740 -489.5602 -489.5602 87.418616 -150.87246 -20.079159 433.20746 -489.5602 0 63800 -489.56053 -489.56053 -5.6925244 3.5579206 -17.455266 -3.1802276 -489.56053 0 63900 -489.56053 -489.56053 -2.1210039 -2.2285333 -1.3113545 -2.8231239 -489.56053 0 64000 -489.56054 -489.56054 -0.72078923 -1.5613816 -0.78792951 0.18694344 -489.56054 0 64100 -489.56054 -489.56054 0.077551087 0.27857864 0.13312148 -0.17904686 -489.56054 0 64200 -489.56054 -489.56054 -0.045816035 0.015286079 -0.16476609 0.012031908 -489.56054 0 64300 -489.56054 -489.56054 -0.0016996215 -0.0038023011 -0.0014954322 0.00019886868 -489.56054 0 64400 -489.56054 -489.56054 -9.3063435e-05 -0.00010436619 -8.42118e-05 -9.0612319e-05 -489.56054 0 64500 -489.56054 -489.56054 -2.8430161e-07 -4.3437181e-07 -1.8888807e-07 -2.2964494e-07 -489.56054 0 64528 -489.56054 -489.56054 2.9496639e-08 2.633777e-08 3.0758676e-08 3.1393471e-08 -489.56054 0 Loop time of 26.4666 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.560203403 -489.560535248 -489.560535248 Force two-norm initial, final = 0.380634 5.20588e-11 Force max component initial, final = 0.343912 2.49219e-11 Final line search alpha, max atom move = 1 2.49219e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.435 | 24.435 | 24.435 | 0.0 | 92.32 Neigh | 0.33312 | 0.33312 | 0.33312 | 0.0 | 1.26 Comm | 0.38145 | 0.38145 | 0.38145 | 0.0 | 1.44 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.01 Other | | 1.315 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 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 : 64528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64528 -489.55645 -489.55645 9.3009801 -15.289298 -3.2237049 46.415943 -489.55645 0 64600 -489.55648 -489.55648 0.98160521 -2.0540485 4.013549 0.98531512 -489.55648 0 64700 -489.55648 -489.55648 -1.0818423 -1.5541351 -1.7337372 0.042345391 -489.55648 0 64800 -489.55648 -489.55648 -0.30285504 0.24954452 -0.69250851 -0.46560113 -489.55648 0 64900 -489.55648 -489.55648 -0.36470473 -0.32470967 -0.36682968 -0.40257486 -489.55648 0 65000 -489.55648 -489.55648 0.22600192 0.35697455 0.02226919 0.29876201 -489.55648 0 65100 -489.55648 -489.55648 0.011140627 0.00088802137 0.0055805597 0.026953301 -489.55648 0 65200 -489.55648 -489.55648 -0.0098440553 -0.003412012 -0.0016990686 -0.024421085 -489.55648 0 65213 -489.55648 -489.55648 0.00084433069 0.0094919064 -0.0039208715 -0.0030380429 -489.55648 0 Loop time of 22.8583 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 = -489.556452239 -489.556477015 -489.556477015 Force two-norm initial, final = 0.0485445 1.09227e-05 Force max component initial, final = 0.0368508 7.53595e-06 Final line search alpha, max atom move = 1 7.53595e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.271 | 21.271 | 21.271 | 0.0 | 93.06 Neigh | 0.11727 | 0.11727 | 0.11727 | 0.0 | 0.51 Comm | 0.46535 | 0.46535 | 0.46535 | 0.0 | 2.04 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.021955 | 0.021955 | 0.021955 | 0.0 | 0.10 Other | | 0.9823 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 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 : 65213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65213 -489.58594 -489.58594 -63.713356 122.80372 15.000347 -328.94414 -489.58594 0 65300 -489.58614 -489.58614 -2.7124054 -2.8580483 0.33026549 -5.6094334 -489.58614 0 65400 -489.58615 -489.58615 -0.66916264 -1.3716738 -0.4970916 -0.13872248 -489.58615 0 65500 -489.58615 -489.58615 -0.10406101 -0.56522834 -0.028497473 0.2815428 -489.58615 0 65600 -489.58615 -489.58615 -0.070752013 -0.097744178 -0.066839934 -0.047671926 -489.58615 0 65700 -489.58615 -489.58615 -0.0010399847 -0.00098492393 -0.0010461051 -0.001088925 -489.58615 0 65713 -489.58615 -489.58615 0.00052071084 -0.00057408436 0.00010616817 0.0020300487 -489.58615 0 Loop time of 17.1715 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.585940005 -489.586148607 -489.586148607 Force two-norm initial, final = 0.291985 2.19078e-06 Force max component initial, final = 0.261159 1.61174e-06 Final line search alpha, max atom move = 1 1.61174e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.28 | 15.28 | 15.28 | 0.0 | 88.98 Neigh | 0.56087 | 0.56087 | 0.56087 | 0.0 | 3.27 Comm | 0.36106 | 0.36106 | 0.36106 | 0.0 | 2.10 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.01 Other | | 0.9681 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70970 ave 70970 max 70970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70970 Ave neighs/atom = 611.81 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65713 -489.64834 -489.64834 -143.92981 248.21643 31.038754 -711.04462 -489.64834 0 65800 -489.6492 -489.6492 -13.032163 -28.632424 10.988902 -21.452968 -489.6492 0 65900 -489.64922 -489.64922 3.5084285 9.6432104 -2.3977278 3.2798029 -489.64922 0 66000 -489.64922 -489.64922 -0.80375618 0.06734281 -2.2696654 -0.2089459 -489.64922 0 66100 -489.64922 -489.64922 0.038343819 0.066676885 0.048054767 0.00029980408 -489.64922 0 66200 -489.64922 -489.64922 0.033639792 -0.022360634 0.062799807 0.060480202 -489.64922 0 66292 -489.64922 -489.64922 0.00031178289 -0.00038705898 0.0039567405 -0.0026343328 -489.64922 0 Loop time of 20.1828 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 = -489.648342494 -489.649221073 -489.649221073 Force two-norm initial, final = 0.623564 3.79894e-06 Force max component initial, final = 0.564491 3.14096e-06 Final line search alpha, max atom move = 1 3.14096e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.901 | 17.901 | 17.901 | 0.0 | 88.69 Neigh | 0.85825 | 0.85825 | 0.85825 | 0.0 | 4.25 Comm | 0.4063 | 0.4063 | 0.4063 | 0.0 | 2.01 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.01 Other | | 1.016 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 Neighbor list builds = 84 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66292 -489.743 -489.743 -212.68634 369.79475 51.845969 -1059.6997 -489.743 0 66300 -489.74435 -489.74435 -17.082762 -3.9802086 135.25432 -182.52239 -489.74435 0 66400 -489.74494 -489.74494 -8.9150443 -37.257261 -13.747162 24.259289 -489.74494 0 66500 -489.74497 -489.74497 -1.0389109 4.677355 -5.9522745 -1.8418132 -489.74497 0 66600 -489.74497 -489.74497 -0.38511089 2.8400203 -4.6891527 0.69379973 -489.74497 0 66700 -489.74498 -489.74498 0.56595177 2.7411994 -0.78643959 -0.2569045 -489.74498 0 66800 -489.74498 -489.74498 0.018764564 0.12555517 -0.15872756 0.089466084 -489.74498 0 66900 -489.74498 -489.74498 0.0021904219 -0.00020644911 0.0068427912 -6.5076299e-05 -489.74498 0 67000 -489.74498 -489.74498 4.4542777e-05 0.0010365366 -0.00093389189 3.0983645e-05 -489.74498 0 67067 -489.74498 -489.74498 1.2445926e-06 1.2669087e-06 1.0405209e-06 1.4263483e-06 -489.74498 0 Loop time of 26.9006 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 = -489.742997634 -489.744975369 -489.744975369 Force two-norm initial, final = 0.929639 1.77003e-09 Force max component initial, final = 0.841191 1.1323e-09 Final line search alpha, max atom move = 1 1.1323e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.95 | 23.95 | 23.95 | 0.0 | 89.03 Neigh | 1.1712 | 1.1712 | 1.1712 | 0.0 | 4.35 Comm | 0.44227 | 0.44227 | 0.44227 | 0.0 | 1.64 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.00 Modify | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 0.01 Other | | 1.335 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67067 -489.86874 -489.86874 -279.96713 471.56954 76.904243 -1388.3752 -489.86874 0 67100 -489.87181 -489.87181 -69.025274 -89.219387 -26.059612 -91.796825 -489.87181 0 67200 -489.87218 -489.87218 27.668016 46.605956 7.9389345 28.459159 -489.87218 0 67300 -489.87219 -489.87219 -1.8070937 -3.8419476 -4.9368539 3.3575203 -489.87219 0 67400 -489.87219 -489.87219 2.4797836 3.3969667 3.2068052 0.8355789 -489.87219 0 67500 -489.87219 -489.87219 0.0057406744 0.021577912 0.021218687 -0.025574576 -489.87219 0 67600 -489.87219 -489.87219 0.0010633466 -0.00046352819 -0.00010174335 0.0037553112 -489.87219 0 67700 -489.87219 -489.87219 7.2735434e-05 0.00010845593 0.00010403528 5.7150867e-06 -489.87219 0 67800 -489.87219 -489.87219 1.7786471e-07 -3.040847e-06 3.9855751e-06 -4.1113403e-07 -489.87219 0 67900 -489.87219 -489.87219 3.9844539e-08 3.3455695e-10 1.0395664e-08 1.0880339e-07 -489.87219 0 67937 -489.87219 -489.87219 1.8249778e-08 7.704766e-09 2.2219294e-08 2.4825274e-08 -489.87219 0 Loop time of 29.8493 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.868738486 -489.872189373 -489.872189373 Force two-norm initial, final = 1.2152 2.85908e-11 Force max component initial, final = 1.10191 1.97045e-11 Final line search alpha, max atom move = 1 1.97045e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.756 | 26.756 | 26.756 | 0.0 | 89.64 Neigh | 0.9283 | 0.9283 | 0.9283 | 0.0 | 3.11 Comm | 0.55606 | 0.55606 | 0.55606 | 0.0 | 1.86 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.002068 | 0.002068 | 0.002068 | 0.0 | 0.01 Other | | 1.607 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71014 ave 71014 max 71014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71014 Ave neighs/atom = 612.19 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67937 -490.02372 -490.02372 -340.66653 556.48871 106.58231 -1685.0706 -490.02372 0 68000 -490.02863 -490.02863 -75.770238 30.107857 -46.412808 -211.00576 -490.02863 0 68100 -490.02889 -490.02889 30.725447 18.856645 53.985311 19.334385 -490.02889 0 68200 -490.0289 -490.0289 -2.3484126 0.1615844 -0.83400516 -6.3728171 -490.0289 0 68300 -490.0289 -490.0289 2.5191981 0.47155461 3.0374101 4.0486296 -490.0289 0 68400 -490.0289 -490.0289 0.0019701828 -0.011115824 0.030216095 -0.013189723 -490.0289 0 68481 -490.0289 -490.0289 -0.00084927683 0.0016558851 0.0019279705 -0.0061316861 -490.0289 0 Loop time of 19.4592 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.023723126 -490.028898542 -490.028898542 Force two-norm initial, final = 1.47186 6.41849e-06 Force max component initial, final = 1.3371 4.86596e-06 Final line search alpha, max atom move = 1 4.86596e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.857 | 16.857 | 16.857 | 0.0 | 86.63 Neigh | 1.3504 | 1.3504 | 1.3504 | 0.0 | 6.94 Comm | 0.43654 | 0.43654 | 0.43654 | 0.0 | 2.24 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.01 Other | | 0.8134 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 119 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68481 -490.20521 -490.20521 -397.02546 609.79243 140.40838 -1941.2772 -490.20521 0 68500 -490.21101 -490.21101 -205.01211 -236.78341 -309.00528 -69.247631 -490.21101 0 68600 -490.21221 -490.21221 -19.265889 -1.9291788 -40.877224 -14.991265 -490.21221 0 68700 -490.21222 -490.21222 1.9480013 -0.024602816 -3.0699439 8.9385505 -490.21222 0 68800 -490.21223 -490.21223 0.56213131 -0.70137928 2.1400964 0.24767679 -490.21223 0 68900 -490.21223 -490.21223 0.083679341 -0.066647628 0.2683428 0.049342854 -490.21223 0 69000 -490.21223 -490.21223 -0.0054812142 0.00053207568 -0.012859208 -0.00411651 -490.21223 0 69100 -490.21223 -490.21223 5.4999529e-05 3.9922476e-05 0.00017912342 -5.4047315e-05 -490.21223 0 69200 -490.21223 -490.21223 1.1966935e-06 1.3880892e-06 -1.8153539e-06 4.0173451e-06 -490.21223 0 69300 -490.21223 -490.21223 -3.4507631e-08 -8.0635255e-09 -2.5389778e-08 -7.0069588e-08 -490.21223 0 69340 -490.21223 -490.21223 -2.1301717e-09 -2.6823678e-10 -2.2188984e-09 -3.9033799e-09 -490.21223 0 Loop time of 29.4771 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.205206707 -490.212225181 -490.212225181 Force two-norm initial, final = 1.68957 1.06228e-11 Force max component initial, final = 1.53999 3.0969e-12 Final line search alpha, max atom move = 1 3.0969e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.652 | 26.652 | 26.652 | 0.0 | 90.41 Neigh | 0.87451 | 0.87451 | 0.87451 | 0.0 | 2.97 Comm | 0.51334 | 0.51334 | 0.51334 | 0.0 | 1.74 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 0.01 Other | | 1.435 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69340 -490.40923 -490.40923 -436.85577 632.1432 189.45714 -2132.1677 -490.40923 0 69400 -490.41751 -490.41751 15.682305 -45.509943 156.35626 -63.799405 -490.41751 0 69500 -490.41798 -490.41798 11.28743 13.893414 -0.4462499 20.415126 -490.41798 0 69600 -490.41799 -490.41799 1.6012989 1.3609228 3.5315422 -0.088568237 -490.41799 0 69700 -490.41799 -490.41799 0.013332836 0.01022456 0.018903229 0.010870718 -490.41799 0 69800 -490.41799 -490.41799 -0.00020575473 -0.00021641923 -0.00023148127 -0.00016936369 -490.41799 0 69900 -490.41799 -490.41799 -5.2529302e-07 -2.0475373e-06 3.9309791e-07 7.8560311e-08 -490.41799 0 70000 -490.41799 -490.41799 3.853382e-07 5.2176656e-07 4.2510888e-07 2.0913915e-07 -490.41799 0 70100 -490.41799 -490.41799 -6.5669844e-09 -8.3827272e-10 -1.6453234e-08 -2.4094464e-09 -490.41799 0 70101 -490.41799 -490.41799 1.2376045e-08 2.35499e-08 2.0686856e-10 1.3371368e-08 -490.41799 0 Loop time of 26.505 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 = -490.409233059 -490.41798701 -490.41798701 Force two-norm initial, final = 1.85072 2.20996e-11 Force max component initial, final = 1.69092 1.86661e-11 Final line search alpha, max atom move = 1 1.86661e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.382 | 23.382 | 23.382 | 0.0 | 88.22 Neigh | 1.0993 | 1.0993 | 1.0993 | 0.0 | 4.15 Comm | 0.63273 | 0.63273 | 0.63273 | 0.0 | 2.39 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.01 Other | | 1.389 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70101 -490.6302 -490.6302 -463.56849 621.84998 246.11343 -2258.6689 -490.6302 0 70200 -490.6402 -490.6402 24.701991 22.653973 27.200662 24.251337 -490.6402 0 70300 -490.64031 -490.64031 4.5521364 2.3049418 9.3609353 1.9905321 -490.64031 0 70400 -490.64031 -490.64031 2.1479348 1.3891323 6.4182742 -1.3636021 -490.64031 0 70500 -490.64031 -490.64031 -1.3258334 -3.6078688 -1.4037826 1.0341512 -490.64031 0 70600 -490.64031 -490.64031 -0.24938264 -0.080776094 -0.27055918 -0.39681264 -490.64031 0 70700 -490.64031 -490.64031 -0.12736017 -0.1649864 -0.17713536 -0.03995875 -490.64031 0 70800 -490.64031 -490.64031 -0.059877108 -0.15629779 -0.060271953 0.036938415 -490.64031 0 70900 -490.64031 -490.64031 -0.048734679 -0.044367555 -0.064836367 -0.037000115 -490.64031 0 71000 -490.64031 -490.64031 -1.5270581e-05 -5.2186024e-06 -1.1203127e-05 -2.9390014e-05 -490.64031 0 71064 -490.64031 -490.64031 -1.067318e-06 -7.7821282e-07 -1.9715572e-06 -4.5218399e-07 -490.64031 0 Loop time of 32.7888 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.63020336 -490.640313646 -490.640313646 Force two-norm initial, final = 1.95506 2.80821e-09 Force max component initial, final = 1.79065 1.56258e-09 Final line search alpha, max atom move = 1 1.56258e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.669 | 29.669 | 29.669 | 0.0 | 90.48 Neigh | 0.84636 | 0.84636 | 0.84636 | 0.0 | 2.58 Comm | 0.56848 | 0.56848 | 0.56848 | 0.0 | 1.73 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.018594 | 0.018594 | 0.018594 | 0.0 | 0.06 Other | | 1.686 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71064 -490.86049 -490.86049 -474.58531 565.58525 315.6433 -2304.9845 -490.86049 0 71100 -490.87054 -490.87054 -70.955667 -128.13653 51.15668 -135.88715 -490.87054 0 71200 -490.87131 -490.87131 -16.818674 26.332793 -56.961172 -19.827644 -490.87131 0 71300 -490.87133 -490.87133 -0.094917918 -0.029914747 -0.78558588 0.53074687 -490.87133 0 71400 -490.87133 -490.87133 0.092412169 0.0086057091 -0.068614981 0.33724578 -490.87133 0 71500 -490.87133 -490.87133 -0.0045209548 0.0041826443 -0.035161592 0.017416084 -490.87133 0 71600 -490.87133 -490.87133 9.3037529e-06 5.560569e-05 -6.5539345e-05 3.7844914e-05 -490.87133 0 71700 -490.87133 -490.87133 -4.2432804e-07 -3.0973228e-07 -3.188835e-07 -6.4436832e-07 -490.87133 0 71724 -490.87133 -490.87133 2.7745397e-10 -1.4850625e-08 1.8844272e-08 -3.1612849e-09 -490.87133 0 Loop time of 23.2801 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.860493337 -490.871327697 -490.871327697 Force two-norm initial, final = 1.98896 2.65402e-11 Force max component initial, final = 1.82676 1.49298e-11 Final line search alpha, max atom move = 1 1.49298e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.416 | 20.416 | 20.416 | 0.0 | 87.70 Neigh | 1.1765 | 1.1765 | 1.1765 | 0.0 | 5.05 Comm | 0.70499 | 0.70499 | 0.70499 | 0.0 | 3.03 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.01 Other | | 0.981 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 113 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71724 -491.09043 -491.09043 -468.58281 453.09176 395.69916 -2254.5394 -491.09043 0 71800 -491.10096 -491.10096 -113.2001 -151.36537 -32.164002 -156.07092 -491.10096 0 71900 -491.10111 -491.10111 -2.2884052 -11.753003 1.3067706 3.5810171 -491.10111 0 72000 -491.10112 -491.10112 -3.90091 -7.380378 0.43914395 -4.7614959 -491.10112 0 72100 -491.10112 -491.10112 0.25836154 0.34041388 -0.17034347 0.60501421 -491.10112 0 72200 -491.10112 -491.10112 0.0064584355 -0.02034123 -0.018677371 0.058393908 -491.10112 0 72300 -491.10112 -491.10112 6.2205059e-05 0.0001525048 0.00031628125 -0.00028217087 -491.10112 0 72400 -491.10112 -491.10112 3.3777351e-06 5.264628e-06 6.2506188e-06 -1.3820414e-06 -491.10112 0 72500 -491.10112 -491.10112 -1.3011076e-07 -9.7521498e-08 -8.6706049e-09 -2.8414018e-07 -491.10112 0 72530 -491.10112 -491.10112 -1.6110111e-09 -7.0418916e-09 4.7881112e-09 -2.5792528e-09 -491.10112 0 Loop time of 28.1837 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.090434083 -491.101119161 -491.101119161 Force two-norm initial, final = 1.94035 9.17974e-12 Force max component initial, final = 1.78619 5.57603e-12 Final line search alpha, max atom move = 1 5.57603e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.942 | 24.942 | 24.942 | 0.0 | 88.50 Neigh | 1.414 | 1.414 | 1.414 | 0.0 | 5.02 Comm | 0.55317 | 0.55317 | 0.55317 | 0.0 | 1.96 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 0.01 Other | | 1.272 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 121 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72530 -491.30857 -491.30857 -441.14467 282.74904 488.39362 -2094.5767 -491.30857 0 72600 -491.31766 -491.31766 -53.123629 -39.482374 2.1723114 -122.06082 -491.31766 0 72700 -491.31809 -491.31809 -0.13942596 4.6288502 -10.750561 5.7034331 -491.31809 0 72800 -491.31809 -491.31809 0.16548715 0.40781518 0.55636155 -0.46771529 -491.31809 0 72900 -491.31809 -491.31809 0.087344847 0.13742031 0.15591039 -0.03129616 -491.31809 0 72998 -491.31809 -491.31809 0.0018351168 -0.037189189 -0.018360951 0.06105549 -491.31809 0 Loop time of 17.1976 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.30857015 -491.318094027 -491.318094027 Force two-norm initial, final = 1.80533 5.94566e-05 Force max component initial, final = 1.65893 4.83689e-05 Final line search alpha, max atom move = 1 4.83689e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.22 | 14.22 | 14.22 | 0.0 | 82.68 Neigh | 1.573 | 1.573 | 1.573 | 0.0 | 9.15 Comm | 0.50399 | 0.50399 | 0.50399 | 0.0 | 2.93 Output | 0.020635 | 0.020635 | 0.020635 | 0.0 | 0.12 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.01 Other | | 0.8791 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72998 -491.50245 -491.50245 -387.37661 74.931615 588.941 -1826.0024 -491.50245 0 73000 -491.50309 -491.50309 -485.11722 -591.53332 -754.517 -109.30134 -491.50309 0 73100 -491.50981 -491.50981 12.334334 28.920597 -13.179498 21.261902 -491.50981 0 73200 -491.50991 -491.50991 -2.9771288 -4.3993071 -4.2588117 -0.2732677 -491.50991 0 73300 -491.50991 -491.50991 0.82762431 2.2505673 -0.74755009 0.97985571 -491.50991 0 73400 -491.50991 -491.50991 0.010041163 -0.0074104159 0.018955315 0.018578591 -491.50991 0 73500 -491.50991 -491.50991 -0.012375877 -0.015536499 0.0014147785 -0.023005912 -491.50991 0 73600 -491.50991 -491.50991 -9.6323115e-05 -0.00020264786 6.0883665e-05 -0.00014720515 -491.50991 0 73700 -491.50991 -491.50991 6.9926477e-07 5.6732894e-06 2.9752214e-06 -6.5507165e-06 -491.50991 0 73800 -491.50991 -491.50991 4.3699091e-08 1.1746179e-07 6.5559498e-08 -5.1924017e-08 -491.50991 0 73900 -491.50991 -491.50991 1.3550827e-08 -5.9301194e-09 3.0787446e-08 1.5795154e-08 -491.50991 0 73982 -491.50991 -491.50991 -4.8079444e-09 2.4096275e-09 -1.4635188e-08 -2.1982726e-09 -491.50991 0 Loop time of 33.7301 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 = -491.502448831 -491.509910206 -491.509910206 Force two-norm initial, final = 1.59721 1.37202e-11 Force max component initial, final = 1.4458 1.15833e-11 Final line search alpha, max atom move = 1 1.15833e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.338 | 30.338 | 30.338 | 0.0 | 89.94 Neigh | 0.8223 | 0.8223 | 0.8223 | 0.0 | 2.44 Comm | 0.88274 | 0.88274 | 0.88274 | 0.0 | 2.62 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.00 Modify | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 0.01 Other | | 1.684 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 95 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73982 -491.66027 -491.66027 -315.02553 -166.71002 690.14783 -1468.5144 -491.66027 0 74000 -491.6642 -491.6642 167.63771 223.13774 106.61302 173.16238 -491.6642 0 74100 -491.66523 -491.66523 0.13249262 -0.31795847 -7.2646702 7.9801065 -491.66523 0 74200 -491.66524 -491.66524 -0.65508854 2.2324664 -0.73095662 -3.4667754 -491.66524 0 74300 -491.66524 -491.66524 -1.4205919 -1.7475679 -0.64553844 -1.8686695 -491.66524 0 74400 -491.66524 -491.66524 -0.90529655 -1.4953449 -0.2485263 -0.97201842 -491.66524 0 74500 -491.66524 -491.66524 -0.047254025 -0.029089046 -0.054886635 -0.057786394 -491.66524 0 74600 -491.66524 -491.66524 0.022717493 0.0086196682 0.036384623 0.023148189 -491.66524 0 74700 -491.66524 -491.66524 0.00055520147 0.0097746496 -0.011226448 0.003117403 -491.66524 0 74800 -491.66524 -491.66524 -1.7808955e-06 -2.4672919e-06 -1.3576646e-06 -1.51773e-06 -491.66524 0 74900 -491.66524 -491.66524 2.819296e-08 1.1061733e-07 1.6635962e-07 -1.9239807e-07 -491.66524 0 75000 -491.66524 -491.66524 3.2822773e-08 1.380468e-08 4.5833758e-08 3.8829883e-08 -491.66524 0 75100 -491.66524 -491.66524 -1.5592825e-08 -5.04354e-09 -1.752672e-08 -2.4208217e-08 -491.66524 0 75102 -491.66524 -491.66524 3.2470531e-09 -1.0053203e-08 5.7631334e-09 1.4031229e-08 -491.66524 0 Loop time of 37.7456 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 = -491.660268136 -491.665239518 -491.665239518 Force two-norm initial, final = 1.35103 1.70952e-11 Force max component initial, final = 1.16247 1.11094e-11 Final line search alpha, max atom move = 1 1.11094e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.618 | 34.618 | 34.618 | 0.0 | 91.71 Neigh | 0.69562 | 0.69562 | 0.69562 | 0.0 | 1.84 Comm | 0.70863 | 0.70863 | 0.70863 | 0.0 | 1.88 Output | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.00 Modify | 0.023044 | 0.023044 | 0.023044 | 0.0 | 0.06 Other | | 1.699 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75102 -491.77328 -491.77328 -230.93572 -423.68785 779.81294 -1048.9323 -491.77328 0 75200 -491.77589 -491.77589 21.999135 -37.972391 63.816686 40.153108 -491.77589 0 75300 -491.77592 -491.77592 -0.67423483 -1.0640778 0.6160096 -1.5746363 -491.77592 0 75400 -491.77592 -491.77592 0.00084140474 0.0032383811 0.017804303 -0.01851847 -491.77592 0 75500 -491.77592 -491.77592 0.00096540578 0.00088324094 0.00088478564 0.0011281908 -491.77592 0 75536 -491.77592 -491.77592 1.5438513e-08 3.6523035e-07 8.5612805e-08 -4.0452762e-07 -491.77592 0 Loop time of 15.5908 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.77327799 -491.775922035 -491.775922035 Force two-norm initial, final = 1.1243 1.36061e-09 Force max component initial, final = 0.830175 3.20212e-10 Final line search alpha, max atom move = 1 3.20212e-10 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.328 | 13.328 | 13.328 | 0.0 | 85.49 Neigh | 1.1825 | 1.1825 | 1.1825 | 0.0 | 7.58 Comm | 0.40594 | 0.40594 | 0.40594 | 0.0 | 2.60 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.01 Other | | 0.6729 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75536 -491.83767 -491.83767 -134.47183 -657.59428 849.769 -595.59022 -491.83767 0 75600 -491.83867 -491.83867 -27.236586 -40.485492 -13.768384 -27.455882 -491.83867 0 75700 -491.8387 -491.8387 4.727326 4.961525 5.5859649 3.6344882 -491.8387 0 75800 -491.8387 -491.8387 0.35241585 0.32607794 0.63613648 0.095033132 -491.8387 0 75893 -491.8387 -491.8387 -0.00051179298 -0.0028917588 -0.0068422307 0.0081986105 -491.8387 0 Loop time of 12.4864 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.837668838 -491.838695569 -491.838695569 Force two-norm initial, final = 0.986103 3.52224e-05 Force max component initial, final = 0.67246 9.59844e-06 Final line search alpha, max atom move = 1 9.59844e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.132 | 11.132 | 11.132 | 0.0 | 89.15 Neigh | 0.4899 | 0.4899 | 0.4899 | 0.0 | 3.92 Comm | 0.35873 | 0.35873 | 0.35873 | 0.0 | 2.87 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.01 Other | | 0.5047 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 75893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75893 -491.85574 -491.85574 -40.26266 -840.3973 887.45023 -167.84091 -491.85574 0 75900 -491.85605 -491.85605 -9.5956832 0.53871561 -5.3543524 -23.971413 -491.85605 0 76000 -491.85608 -491.85608 1.2127165 1.3271319 0.047618564 2.263399 -491.85608 0 76100 -491.85608 -491.85608 -0.576798 -0.74833695 -1.3629046 0.38084754 -491.85608 0 76200 -491.85608 -491.85608 0.18760797 0.60412121 0.35787785 -0.39917515 -491.85608 0 76300 -491.85608 -491.85608 0.00049684963 0.0015213682 -0.0016816877 0.0016508684 -491.85608 0 76400 -491.85608 -491.85608 4.0625583e-06 -0.00038451437 -0.00067616114 0.0010728632 -491.85608 0 76461 -491.85608 -491.85608 5.35501e-05 9.3595483e-05 -0.00015981835 0.00022687316 -491.85608 0 Loop time of 19.1152 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 = -491.855744179 -491.856080951 -491.856080951 Force two-norm initial, final = 0.977727 2.33171e-07 Force max component initial, final = 0.702227 1.79526e-07 Final line search alpha, max atom move = 1 1.79526e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.553 | 17.553 | 17.553 | 0.0 | 91.83 Neigh | 0.19277 | 0.19277 | 0.19277 | 0.0 | 1.01 Comm | 0.30324 | 0.30324 | 0.30324 | 0.0 | 1.59 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.01 Other | | 1.065 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76461 -491.83622 -491.83622 41.450433 -3.095751 -59.833031 187.28008 -491.83622 0 76500 -491.83629 -491.83629 -7.0664637 -2.1817315 -15.920302 -3.0973578 -491.83629 0 76600 -491.8363 -491.8363 -0.37415225 -0.52940018 1.0237832 -1.6168398 -491.8363 0 76700 -491.8363 -491.8363 0.021333512 0.018833923 -0.0030967794 0.048263392 -491.8363 0 76800 -491.8363 -491.8363 0.029414444 -0.0013407079 0.090726627 -0.0011425881 -491.8363 0 76900 -491.8363 -491.8363 -2.1565118e-06 -8.3659401e-05 6.9518503e-05 7.6713633e-06 -491.8363 0 77000 -491.8363 -491.8363 -2.3019464e-07 5.6991113e-07 -6.6799555e-08 -1.1936955e-06 -491.8363 0 77037 -491.8363 -491.8363 -7.6120225e-08 -1.0918516e-07 -3.9606896e-08 -7.9568619e-08 -491.8363 0 Loop time of 19.2959 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.836215584 -491.836296925 -491.836296925 Force two-norm initial, final = 0.163904 1.18883e-10 Force max component initial, final = 0.148189 8.63969e-11 Final line search alpha, max atom move = 1 8.63969e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.789 | 17.789 | 17.789 | 0.0 | 92.19 Neigh | 0.15708 | 0.15708 | 0.15708 | 0.0 | 0.81 Comm | 0.54368 | 0.54368 | 0.54368 | 0.0 | 2.82 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.01 Other | | 0.8046 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 77037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77037 -491.81101 -491.81101 58.878535 -941.94858 872.28621 246.29798 -491.81101 0 77100 -491.81142 -491.81142 -6.3645192 -12.409152 -7.3311256 0.64671965 -491.81142 0 77200 -491.81142 -491.81142 -1.0190866 -2.2000928 -2.5545801 1.6974132 -491.81142 0 77300 -491.81142 -491.81142 1.4512532 2.6573074 -0.16662136 1.8630735 -491.81142 0 77400 -491.81142 -491.81142 -0.15458873 -0.45185123 0.50979944 -0.52171441 -491.81142 0 77500 -491.81142 -491.81142 -0.070108309 -0.028093881 -0.078865581 -0.10336547 -491.81142 0 77600 -491.81142 -491.81142 0.00032485872 -5.5193219e-05 0.00060449196 0.00042527742 -491.81142 0 77700 -491.81142 -491.81142 3.3125153e-07 1.6715809e-05 -3.3829483e-06 -1.2339106e-05 -491.81142 0 77744 -491.81142 -491.81142 -6.4050201e-08 -2.946825e-07 -1.174017e-06 1.2765489e-06 -491.81142 0 Loop time of 23.8951 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 = energy tolerance Energy initial, next-to-last, final = -491.811005135 -491.81142174 -491.81142174 Force two-norm initial, final = 1.03678 3.38715e-09 Force max component initial, final = 0.745351 1.01008e-09 Final line search alpha, max atom move = 1 1.01008e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.966 | 21.966 | 21.966 | 0.0 | 91.93 Neigh | 0.47708 | 0.47708 | 0.47708 | 0.0 | 2.00 Comm | 0.41712 | 0.41712 | 0.41712 | 0.0 | 1.75 Output | 0.016603 | 0.016603 | 0.016603 | 0.0 | 0.07 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.01 Other | | 1.017 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 77744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77744 -491.75906 -491.75906 114.19401 -984.72616 827.18685 500.12134 -491.75906 0 77800 -491.75985 -491.75985 -8.4166451 -28.308622 -5.5633808 8.6220673 -491.75985 0 77900 -491.75987 -491.75987 -2.9423811 -0.67228081 -5.667078 -2.4877844 -491.75987 0 78000 -491.75987 -491.75987 0.15118403 0.012671859 0.2458449 0.19503533 -491.75987 0 78100 -491.75987 -491.75987 0.0027761726 0.0029063735 0.0069514487 -0.0015293043 -491.75987 0 78171 -491.75987 -491.75987 -0.00011120986 3.050107e-05 -0.0002459236 -0.00011820705 -491.75987 0 Loop time of 14.9108 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 = -491.759055613 -491.759874737 -491.759874737 Force two-norm initial, final = 1.10046 3.36004e-07 Force max component initial, final = 0.779225 1.94551e-07 Final line search alpha, max atom move = 1 1.94551e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.27 | 13.27 | 13.27 | 0.0 | 88.99 Neigh | 0.5262 | 0.5262 | 0.5262 | 0.0 | 3.53 Comm | 0.40398 | 0.40398 | 0.40398 | 0.0 | 2.71 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.01 Other | | 0.7099 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78171 -491.69227 -491.69227 146.74194 -960.55827 750.86693 649.91716 -491.69227 0 78200 -491.69332 -491.69332 -31.836611 -81.599407 24.474526 -38.384952 -491.69332 0 78300 -491.6934 -491.6934 2.3286953 12.563691 -1.3194372 -4.2581679 -491.6934 0 78400 -491.6934 -491.6934 1.5538701 -0.35386998 3.4775877 1.5378927 -491.6934 0 78500 -491.6934 -491.6934 0.10583333 0.094141643 0.10766097 0.11569738 -491.6934 0 78600 -491.6934 -491.6934 9.2128251e-05 -0.00020389906 0.00021848011 0.0002618037 -491.6934 0 78700 -491.6934 -491.6934 4.4137213e-09 9.1992435e-08 -6.8880235e-08 -9.8710364e-09 -491.6934 0 78744 -491.6934 -491.6934 3.1758981e-08 4.010998e-09 2.3482456e-07 -1.4355862e-07 -491.6934 0 Loop time of 19.509 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.692266735 -491.693398463 -491.693398463 Force two-norm initial, final = 1.10737 2.18735e-10 Force max component initial, final = 0.760148 1.85793e-10 Final line search alpha, max atom move = 1 1.85793e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.627 | 17.627 | 17.627 | 0.0 | 90.36 Neigh | 0.44372 | 0.44372 | 0.44372 | 0.0 | 2.27 Comm | 0.40833 | 0.40833 | 0.40833 | 0.0 | 2.09 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.017696 | 0.017696 | 0.017696 | 0.0 | 0.09 Other | | 1.012 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 78744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78744 -491.62186 -491.62186 156.80792 -869.54391 651.30561 688.66208 -491.62186 0 78800 -491.62301 -491.62301 7.7339426 13.730697 25.929869 -16.458738 -491.62301 0 78900 -491.62304 -491.62304 -0.14543643 -1.6049859 0.07819025 1.0904864 -491.62304 0 79000 -491.62304 -491.62304 -0.17696889 -0.10757456 0.5893645 -1.0126966 -491.62304 0 79100 -491.62304 -491.62304 -0.097801953 0.41913753 0.49338368 -1.2059271 -491.62304 0 79200 -491.62304 -491.62304 -0.00037825981 -0.0068621222 0.00422987 0.0014974728 -491.62304 0 79300 -491.62304 -491.62304 -0.00099411865 -0.00067857995 -0.00088912762 -0.0014146484 -491.62304 0 79400 -491.62304 -491.62304 -3.6673985e-08 3.2534603e-07 -4.195265e-07 -1.5841482e-08 -491.62304 0 79500 -491.62304 -491.62304 -7.7675697e-09 -2.2501066e-08 -7.8565118e-09 7.054869e-09 -491.62304 0 79562 -491.62304 -491.62304 -2.1326258e-08 -2.4174551e-09 -1.6239466e-08 -4.5321853e-08 -491.62304 0 Loop time of 27.7951 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.621860946 -491.623039907 -491.623039907 Force two-norm initial, final = 1.03481 3.89102e-11 Force max component initial, final = 0.688178 3.58655e-11 Final line search alpha, max atom move = 1 3.58655e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.304 | 25.304 | 25.304 | 0.0 | 91.04 Neigh | 0.60977 | 0.60977 | 0.60977 | 0.0 | 2.19 Comm | 0.44731 | 0.44731 | 0.44731 | 0.0 | 1.61 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.00 Modify | 0.022292 | 0.022292 | 0.022292 | 0.0 | 0.08 Other | | 1.412 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79562 -491.55714 -491.55714 142.93496 -730.18275 523.76431 635.22332 -491.55714 0 79600 -491.55805 -491.55805 -48.037618 -35.883906 -79.344201 -28.884747 -491.55805 0 79700 -491.5581 -491.5581 -0.40667014 -1.1899763 -0.17618554 0.1461514 -491.5581 0 79800 -491.55811 -491.55811 0.41069294 0.17533101 0.76434128 0.29240654 -491.55811 0 79900 -491.55811 -491.55811 0.045952769 -0.09677356 -0.10065438 0.33528625 -491.55811 0 80000 -491.55811 -491.55811 0.0024719353 -0.011044491 -0.0096311518 0.028091449 -491.55811 0 80100 -491.55811 -491.55811 -8.1508647e-05 3.3873821e-05 -2.1848265e-05 -0.00025655149 -491.55811 0 80170 -491.55811 -491.55811 -9.2486504e-06 6.435627e-05 2.4425269e-05 -0.00011652749 -491.55811 0 Loop time of 20.6815 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.557140339 -491.558105336 -491.558105336 Force two-norm initial, final = 0.887664 1.17868e-07 Force max component initial, final = 0.577934 9.22231e-08 Final line search alpha, max atom move = 1 9.22231e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.787 | 18.787 | 18.787 | 0.0 | 90.84 Neigh | 0.58589 | 0.58589 | 0.58589 | 0.0 | 2.83 Comm | 0.31782 | 0.31782 | 0.31782 | 0.0 | 1.54 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.021857 | 0.021857 | 0.021857 | 0.0 | 0.11 Other | | 0.9684 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 80170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80170 -491.50525 -491.50525 113.11202 -553.42937 385.27768 507.48775 -491.50525 0 80200 -491.50582 -491.50582 -34.063227 -73.585736 -3.506631 -25.097313 -491.50582 0 80300 -491.50586 -491.50586 5.0092471 4.0468488 10.117501 0.86339151 -491.50586 0 80400 -491.50586 -491.50586 -0.095186052 0.11666672 -0.43257014 0.030345258 -491.50586 0 80500 -491.50586 -491.50586 -0.10009538 -0.3495369 0.68074875 -0.63149799 -491.50586 0 80600 -491.50586 -491.50586 -0.00010091926 -0.009475227 0.00088202928 0.0082904399 -491.50586 0 80700 -491.50586 -491.50586 -7.6096522e-05 -0.00096198651 0.0021041791 -0.0013704822 -491.50586 0 80800 -491.50586 -491.50586 -7.6913877e-05 -9.2295262e-05 -4.2990227e-05 -9.5456141e-05 -491.50586 0 80867 -491.50586 -491.50586 -4.4942059e-07 -2.0150348e-07 -7.4125374e-07 -4.0550456e-07 -491.50586 0 Loop time of 23.5333 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 = -491.505248508 -491.505858569 -491.505858569 Force two-norm initial, final = 0.682062 7.07576e-10 Force max component initial, final = 0.43807 5.86706e-10 Final line search alpha, max atom move = 1 5.86706e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.639 | 21.639 | 21.639 | 0.0 | 91.95 Neigh | 0.31807 | 0.31807 | 0.31807 | 0.0 | 1.35 Comm | 0.32691 | 0.32691 | 0.32691 | 0.0 | 1.39 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.09 Other | | 1.227 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 80867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80867 -491.47116 -491.47116 75.943504 -351.70313 240.82456 338.70908 -491.47116 0 80900 -491.47141 -491.47141 -6.2743057 22.919659 -75.25507 33.512494 -491.47141 0 81000 -491.47143 -491.47143 -3.7008852 -6.0867658 -1.7261457 -3.289744 -491.47143 0 81100 -491.47143 -491.47143 0.093452789 0.16462212 0.2371056 -0.12136936 -491.47143 0 81200 -491.47143 -491.47143 0.0041755195 -0.015038644 0.034551764 -0.0069865606 -491.47143 0 81293 -491.47143 -491.47143 7.7556828e-05 5.962123e-05 9.772485e-05 7.5324405e-05 -491.47143 0 Loop time of 14.4664 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.471160471 -491.471427472 -491.471427472 Force two-norm initial, final = 0.440523 1.09384e-07 Force max component initial, final = 0.278411 7.7357e-08 Final line search alpha, max atom move = 1 7.7357e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.278 | 13.278 | 13.278 | 0.0 | 91.79 Neigh | 0.34279 | 0.34279 | 0.34279 | 0.0 | 2.37 Comm | 0.16672 | 0.16672 | 0.16672 | 0.0 | 1.15 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.01 Other | | 0.6776 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 81293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81293 -491.45782 -491.45782 28.782304 -134.56894 90.760286 130.15556 -491.45782 0 81300 -491.45786 -491.45786 -38.490103 18.036937 -46.170855 -87.336391 -491.45786 0 81400 -491.45787 -491.45787 -0.63085921 -3.1545784 3.3572937 -2.0952929 -491.45787 0 81500 -491.45787 -491.45787 0.1951166 0.14155243 0.11596181 0.32783555 -491.45787 0 81600 -491.45787 -491.45787 0.083484512 0.10148162 0.046410561 0.10256135 -491.45787 0 81700 -491.45787 -491.45787 0.0005454032 0.0029664087 -0.0020002274 0.00067002827 -491.45787 0 81800 -491.45787 -491.45787 -1.8725621e-07 -6.0937349e-07 5.290915e-07 -4.8148665e-07 -491.45787 0 81881 -491.45787 -491.45787 -3.2158889e-08 -2.530925e-08 -3.9117625e-08 -3.2049793e-08 -491.45787 0 Loop time of 19.704 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.457824607 -491.457871738 -491.457871738 Force two-norm initial, final = 0.169165 6.6288e-11 Force max component initial, final = 0.10653 3.09667e-11 Final line search alpha, max atom move = 1 3.09667e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.372 | 18.372 | 18.372 | 0.0 | 93.24 Neigh | 0.11256 | 0.11256 | 0.11256 | 0.0 | 0.57 Comm | 0.36874 | 0.36874 | 0.36874 | 0.0 | 1.87 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.11 Other | | 0.8283 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 81881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81881 -491.46631 -491.46631 -15.703799 87.091811 -55.993401 -78.209809 -491.46631 0 81900 -491.46633 -491.46633 -4.1585642 -3.7282744 -9.3079232 0.56050492 -491.46633 0 82000 -491.46634 -491.46634 0.7263054 3.7908452 -0.78843245 -0.82349656 -491.46634 0 82100 -491.46634 -491.46634 1.1371734 0.59450709 1.0568742 1.7601389 -491.46634 0 82200 -491.46634 -491.46634 -0.57637736 -0.62196867 -0.58447701 -0.52268639 -491.46634 0 82300 -491.46634 -491.46634 -0.11948748 0.34157237 -0.58880659 -0.11122821 -491.46634 0 82400 -491.46634 -491.46634 -0.068443438 -0.092010185 -0.051132349 -0.06218778 -491.46634 0 82500 -491.46634 -491.46634 -0.00078242411 -0.0015408887 0.0002490458 -0.0010554294 -491.46634 0 82600 -491.46634 -491.46634 4.5418285e-06 -0.0002919406 -0.00024546393 0.00055103001 -491.46634 0 82681 -491.46634 -491.46634 2.4955625e-07 3.8890208e-07 5.3081362e-07 -1.7104694e-07 -491.46634 0 Loop time of 26.7969 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.46631463 -491.46633809 -491.46633809 Force two-norm initial, final = 0.106301 5.45625e-10 Force max component initial, final = 0.0689467 4.20225e-10 Final line search alpha, max atom move = 1 4.20225e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.823 | 24.823 | 24.823 | 0.0 | 92.63 Neigh | 0.21423 | 0.21423 | 0.21423 | 0.0 | 0.80 Comm | 0.52704 | 0.52704 | 0.52704 | 0.0 | 1.97 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 0.01 Other | | 1.23 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 82681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82681 -491.4959 -491.4959 -61.660599 303.42199 -204.21383 -284.18996 -491.4959 0 82700 -491.49608 -491.49608 -13.828225 -3.1260575 -37.939913 -0.41870587 -491.49608 0 82800 -491.4961 -491.4961 2.4591074 3.4088618 -2.3656844 6.3341449 -491.4961 0 82900 -491.4961 -491.4961 0.37628114 0.7436994 -1.8359001 2.2210441 -491.4961 0 83000 -491.4961 -491.4961 -0.40592264 0.42327807 -0.76941943 -0.87162655 -491.4961 0 83100 -491.4961 -491.4961 0.023557692 0.028800615 0.039134143 0.0027383168 -491.4961 0 83200 -491.4961 -491.4961 -9.4595499e-05 0.00024044794 -0.00078155277 0.00025731833 -491.4961 0 83300 -491.4961 -491.4961 -2.9228846e-07 4.7286535e-07 -1.4599336e-06 1.1020287e-07 -491.4961 0 83400 -491.4961 -491.4961 -9.4763902e-09 -1.9727905e-08 1.5041472e-08 -2.3742738e-08 -491.4961 0 83403 -491.4961 -491.4961 -3.8591584e-09 -5.7669731e-10 -3.2484355e-10 -1.0675934e-08 -491.4961 0 Loop time of 24.2081 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.495900515 -491.496099224 -491.496099224 Force two-norm initial, final = 0.374978 9.40056e-12 Force max component initial, final = 0.240203 8.45189e-12 Final line search alpha, max atom move = 1 8.45189e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.157 | 22.157 | 22.157 | 0.0 | 91.53 Neigh | 0.25879 | 0.25879 | 0.25879 | 0.0 | 1.07 Comm | 0.51085 | 0.51085 | 0.51085 | 0.0 | 2.11 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0016661 | 0.0016661 | 0.0016661 | 0.0 | 0.01 Other | | 1.279 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83403 -491.54403 -491.54403 -101.69475 506.10786 -348.27255 -462.91954 -491.54403 0 83500 -491.54455 -491.54455 0.80113654 -2.6122974 5.5698221 -0.55411507 -491.54455 0 83600 -491.54455 -491.54455 -0.45611553 -2.1749331 -0.042355058 0.84894157 -491.54455 0 83700 -491.54455 -491.54455 0.057542114 0.066477965 -0.032108448 0.13825682 -491.54455 0 83800 -491.54455 -491.54455 8.4371207e-07 7.5043612e-06 5.4378458e-05 -5.9351683e-05 -491.54455 0 83900 -491.54455 -491.54455 -2.3804633e-08 2.5037048e-09 -3.8892138e-08 -3.5025466e-08 -491.54455 0 84000 -491.54455 -491.54455 -4.5429844e-09 -1.2448658e-08 1.7049944e-09 -2.8852898e-09 -491.54455 0 84042 -491.54455 -491.54455 1.0593371e-09 6.0489321e-09 -3.7758922e-10 -2.4933316e-09 -491.54455 0 Loop time of 21.6251 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 = -491.544034087 -491.54455189 -491.54455189 Force two-norm initial, final = 0.621721 5.87791e-12 Force max component initial, final = 0.400645 4.78731e-12 Final line search alpha, max atom move = 1 4.78731e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.67 | 19.67 | 19.67 | 0.0 | 90.96 Neigh | 0.44608 | 0.44608 | 0.44608 | 0.0 | 2.06 Comm | 0.53301 | 0.53301 | 0.53301 | 0.0 | 2.46 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.01 Other | | 0.9737 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 84042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84042 -491.60618 -491.60618 -132.00376 678.7294 -480.23888 -594.5018 -491.60618 0 84100 -491.60703 -491.60703 4.3399994 8.8907614 5.8152574 -1.6860204 -491.60703 0 84200 -491.60705 -491.60705 -0.82934628 -2.827728 -2.1783971 2.5180863 -491.60705 0 84300 -491.60705 -491.60705 -0.034370033 0.16114991 -0.27655016 0.012290149 -491.60705 0 84400 -491.60705 -491.60705 -0.0055450621 0.0069554408 0.013623022 -0.037213649 -491.60705 0 84500 -491.60705 -491.60705 -5.5471964e-08 -4.8131294e-07 -6.7758418e-07 9.9248123e-07 -491.60705 0 84600 -491.60705 -491.60705 -1.5533696e-07 -2.7045586e-07 -6.4468049e-08 -1.3108698e-07 -491.60705 0 84613 -491.60705 -491.60705 -6.7443756e-08 7.1481799e-08 -2.6779525e-07 -6.0178152e-09 -491.60705 0 Loop time of 19.6632 on 1 procs for 571 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 = -491.606180595 -491.607050447 -491.607050447 Force two-norm initial, final = 0.824862 2.23285e-10 Force max component initial, final = 0.537263 2.11999e-10 Final line search alpha, max atom move = 1 2.11999e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.928 | 17.928 | 17.928 | 0.0 | 91.18 Neigh | 0.50488 | 0.50488 | 0.50488 | 0.0 | 2.57 Comm | 0.43674 | 0.43674 | 0.43674 | 0.0 | 2.22 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.01 Other | | 0.7916 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 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 : 84613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84613 -491.67568 -491.67568 -142.91329 826.90752 -601.7997 -653.84768 -491.67568 0 84700 -491.67679 -491.67679 20.944703 20.991058 26.414041 15.429009 -491.67679 0 84800 -491.6768 -491.6768 0.082923005 -0.23720003 1.463635 -0.97766595 -491.6768 0 84900 -491.6768 -491.6768 0.93988055 1.0168311 1.2515808 0.55122974 -491.6768 0 85000 -491.6768 -491.6768 0.025658273 0.11888203 -0.078933856 0.03702665 -491.6768 0 85100 -491.6768 -491.6768 -0.010549992 -0.010191535 0.0042782122 -0.025736655 -491.6768 0 85200 -491.6768 -491.6768 0.00091070344 0.0022301578 0.0013140169 -0.00081206438 -491.6768 0 85300 -491.6768 -491.6768 0.00017568802 0.00017043077 3.9005433e-05 0.00031762784 -491.6768 0 85400 -491.6768 -491.6768 1.0004045e-08 9.2110017e-08 4.0845679e-08 -1.0294356e-07 -491.6768 0 85402 -491.6768 -491.6768 1.6666885e-08 1.1819042e-08 1.3678631e-08 2.4502981e-08 -491.6768 0 Loop time of 26.8232 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.675684047 -491.676796168 -491.676796168 Force two-norm initial, final = 0.977206 3.17757e-11 Force max component initial, final = 0.654507 1.93962e-11 Final line search alpha, max atom move = 1 1.93962e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.554 | 24.554 | 24.554 | 0.0 | 91.54 Neigh | 0.47658 | 0.47658 | 0.47658 | 0.0 | 1.78 Comm | 0.49667 | 0.49667 | 0.49667 | 0.0 | 1.85 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 0.01 Other | | 1.294 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 85402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85402 -491.74377 -491.74377 -144.28344 922.6619 -709.72921 -645.78303 -491.74377 0 85500 -491.7449 -491.7449 -15.927186 -30.01639 -3.662175 -14.102992 -491.7449 0 85600 -491.7449 -491.7449 1.4469336 3.3805417 1.1862496 -0.2259904 -491.7449 0 85700 -491.7449 -491.7449 -0.65525487 0.21478048 -0.89766648 -1.2828786 -491.7449 0 85800 -491.7449 -491.7449 -0.11430157 -0.045076377 0.012902027 -0.31073036 -491.7449 0 85900 -491.7449 -491.7449 -0.0074147637 -0.025602393 -0.0081276174 0.011485719 -491.7449 0 86000 -491.7449 -491.7449 -0.0021712993 0.0058289517 -0.01226959 -7.3259952e-05 -491.7449 0 86100 -491.7449 -491.7449 -0.0010318253 0.0003982813 0.001598876 -0.0050926332 -491.7449 0 86200 -491.7449 -491.7449 8.6804471e-08 5.5424105e-08 1.2892117e-07 7.6068136e-08 -491.7449 0 86279 -491.7449 -491.7449 -6.4220501e-09 -3.3310297e-09 -5.2077202e-09 -1.07274e-08 -491.7449 0 Loop time of 29.739 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.743765689 -491.744899081 -491.744899081 Force two-norm initial, final = 1.06788 1.48015e-11 Force max component initial, final = 0.730238 8.49095e-12 Final line search alpha, max atom move = 1 8.49095e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.099 | 27.099 | 27.099 | 0.0 | 91.12 Neigh | 0.50408 | 0.50408 | 0.50408 | 0.0 | 1.70 Comm | 0.7022 | 0.7022 | 0.7022 | 0.0 | 2.36 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.0021286 | 0.0021286 | 0.0021286 | 0.0 | 0.01 Other | | 1.431 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86279 -491.79974 -491.79974 -112.51833 972.4282 -787.98762 -521.99557 -491.79974 0 86300 -491.80054 -491.80054 36.849972 -32.506759 62.812677 80.243997 -491.80054 0 86400 -491.80062 -491.80062 -1.1657805 3.5021243 3.9230869 -10.922553 -491.80062 0 86500 -491.80062 -491.80062 -0.61124745 0.73801875 -0.78870591 -1.7830552 -491.80062 0 86600 -491.80062 -491.80062 0.89118132 0.75786326 1.5911362 0.32454453 -491.80062 0 86700 -491.80062 -491.80062 -0.057585874 -0.44737512 0.36196313 -0.087345636 -491.80062 0 86800 -491.80062 -491.80062 -0.002664055 -0.0034624527 -0.0019298323 -0.00259988 -491.80062 0 86900 -491.80062 -491.80062 -0.00078416457 -0.0010555106 0.0023348144 -0.0036317976 -491.80062 0 87000 -491.80062 -491.80062 -8.9182815e-05 -0.0003173069 6.7338595e-05 -1.7580134e-05 -491.80062 0 87069 -491.80062 -491.80062 -9.3736961e-09 -4.8664151e-09 -1.173188e-08 -1.1522794e-08 -491.80062 0 Loop time of 27.01 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.799742071 -491.800616769 -491.800616769 Force two-norm initial, final = 1.0827 1.65737e-11 Force max component initial, final = 0.769563 9.28676e-12 Final line search alpha, max atom move = 1 9.28676e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.645 | 24.645 | 24.645 | 0.0 | 91.24 Neigh | 0.63517 | 0.63517 | 0.63517 | 0.0 | 2.35 Comm | 0.46664 | 0.46664 | 0.46664 | 0.0 | 1.73 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 0.01 Other | | 1.261 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87069 -491.83176 -491.83176 -65.790826 949.68873 -847.07268 -299.98853 -491.83176 0 87100 -491.83222 -491.83222 -35.170492 -58.517667 -14.023908 -32.9699 -491.83222 0 87200 -491.83224 -491.83224 -1.6544199 -5.3284908 3.0365225 -2.6712915 -491.83224 0 87300 -491.83224 -491.83224 1.2930282 -0.7959068 2.8391225 1.8358689 -491.83224 0 87400 -491.83224 -491.83224 -1.0367373 -2.0854986 -0.50690183 -0.51781144 -491.83224 0 87500 -491.83224 -491.83224 -0.076499584 -0.08924097 -0.084267336 -0.055990446 -491.83224 0 87600 -491.83224 -491.83224 -0.0069406862 -0.022122698 -0.025303535 0.026604174 -491.83224 0 87700 -491.83224 -491.83224 0.0015587942 0.0018933927 0.0016159181 0.0011670719 -491.83224 0 87766 -491.83224 -491.83224 -9.4699666e-05 -0.00016477767 -0.00020220071 8.2879373e-05 -491.83224 0 Loop time of 23.7643 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.831758852 -491.832241401 -491.832241401 Force two-norm initial, final = 1.03804 3.74279e-07 Force max component initial, final = 0.75152 1.60058e-07 Final line search alpha, max atom move = 1 1.60058e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.812 | 21.812 | 21.812 | 0.0 | 91.79 Neigh | 0.44059 | 0.44059 | 0.44059 | 0.0 | 1.85 Comm | 0.40112 | 0.40112 | 0.40112 | 0.0 | 1.69 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0016787 | 0.0016787 | 0.0016787 | 0.0 | 0.01 Other | | 1.108 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 87766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87766 -491.82838 -491.82838 6.7092776 857.04728 -872.95395 36.034506 -491.82838 0 87800 -491.82865 -491.82865 15.790543 14.219598 20.883498 12.268533 -491.82865 0 87900 -491.82865 -491.82865 -1.1108259 -0.98576359 -1.4023254 -0.94438865 -491.82865 0 88000 -491.82865 -491.82865 -0.60575827 -0.89756605 -0.43185739 -0.48785138 -491.82865 0 88100 -491.82865 -491.82865 -0.035623904 -0.036689051 -0.039403945 -0.030778716 -491.82865 0 88200 -491.82865 -491.82865 -0.0018072734 -0.00020663343 0.00046144874 -0.0056766355 -491.82865 0 88300 -491.82865 -491.82865 -0.0015244651 -0.00043744753 0.00011263987 -0.0042485876 -491.82865 0 88400 -491.82865 -491.82865 -0.00082128341 -0.00065046725 -0.00051370729 -0.0012996757 -491.82865 0 88449 -491.82865 -491.82865 0.00090544826 0.0012704116 0.0018141815 -0.00036824826 -491.82865 0 Loop time of 22.8531 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.828376099 -491.828650121 -491.828650121 Force two-norm initial, final = 0.968966 1.86809e-06 Force max component initial, final = 0.690772 1.43609e-06 Final line search alpha, max atom move = 1 1.43609e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.2 | 21.2 | 21.2 | 0.0 | 92.77 Neigh | 0.056574 | 0.056574 | 0.056574 | 0.0 | 0.25 Comm | 0.51016 | 0.51016 | 0.51016 | 0.0 | 2.23 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.01 Other | | 1.084 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88449 -491.78061 -491.78061 99.658654 700.48802 -860.6773 459.16524 -491.78061 0 88500 -491.78129 -491.78129 2.0901546 0.9063883 2.7803403 2.5837352 -491.78129 0 88600 -491.7813 -491.7813 -0.83261802 0.68041343 -0.33583589 -2.8424316 -491.7813 0 88700 -491.7813 -491.7813 0.30567342 0.29047522 0.61868223 0.0078628085 -491.7813 0 88800 -491.7813 -491.7813 0.28729652 0.20064059 0.22911517 0.4321338 -491.7813 0 88900 -491.7813 -491.7813 -0.0085676 -0.038682065 0.15427775 -0.14129848 -491.7813 0 89000 -491.7813 -491.7813 -0.01783701 -0.029518921 -0.018298874 -0.0056932344 -491.7813 0 89100 -491.7813 -491.7813 0.00062667934 0.00096876336 0.00235451 -0.0014432353 -491.7813 0 89180 -491.7813 -491.7813 4.1526044e-06 7.1532923e-05 7.6156296e-05 -0.00013523141 -491.7813 0 Loop time of 24.8958 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.780606151 -491.781303337 -491.781303337 Force two-norm initial, final = 0.959176 1.38684e-07 Force max component initial, final = 0.68106 1.07002e-07 Final line search alpha, max atom move = 1 1.07002e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.713 | 22.713 | 22.713 | 0.0 | 91.23 Neigh | 0.37958 | 0.37958 | 0.37958 | 0.0 | 1.52 Comm | 0.45791 | 0.45791 | 0.45791 | 0.0 | 1.84 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 1.343 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 89180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89180 -491.68416 -491.68416 200.31448 482.90179 -808.15978 926.20144 -491.68416 0 89200 -491.68594 -491.68594 46.563264 -13.186565 56.004311 96.872046 -491.68594 0 89300 -491.68621 -491.68621 -0.0675093 -3.3244801 -0.17692613 3.2988784 -491.68621 0 89400 -491.68622 -491.68622 -0.47553242 -0.5770888 0.49011447 -1.3396229 -491.68622 0 89500 -491.68622 -491.68622 -0.31467112 -0.195014 -0.3924244 -0.35657494 -491.68622 0 89600 -491.68622 -491.68622 -0.0026505797 -0.026843939 -0.064764509 0.083656708 -491.68622 0 89700 -491.68622 -491.68622 -0.00028539111 -0.00063517326 0.00033858611 -0.00055958619 -491.68622 0 89800 -491.68622 -491.68622 4.6876806e-05 6.6742058e-05 3.2776953e-05 4.1111405e-05 -491.68622 0 89822 -491.68622 -491.68622 -2.10111e-05 -6.4327318e-05 5.5021165e-05 -5.3727146e-05 -491.68622 0 Loop time of 22.1973 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 = -491.684162803 -491.686217417 -491.686217417 Force two-norm initial, final = 1.07619 8.19585e-08 Force max component initial, final = 0.732949 5.09024e-08 Final line search alpha, max atom move = 1 5.09024e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.105 | 20.105 | 20.105 | 0.0 | 90.58 Neigh | 0.73021 | 0.73021 | 0.73021 | 0.0 | 3.29 Comm | 0.38482 | 0.38482 | 0.38482 | 0.0 | 1.73 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.01781 | 0.01781 | 0.01781 | 0.0 | 0.08 Other | | 0.9588 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89822 -491.54074 -491.54074 303.15426 234.73949 -730.58414 1405.3074 -491.54074 0 89900 -491.54498 -491.54498 16.87835 11.17691 12.516672 26.941469 -491.54498 0 90000 -491.54506 -491.54506 -2.111381 -3.0411528 -1.4374361 -1.8555541 -491.54506 0 90100 -491.54506 -491.54506 -1.7470457 -2.6173887 -1.513453 -1.1102953 -491.54506 0 90200 -491.54506 -491.54506 0.13457426 0.33288654 0.030351141 0.040485113 -491.54506 0 90300 -491.54506 -491.54506 -0.088994217 -0.22856956 0.12403334 -0.16244642 -491.54506 0 90400 -491.54506 -491.54506 -0.0021028239 -0.0012276825 -0.0044955827 -0.00058520652 -491.54506 0 90500 -491.54506 -491.54506 0.00018483677 -0.00032903792 0.00038932032 0.00049422789 -491.54506 0 90600 -491.54506 -491.54506 2.3974046e-09 1.0375389e-08 3.0906088e-08 -3.4089264e-08 -491.54506 0 90660 -491.54506 -491.54506 9.3570782e-10 3.0593286e-09 -3.1067459e-09 2.8545408e-09 -491.54506 0 Loop time of 28.697 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.540740198 -491.545061088 -491.545061088 Force two-norm initial, final = 1.32414 7.59271e-12 Force max component initial, final = 1.11221 2.4598e-12 Final line search alpha, max atom move = 1 2.4598e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.958 | 25.958 | 25.958 | 0.0 | 90.46 Neigh | 0.63272 | 0.63272 | 0.63272 | 0.0 | 2.20 Comm | 0.59047 | 0.59047 | 0.59047 | 0.0 | 2.06 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 0.01 Other | | 1.513 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 90660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90660 -491.35783 -491.35783 385.95785 -27.021375 -638.78283 1823.6778 -491.35783 0 90700 -491.3644 -491.3644 138.26143 -77.554235 74.271495 418.06704 -491.3644 0 90800 -491.36479 -491.36479 -1.8015509 -1.9752725 -2.8550003 -0.57437987 -491.36479 0 90900 -491.3648 -491.3648 1.0625027 0.8511948 1.5874782 0.74883517 -491.3648 0 91000 -491.3648 -491.3648 0.32654267 0.2730781 0.96641848 -0.25986857 -491.3648 0 91100 -491.3648 -491.3648 0.00048227379 0.00077408598 0.00072987062 -5.7135241e-05 -491.3648 0 91200 -491.3648 -491.3648 0.00020139123 0.00019611233 6.269426e-05 0.0003453671 -491.3648 0 91300 -491.3648 -491.3648 1.7186617e-07 1.9918074e-07 1.7651166e-07 1.399061e-07 -491.3648 0 91400 -491.3648 -491.3648 4.4858069e-08 -6.7362804e-08 1.5193047e-07 5.0006543e-08 -491.3648 0 91432 -491.3648 -491.3648 5.1487982e-08 1.1186169e-07 -4.583045e-09 4.7185306e-08 -491.3648 0 Loop time of 26.6851 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.357834808 -491.364800491 -491.364800491 Force two-norm initial, final = 1.60803 9.90147e-11 Force max component initial, final = 1.44357 8.85718e-11 Final line search alpha, max atom move = 1 8.85718e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.965 | 23.965 | 23.965 | 0.0 | 89.81 Neigh | 1.0075 | 1.0075 | 1.0075 | 0.0 | 3.78 Comm | 0.47938 | 0.47938 | 0.47938 | 0.0 | 1.80 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.0018725 | 0.0018725 | 0.0018725 | 0.0 | 0.01 Other | | 1.231 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91432 -491.14672 -491.14672 457.75454 -258.18896 -534.47176 2165.9243 -491.14672 0 91500 -491.15596 -491.15596 20.640131 24.302095 35.021268 2.5970312 -491.15596 0 91600 -491.15609 -491.15609 -1.8724457 -1.3393878 -1.6704049 -2.6075443 -491.15609 0 91700 -491.15609 -491.15609 -0.37071279 -0.60890843 -1.6109633 1.1077334 -491.15609 0 91800 -491.15609 -491.15609 -1.6403211 -1.5575355 -1.7162803 -1.6471474 -491.15609 0 91900 -491.15609 -491.15609 0.048271332 0.053142734 0.052176339 0.039494921 -491.15609 0 92000 -491.15609 -491.15609 -6.1554513e-06 -9.9382884e-06 -2.1246728e-06 -6.4033927e-06 -491.15609 0 92100 -491.15609 -491.15609 2.4045623e-07 8.2334115e-08 2.6927325e-07 3.6976133e-07 -491.15609 0 92200 -491.15609 -491.15609 -1.3273457e-08 -1.1646505e-07 1.0170246e-08 6.6474434e-08 -491.15609 0 92258 -491.15609 -491.15609 -1.098621e-08 2.4365954e-08 -9.6594126e-09 -4.7665171e-08 -491.15609 0 Loop time of 28.1059 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 = -491.146715799 -491.15609346 -491.15609346 Force two-norm initial, final = 1.87052 4.37329e-11 Force max component initial, final = 1.71486 3.77293e-11 Final line search alpha, max atom move = 1 3.77293e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.477 | 25.477 | 25.477 | 0.0 | 90.65 Neigh | 0.73639 | 0.73639 | 0.73639 | 0.0 | 2.62 Comm | 0.50636 | 0.50636 | 0.50636 | 0.0 | 1.80 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.022226 | 0.022226 | 0.022226 | 0.0 | 0.08 Other | | 1.363 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92258 -490.92024 -490.92024 495.3034 -455.343 -439.69721 2380.9504 -490.92024 0 92300 -490.93067 -490.93067 -16.969083 -112.82199 122.78454 -60.869794 -490.93067 0 92400 -490.93117 -490.93117 1.0821315 7.2111668 3.638786 -7.6035583 -490.93117 0 92500 -490.93117 -490.93117 4.444652 6.7002038 6.3059796 0.32777249 -490.93117 0 92600 -490.93117 -490.93117 0.41201233 0.4341577 0.33014635 0.47173294 -490.93117 0 92700 -490.93117 -490.93117 -0.07727863 0.013820829 0.60632719 -0.85198391 -490.93117 0 92800 -490.93117 -490.93117 -0.11079021 0.028484126 -0.30454141 -0.056313364 -490.93117 0 92900 -490.93117 -490.93117 -0.10259886 -0.12272096 -0.054203351 -0.13087228 -490.93117 0 93000 -490.93117 -490.93117 -0.00051243584 -0.0019739223 -0.0020767109 0.0025133257 -490.93117 0 93100 -490.93117 -490.93117 -1.3997793e-06 -1.9613943e-06 6.149468e-06 -8.3874114e-06 -490.93117 0 93164 -490.93117 -490.93117 2.140899e-08 -1.4434134e-08 3.6316548e-08 4.2344557e-08 -490.93117 0 Loop time of 31.2014 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 = -490.920242774 -490.931173654 -490.931173654 Force two-norm initial, final = 2.05089 4.97022e-11 Force max component initial, final = 1.88562 3.3527e-11 Final line search alpha, max atom move = 1 3.3527e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.392 | 28.392 | 28.392 | 0.0 | 91.00 Neigh | 1.0069 | 1.0069 | 1.0069 | 0.0 | 3.23 Comm | 0.35582 | 0.35582 | 0.35582 | 0.0 | 1.14 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.01 Other | | 1.444 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 93164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93164 -490.69057 -490.69057 508.72247 -592.31945 -351.40961 2469.8965 -490.69057 0 93200 -490.70118 -490.70118 -12.683124 -19.436082 -10.541888 -8.0714033 -490.70118 0 93300 -490.70196 -490.70196 -6.1695205 -5.9349997 -10.213713 -2.3598487 -490.70196 0 93400 -490.70196 -490.70196 -0.83108318 -0.90358361 -3.2751548 1.6854889 -490.70196 0 93500 -490.70196 -490.70196 -0.37859413 0.021695234 -1.7945391 0.63706149 -490.70196 0 93600 -490.70196 -490.70196 0.025727187 -0.044692626 -0.0011108784 0.12298506 -490.70196 0 93700 -490.70196 -490.70196 -0.010861271 -0.015372234 -0.18800681 0.17079523 -490.70196 0 93800 -490.70196 -490.70196 -0.023966383 0.01692253 -0.039027472 -0.049794208 -490.70196 0 93900 -490.70196 -490.70196 -0.0048274824 -0.019823179 0.0038656743 0.0014750579 -490.70196 0 94000 -490.70196 -490.70196 -1.7649894e-06 1.6665777e-05 -1.5328893e-05 -6.6318521e-06 -490.70196 0 94062 -490.70196 -490.70196 1.947138e-08 1.4851236e-08 3.788885e-09 3.9774019e-08 -490.70196 0 Loop time of 30.7294 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.69056906 -490.70196181 -490.70196181 Force two-norm initial, final = 2.13247 4.88979e-11 Force max component initial, final = 1.95666 3.15019e-11 Final line search alpha, max atom move = 1 3.15019e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.957 | 27.957 | 27.957 | 0.0 | 90.98 Neigh | 0.754 | 0.754 | 0.754 | 0.0 | 2.45 Comm | 0.73684 | 0.73684 | 0.73684 | 0.0 | 2.40 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.0020754 | 0.0020754 | 0.0020754 | 0.0 | 0.01 Other | | 1.279 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94062 -490.46798 -490.46798 500.70045 -669.88975 -273.5782 2445.5693 -490.46798 0 94100 -490.47825 -490.47825 38.053197 -36.555165 113.73054 36.984214 -490.47825 0 94200 -490.47881 -490.47881 3.1268707 -6.4478449 15.709045 0.11941155 -490.47881 0 94300 -490.47882 -490.47882 -2.0468822 -7.748129 -3.331194 4.9386765 -490.47882 0 94400 -490.47883 -490.47883 1.6220526 1.1142975 1.0245475 2.7273127 -490.47883 0 94500 -490.47883 -490.47883 -0.013993077 -0.049623875 0.064632337 -0.056987694 -490.47883 0 94600 -490.47883 -490.47883 -0.0019711129 -0.0061541766 0.0092544682 -0.0090136302 -490.47883 0 94700 -490.47883 -490.47883 -0.00071426853 -0.001492844 0.0017992764 -0.002449238 -490.47883 0 94800 -490.47883 -490.47883 2.3350213e-06 -3.2332592e-06 7.8397703e-06 2.3985529e-06 -490.47883 0 94900 -490.47883 -490.47883 2.6786037e-08 1.0463484e-08 5.1305479e-08 1.8589149e-08 -490.47883 0 94924 -490.47883 -490.47883 -2.9071551e-08 -5.7074232e-08 -1.1469684e-08 -1.8670736e-08 -490.47883 0 Loop time of 30.0911 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 = -490.467978062 -490.478825886 -490.478825886 Force two-norm initial, final = 2.11861 4.89e-11 Force max component initial, final = 1.93802 4.52551e-11 Final line search alpha, max atom move = 1 4.52551e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.644 | 26.644 | 26.644 | 0.0 | 88.55 Neigh | 1.2077 | 1.2077 | 1.2077 | 0.0 | 4.01 Comm | 0.67322 | 0.67322 | 0.67322 | 0.0 | 2.24 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.018326 | 0.018326 | 0.018326 | 0.0 | 0.06 Other | | 1.547 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94924 -490.26065 -490.26065 470.99103 -694.83091 -211.9473 2319.7513 -490.26065 0 95000 -490.27007 -490.27007 0.68161458 -40.143647 -94.600178 136.78867 -490.27007 0 95100 -490.27016 -490.27016 1.6475752 1.5834324 4.5783759 -1.2190825 -490.27016 0 95200 -490.27017 -490.27017 -0.45692909 -0.69022609 -0.96469759 0.28413641 -490.27017 0 95300 -490.27017 -490.27017 -0.1114267 -1.0600819 -0.11510397 0.84090579 -490.27017 0 95400 -490.27017 -490.27017 -0.007073972 -0.0077615364 -0.012550581 -0.0009097987 -490.27017 0 95500 -490.27017 -490.27017 -6.3234394e-05 0.0017606376 -0.00079121841 -0.0011591224 -490.27017 0 95600 -490.27017 -490.27017 -1.5813435e-06 -1.1561834e-05 2.4202286e-06 4.3975745e-06 -490.27017 0 95700 -490.27017 -490.27017 -4.7020205e-08 -2.2430601e-08 -4.037011e-07 2.8507109e-07 -490.27017 0 95800 -490.27017 -490.27017 -7.9674539e-08 -9.5383978e-09 -5.9333013e-08 -1.7015221e-07 -490.27017 0 95819 -490.27017 -490.27017 3.4347057e-08 -3.2587465e-08 9.2906922e-08 4.2721715e-08 -490.27017 0 Loop time of 30.7638 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.26064667 -490.270165437 -490.270165437 Force two-norm initial, final = 2.0171 8.63358e-11 Force max component initial, final = 1.83893 7.36691e-11 Final line search alpha, max atom move = 1 7.36691e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.861 | 27.861 | 27.861 | 0.0 | 90.57 Neigh | 0.99873 | 0.99873 | 0.99873 | 0.0 | 3.25 Comm | 0.39424 | 0.39424 | 0.39424 | 0.0 | 1.28 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.059213 | 0.059213 | 0.059213 | 0.0 | 0.19 Other | | 1.45 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95819 -490.07464 -490.07464 428.76494 -671.86043 -157.431 2115.5862 -490.07464 0 95900 -490.08227 -490.08227 -33.82224 -48.598483 -38.920622 -13.947614 -490.08227 0 96000 -490.08238 -490.08238 -4.2617084 -3.2283828 -2.6344137 -6.9223287 -490.08238 0 96100 -490.08238 -490.08238 0.58560142 0.91612386 0.84762785 -0.0069474667 -490.08238 0 96200 -490.08238 -490.08238 -1.3742241 0.091462527 -2.156526 -2.0576089 -490.08238 0 96300 -490.08238 -490.08238 0.00084494664 0.004154056 0.018030833 -0.019650049 -490.08238 0 96400 -490.08238 -490.08238 0.0074016719 0.013557569 0.013943659 -0.0052962125 -490.08238 0 96432 -490.08238 -490.08238 7.4807386e-05 -0.0001319128 0.00012193392 0.00023440105 -490.08238 0 Loop time of 21.3664 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.074644832 -490.082381207 -490.082381207 Force two-norm initial, final = 1.84467 6.24255e-07 Force max component initial, final = 1.67762 1.8585e-07 Final line search alpha, max atom move = 1 1.8585e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.942 | 18.942 | 18.942 | 0.0 | 88.65 Neigh | 1.1134 | 1.1134 | 1.1134 | 0.0 | 5.21 Comm | 0.29527 | 0.29527 | 0.29527 | 0.0 | 1.38 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.01 Other | | 1.014 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96432 -489.91432 -489.91432 372.2722 -611.34684 -116.08009 1844.2435 -489.91432 0 96500 -489.92003 -489.92003 -16.262311 -64.50079 21.048735 -5.3348793 -489.92003 0 96600 -489.92011 -489.92011 3.1166174 11.207566 -2.1001411 0.2424273 -489.92011 0 96700 -489.92012 -489.92012 -1.0215075 -0.611036 -1.3695138 -1.0839726 -489.92012 0 96800 -489.92012 -489.92012 -0.0056898501 -0.0073812088 -0.0087934176 -0.000894924 -489.92012 0 96900 -489.92012 -489.92012 3.3017346e-08 -2.588973e-06 6.4479871e-06 -3.759962e-06 -489.92012 0 97000 -489.92012 -489.92012 -2.4086819e-08 -1.511093e-08 -5.6844925e-08 -3.0460335e-10 -489.92012 0 97027 -489.92012 -489.92012 -1.7136463e-09 -8.585576e-10 3.4947916e-10 -4.6318604e-09 -489.92012 0 Loop time of 20.5614 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.91432104 -489.920115458 -489.920115458 Force two-norm initial, final = 1.61227 5.82589e-12 Force max component initial, final = 1.46289 3.67369e-12 Final line search alpha, max atom move = 1 3.67369e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.365 | 18.365 | 18.365 | 0.0 | 89.32 Neigh | 0.69968 | 0.69968 | 0.69968 | 0.0 | 3.40 Comm | 0.39762 | 0.39762 | 0.39762 | 0.0 | 1.93 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.01 Other | | 1.097 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 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 : 97027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97027 -489.78267 -489.78267 306.95047 -519.78322 -85.248062 1525.8827 -489.78267 0 97100 -489.7865 -489.7865 -23.108958 -58.538107 -21.606451 10.817684 -489.7865 0 97200 -489.7866 -489.7866 -7.286634 -0.11092947 -21.189074 -0.55989878 -489.7866 0 97300 -489.7866 -489.7866 0.84026196 0.67714811 -0.14664605 1.9902838 -489.7866 0 97400 -489.7866 -489.7866 -0.43720277 -0.0072428996 -1.2472389 -0.057126474 -489.7866 0 97500 -489.7866 -489.7866 0.0032484784 -0.013168565 0.0035935464 0.019320454 -489.7866 0 97600 -489.7866 -489.7866 0.0048514449 0.01185816 0.0034760542 -0.00077987929 -489.7866 0 97700 -489.7866 -489.7866 6.3822344e-05 -0.0004977424 0.0010786472 -0.00038943774 -489.7866 0 97800 -489.7866 -489.7866 -4.9788527e-08 1.6961116e-06 -1.8415741e-06 -3.9030823e-09 -489.7866 0 97900 -489.7866 -489.7866 -2.4143528e-09 1.0589457e-08 3.2232815e-09 -2.1055797e-08 -489.7866 0 98000 -489.7866 -489.7866 1.038591e-08 2.5356572e-08 7.3538288e-09 -1.552672e-09 -489.7866 0 98057 -489.7866 -489.7866 -2.3000724e-09 -5.3433477e-09 2.7937592e-09 -4.3506288e-09 -489.7866 0 Loop time of 35.6513 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.782667934 -489.786600643 -489.786600643 Force two-norm initial, final = 1.33643 6.2528e-12 Force max component initial, final = 1.21068 4.24113e-12 Final line search alpha, max atom move = 1 4.24113e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.074 | 32.074 | 32.074 | 0.0 | 89.97 Neigh | 1.2605 | 1.2605 | 1.2605 | 0.0 | 3.54 Comm | 0.63325 | 0.63325 | 0.63325 | 0.0 | 1.78 Output | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.00 Modify | 0.02283 | 0.02283 | 0.02283 | 0.0 | 0.06 Other | | 1.66 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71002 ave 71002 max 71002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71002 Ave neighs/atom = 612.086 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98057 -489.68172 -489.68172 236.78535 -408.13701 -58.034641 1176.5277 -489.68172 0 98100 -489.68395 -489.68395 -9.0073075 142.46936 -73.08841 -96.402871 -489.68395 0 98200 -489.68405 -489.68405 6.4702779 -4.158841 7.5489977 16.020677 -489.68405 0 98300 -489.68405 -489.68405 0.38764003 -3.7388149 0.73540125 4.1663337 -489.68405 0 98400 -489.68405 -489.68405 1.4380426 1.4545209 0.045616341 2.8139906 -489.68405 0 98500 -489.68405 -489.68405 -0.038393174 -0.045095982 -0.056896467 -0.013187074 -489.68405 0 98600 -489.68405 -489.68405 -0.0045853625 -0.0026878458 -0.0038735302 -0.0071947115 -489.68405 0 98700 -489.68405 -489.68405 -0.00023898229 -0.0012575016 0.0009157045 -0.00037514973 -489.68405 0 98800 -489.68405 -489.68405 1.4684545e-05 0.00018650764 0.00027509653 -0.00041755053 -489.68405 0 98900 -489.68405 -489.68405 -1.0219162e-09 -6.0418852e-09 -1.3884971e-08 1.6861107e-08 -489.68405 0 98901 -489.68405 -489.68405 -1.9110548e-07 -1.9148103e-07 -1.4077819e-07 -2.4105722e-07 -489.68405 0 Loop time of 29.5189 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.681722707 -489.68405195 -489.68405195 Force two-norm initial, final = 1.03174 2.69481e-10 Force max component initial, final = 0.933705 1.91295e-10 Final line search alpha, max atom move = 1 1.91295e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.343 | 26.343 | 26.343 | 0.0 | 89.24 Neigh | 1.3113 | 1.3113 | 1.3113 | 0.0 | 4.44 Comm | 0.5618 | 0.5618 | 0.5618 | 0.0 | 1.90 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.08 Other | | 1.28 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98901 -489.61278 -489.61278 162.1283 -282.37999 -37.733988 806.49889 -489.61278 0 99000 -489.61387 -489.61387 -2.2105833 0.35341952 -9.7938879 2.8087183 -489.61387 0 99100 -489.61388 -489.61388 0.79326889 1.6438302 1.5810575 -0.84508102 -489.61388 0 99200 -489.61388 -489.61388 -1.0540762 -1.6517145 -0.68974116 -0.82077293 -489.61388 0 99300 -489.61388 -489.61388 -0.02458049 -0.014544021 0.023622041 -0.082819492 -489.61388 0 99400 -489.61388 -489.61388 -0.011976408 0.012812288 -0.012559417 -0.036182095 -489.61388 0 99500 -489.61388 -489.61388 -0.0011826352 0.0004250943 -0.0014121835 -0.0025608164 -489.61388 0 99600 -489.61388 -489.61388 1.9792708e-05 3.3966577e-05 1.0509923e-05 1.4901625e-05 -489.61388 0 99700 -489.61388 -489.61388 -1.4206145e-08 -1.9262464e-08 1.0874497e-08 -3.4230466e-08 -489.61388 0 99800 -489.61388 -489.61388 1.177297e-09 3.3922585e-09 2.9563575e-09 -2.816725e-09 -489.61388 0 99802 -489.61388 -489.61388 -6.0211029e-09 -4.5486381e-09 -1.2289202e-08 -1.225469e-09 -489.61388 0 Loop time of 30.5908 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.612775113 -489.613875866 -489.613875866 Force two-norm initial, final = 0.707863 1.06293e-11 Force max component initial, final = 0.64016 9.75546e-12 Final line search alpha, max atom move = 1 9.75546e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.809 | 27.809 | 27.809 | 0.0 | 90.90 Neigh | 0.64339 | 0.64339 | 0.64339 | 0.0 | 2.10 Comm | 0.57954 | 0.57954 | 0.57954 | 0.0 | 1.89 Output | 0.021089 | 0.021089 | 0.021089 | 0.0 | 0.07 Modify | 0.022493 | 0.022493 | 0.022493 | 0.0 | 0.07 Other | | 1.516 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99802 -489.57661 -489.57661 85.52304 -148.1198 -19.04665 423.73557 -489.57661 0 99900 -489.57693 -489.57693 -8.926014 -12.939223 -7.0842812 -6.7545378 -489.57693 0 100000 -489.57693 -489.57693 0.019442537 -0.89433636 -0.13338358 1.0860476 -489.57693 0 100100 -489.57693 -489.57693 -0.012944438 0.0091812513 -0.038703045 -0.0093115195 -489.57693 0 100200 -489.57693 -489.57693 0.00095482238 0.018653897 -0.0092663606 -0.0065230692 -489.57693 0 100300 -489.57693 -489.57693 -0.0012658294 -0.0032518923 0.00041337526 -0.00095897099 -489.57693 0 100400 -489.57693 -489.57693 -0.00011673063 -7.3230445e-05 -6.4132918e-05 -0.00021282852 -489.57693 0 100478 -489.57693 -489.57693 2.8380245e-06 -1.2112918e-05 1.1321711e-05 9.30528e-06 -489.57693 0 Loop time of 22.9492 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 = -489.576612426 -489.576931296 -489.576931296 Force two-norm initial, final = 0.372477 1.53833e-08 Force max component initial, final = 0.336382 9.61682e-09 Final line search alpha, max atom move = 1 9.61682e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.787 | 20.787 | 20.787 | 0.0 | 90.58 Neigh | 0.67061 | 0.67061 | 0.67061 | 0.0 | 2.92 Comm | 0.35944 | 0.35944 | 0.35944 | 0.0 | 1.57 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.01 Other | | 1.13 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100478 -489.57358 -489.57358 7.6130025 -12.423671 -2.7589119 38.02159 -489.57358 0 100500 -489.5736 -489.5736 2.9585892 5.2653172 11.64754 -8.0370897 -489.5736 0 100600 -489.5736 -489.5736 1.3676889 1.1020477 0.95223378 2.0487853 -489.5736 0 100700 -489.57361 -489.57361 0.88067362 0.84271249 1.2101572 0.58915115 -489.57361 0 100800 -489.57361 -489.57361 -0.14926562 -0.18948365 -0.012350188 -0.24596302 -489.57361 0 100900 -489.57361 -489.57361 0.09260774 -0.13605281 0.069284818 0.34459121 -489.57361 0 101000 -489.57361 -489.57361 0.01661949 0.032891909 0.0015609215 0.01540564 -489.57361 0 101100 -489.57361 -489.57361 0.00078112253 0.0013480421 0.00011449908 0.00088082642 -489.57361 0 101200 -489.57361 -489.57361 9.035997e-06 0.00014154323 -6.3936617e-05 -5.0498622e-05 -489.57361 0 101300 -489.57361 -489.57361 -1.5901303e-08 1.2302479e-07 -1.1290785e-07 -5.7820858e-08 -489.57361 0 101379 -489.57361 -489.57361 7.6819609e-09 2.3460987e-08 1.9651702e-09 -2.3802743e-09 -489.57361 0 Loop time of 29.9265 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.573582686 -489.5736051 -489.5736051 Force two-norm initial, final = 0.0425649 2.16656e-11 Force max component initial, final = 0.0301854 1.86259e-11 Final line search alpha, max atom move = 1 1.86259e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.646 | 27.646 | 27.646 | 0.0 | 92.38 Neigh | 0.11359 | 0.11359 | 0.11359 | 0.0 | 0.38 Comm | 0.60653 | 0.60653 | 0.60653 | 0.0 | 2.03 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.0021956 | 0.0021956 | 0.0021956 | 0.0 | 0.01 Other | | 1.557 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101379 -489.60371 -489.60371 -66.048577 127.27866 14.274566 -339.69896 -489.60371 0 101400 -489.60389 -489.60389 26.42286 31.929465 28.818328 18.520786 -489.60389 0 101500 -489.60393 -489.60393 6.788742 9.0173967 3.3785652 7.970264 -489.60393 0 101600 -489.60393 -489.60393 2.0621465 3.8480411 1.3448542 0.99354433 -489.60393 0 101700 -489.60393 -489.60393 0.83487518 1.4903717 0.02331905 0.99093481 -489.60393 0 101800 -489.60393 -489.60393 -0.14086756 -0.23020167 -0.03690135 -0.15549967 -489.60393 0 101900 -489.60393 -489.60393 -0.010953064 -0.0062823349 -0.013251245 -0.013325611 -489.60393 0 102000 -489.60393 -489.60393 0.00073697888 0.00015001201 0.0014831002 0.00057782442 -489.60393 0 102100 -489.60393 -489.60393 2.1954161e-05 1.8223281e-05 1.8884304e-05 2.8754897e-05 -489.60393 0 102121 -489.60393 -489.60393 2.7347186e-06 1.6744414e-05 -1.1708339e-05 3.1680812e-06 -489.60393 0 Loop time of 25.0996 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.603712353 -489.603929998 -489.603929998 Force two-norm initial, final = 0.301314 1.68541e-08 Force max component initial, final = 0.269689 1.32924e-08 Final line search alpha, max atom move = 1 1.32924e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.561 | 22.561 | 22.561 | 0.0 | 89.88 Neigh | 0.4155 | 0.4155 | 0.4155 | 0.0 | 1.66 Comm | 0.69246 | 0.69246 | 0.69246 | 0.0 | 2.76 Output | 0.020863 | 0.020863 | 0.020863 | 0.0 | 0.08 Modify | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 0.01 Other | | 1.408 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70958 ave 70958 max 70958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70958 Ave neighs/atom = 611.707 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 : 102121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102121 -489.66671 -489.66671 -145.17309 251.84703 29.412634 -716.77892 -489.66671 0 102200 -489.66759 -489.66759 39.557217 1.5638033 60.214392 56.893456 -489.66759 0 102300 -489.6676 -489.6676 -0.52860919 -0.11981183 1.5739429 -3.0399586 -489.6676 0 102400 -489.66761 -489.66761 -0.66891587 -1.5646411 -0.0014780844 -0.44062841 -489.66761 0 102500 -489.66761 -489.66761 0.10364528 -0.51249382 -0.17033834 0.99376801 -489.66761 0 102600 -489.66761 -489.66761 0.0045441584 -0.0059740613 0.0060847003 0.013521836 -489.66761 0 102700 -489.66761 -489.66761 0.00015331907 7.3366293e-05 5.6741139e-05 0.00032984977 -489.66761 0 102800 -489.66761 -489.66761 5.3824542e-05 6.274705e-05 7.6277085e-05 2.2449492e-05 -489.66761 0 102900 -489.66761 -489.66761 -1.4754892e-07 -1.7311313e-07 -1.8798565e-07 -8.1547993e-08 -489.66761 0 103000 -489.66761 -489.66761 -2.1271318e-09 9.870029e-10 -7.1760717e-09 -1.9232663e-10 -489.66761 0 103035 -489.66761 -489.66761 2.0924418e-09 -1.5816602e-09 1.2226909e-09 6.6362946e-09 -489.66761 0 Loop time of 31.2315 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.666711981 -489.667605863 -489.667605863 Force two-norm initial, final = 0.628953 9.25433e-12 Force max component initial, final = 0.569025 5.2685e-12 Final line search alpha, max atom move = 1 5.2685e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.399 | 28.399 | 28.399 | 0.0 | 90.93 Neigh | 0.86332 | 0.86332 | 0.86332 | 0.0 | 2.76 Comm | 0.54712 | 0.54712 | 0.54712 | 0.0 | 1.75 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.018434 | 0.018434 | 0.018434 | 0.0 | 0.06 Other | | 1.403 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103035 -489.76184 -489.76184 -214.49667 373.07846 49.126861 -1065.6953 -489.76184 0 103100 -489.76375 -489.76375 -77.222135 -114.7105 -101.2537 -15.702212 -489.76375 0 103200 -489.76384 -489.76384 -3.5506842 1.8514748 -9.590734 -2.9127932 -489.76384 0 103300 -489.76384 -489.76384 -0.082703109 -1.2253803 1.2758597 -0.29858881 -489.76384 0 103400 -489.76384 -489.76384 -0.23313936 0.41793542 -1.4486759 0.3313224 -489.76384 0 103500 -489.76384 -489.76384 0.15530576 0.31257968 0.18529066 -0.031953065 -489.76384 0 103600 -489.76384 -489.76384 0.10245834 0.10536084 0.17104351 0.030970661 -489.76384 0 103700 -489.76384 -489.76384 -0.0021569889 -0.0058287316 0.0089411356 -0.0095833707 -489.76384 0 103800 -489.76384 -489.76384 -1.3485952e-06 -1.6116373e-06 -2.8142417e-06 3.800934e-07 -489.76384 0 103900 -489.76384 -489.76384 -3.3125597e-08 -2.2635988e-08 -5.4306911e-08 -2.2433893e-08 -489.76384 0 103967 -489.76384 -489.76384 2.8606513e-10 -1.347954e-08 -2.3963141e-09 1.6734049e-08 -489.76384 0 Loop time of 32.0319 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.761842609 -489.763842006 -489.763842006 Force two-norm initial, final = 0.934974 2.80213e-11 Force max component initial, final = 0.845923 1.32838e-11 Final line search alpha, max atom move = 1 1.32838e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.546 | 28.546 | 28.546 | 0.0 | 89.12 Neigh | 1.3419 | 1.3419 | 1.3419 | 0.0 | 4.19 Comm | 0.66993 | 0.66993 | 0.66993 | 0.0 | 2.09 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.02266 | 0.02266 | 0.02266 | 0.0 | 0.07 Other | | 1.451 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 Neighbor list builds = 102 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 : 103967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103967 -489.88792 -489.88792 -280.42514 476.40755 73.300861 -1390.9838 -489.88792 0 104000 -489.891 -489.891 -35.464728 -77.56442 74.965481 -103.79524 -489.891 0 104100 -489.89137 -489.89137 1.6879835 -8.4432328 8.0222536 5.4849297 -489.89137 0 104200 -489.89138 -489.89138 1.6968957 -0.71405503 1.6979464 4.1067956 -489.89138 0 104300 -489.89138 -489.89138 0.42830906 0.67095851 0.088925931 0.52504275 -489.89138 0 104400 -489.89138 -489.89138 -0.026531581 0.1135546 -0.17108327 -0.02206607 -489.89138 0 104500 -489.89138 -489.89138 1.6975235e-05 -0.00019165105 0.00015611552 8.6461229e-05 -489.89138 0 104550 -489.89138 -489.89138 1.5320757e-05 2.4558869e-05 8.1925314e-06 1.3210872e-05 -489.89138 0 Loop time of 20.4698 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.887921747 -489.891384071 -489.891384071 Force two-norm initial, final = 1.21827 6.82159e-08 Force max component initial, final = 1.10394 1.94842e-08 Final line search alpha, max atom move = 1 1.94842e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.92 | 17.92 | 17.92 | 0.0 | 87.54 Neigh | 1.0661 | 1.0661 | 1.0661 | 0.0 | 5.21 Comm | 0.47792 | 0.47792 | 0.47792 | 0.0 | 2.33 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.01 Other | | 1.004 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71022 ave 71022 max 71022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71022 Ave neighs/atom = 612.259 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104550 -490.04301 -490.04301 -342.97239 558.19927 99.233743 -1686.3502 -490.04301 0 104600 -490.04785 -490.04785 -15.374695 -74.999746 89.289774 -60.414113 -490.04785 0 104700 -490.04819 -490.04819 0.46515705 8.0414542 -4.2487434 -2.3972397 -490.04819 0 104800 -490.04819 -490.04819 -2.708626 -2.3977552 -3.770124 -1.9579989 -490.04819 0 104900 -490.04819 -490.04819 -0.033834291 0.75012255 -1.5026104 0.65098496 -490.04819 0 105000 -490.04819 -490.04819 -0.55604026 -0.29082119 -0.25129559 -1.126004 -490.04819 0 105100 -490.04819 -490.04819 -0.087801472 -0.19857013 0.064660264 -0.12949455 -490.04819 0 105200 -490.04819 -490.04819 -0.13187255 -0.19984426 -0.053026611 -0.14274677 -490.04819 0 105276 -490.04819 -490.04819 -0.016178149 -0.011541038 -0.0082594783 -0.028733932 -490.04819 0 Loop time of 25.1277 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 = energy tolerance Energy initial, next-to-last, final = -490.043007028 -490.048191761 -490.048191761 Force two-norm initial, final = 1.47288 2.56359e-05 Force max component initial, final = 1.33807 2.28018e-05 Final line search alpha, max atom move = 1 2.28018e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.506 | 22.506 | 22.506 | 0.0 | 89.57 Neigh | 1.0835 | 1.0835 | 1.0835 | 0.0 | 4.31 Comm | 0.58201 | 0.58201 | 0.58201 | 0.0 | 2.32 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.0017231 | 0.0017231 | 0.0017231 | 0.0 | 0.01 Other | | 0.9539 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71042 ave 71042 max 71042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71042 Ave neighs/atom = 612.431 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105276 -490.22432 -490.22432 -395.29864 614.86821 136.35376 -1937.1179 -490.22432 0 105300 -490.23029 -490.23029 140.68762 -63.385582 190.26751 295.18094 -490.23029 0 105400 -490.23128 -490.23128 -3.9115702 -0.4525311 -8.1979957 -3.0841839 -490.23128 0 105500 -490.23131 -490.23131 1.7766944 1.0675228 0.78157581 3.4809845 -490.23131 0 105600 -490.23132 -490.23132 0.50727023 -0.68633583 0.94998835 1.2581582 -490.23132 0 105700 -490.23132 -490.23132 0.58084436 0.91374204 -0.070957921 0.89974895 -490.23132 0 105800 -490.23132 -490.23132 -0.0023703985 -0.0069245816 0.0023739573 -0.0025605712 -490.23132 0 105900 -490.23132 -490.23132 -5.0918375e-05 -1.0578078e-05 -0.00013219197 -9.9850768e-06 -490.23132 0 106000 -490.23132 -490.23132 -1.3919496e-06 0.00012555161 -0.00011793189 -1.1795571e-05 -490.23132 0 106100 -490.23132 -490.23132 -9.9992501e-09 -4.8771626e-09 -1.4872422e-09 -2.3633346e-08 -490.23132 0 106130 -490.23132 -490.23132 5.0186836e-08 4.3414219e-08 3.4050423e-08 7.3095866e-08 -490.23132 0 Loop time of 29.4886 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.224316289 -490.231316304 -490.231316304 Force two-norm initial, final = 1.68724 7.32405e-11 Force max component initial, final = 1.53664 5.79918e-11 Final line search alpha, max atom move = 1 5.79918e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.29 | 26.29 | 26.29 | 0.0 | 89.15 Neigh | 1.0825 | 1.0825 | 1.0825 | 0.0 | 3.67 Comm | 0.70687 | 0.70687 | 0.70687 | 0.0 | 2.40 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0020466 | 0.0020466 | 0.0020466 | 0.0 | 0.01 Other | | 1.406 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71110 ave 71110 max 71110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71110 Ave neighs/atom = 613.017 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106130 -490.42774 -490.42774 -436.14354 634.24596 183.3318 -2126.0084 -490.42774 0 106200 -490.43613 -490.43613 74.736192 169.57964 4.1128561 50.516083 -490.43613 0 106300 -490.43641 -490.43641 0.87784654 6.0409723 1.9219975 -5.3294301 -490.43641 0 106400 -490.43642 -490.43642 -0.759166 -2.8070314 -1.7418914 2.2714248 -490.43642 0 106500 -490.43643 -490.43643 -0.49255171 -0.89036339 -0.31493269 -0.27235905 -490.43643 0 106600 -490.43643 -490.43643 -0.014564654 -0.090369863 -0.020898622 0.067574524 -490.43643 0 106700 -490.43643 -490.43643 -0.00015918452 0.00021556816 7.4367093e-05 -0.0007674888 -490.43643 0 106800 -490.43643 -490.43643 0.00020260449 0.00022559429 -7.7368423e-06 0.00038995602 -490.43643 0 106900 -490.43643 -490.43643 -1.4773272e-06 -2.4793214e-06 -4.2539939e-07 -1.5272609e-06 -490.43643 0 107000 -490.43643 -490.43643 3.1125416e-09 8.4465094e-09 1.6704658e-08 -1.5813542e-08 -490.43643 0 107022 -490.43643 -490.43643 2.8341886e-09 5.8390685e-09 8.045694e-09 -5.3821968e-09 -490.43643 0 Loop time of 30.844 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.42773668 -490.436426141 -490.436426141 Force two-norm initial, final = 1.84576 1.04825e-11 Force max component initial, final = 1.68598 6.37878e-12 Final line search alpha, max atom move = 1 6.37878e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.578 | 27.578 | 27.578 | 0.0 | 89.41 Neigh | 1.1524 | 1.1524 | 1.1524 | 0.0 | 3.74 Comm | 0.53628 | 0.53628 | 0.53628 | 0.0 | 1.74 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.01 Other | | 1.575 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 103 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107022 -490.64752 -490.64752 -461.68657 621.3226 238.95154 -2245.3339 -490.64752 0 107100 -490.65736 -490.65736 -11.707207 25.468626 -30.43566 -30.154587 -490.65736 0 107200 -490.65751 -490.65751 -2.0034355 4.5157508 -7.5460832 -2.9799741 -490.65751 0 107300 -490.65751 -490.65751 0.38691046 4.4783181 -1.7766869 -1.5408999 -490.65751 0 107400 -490.65751 -490.65751 -0.15545292 -0.19477308 -0.32364113 0.052055453 -490.65751 0 107500 -490.65751 -490.65751 0.34492285 0.22084398 0.42917429 0.38475029 -490.65751 0 107600 -490.65751 -490.65751 0.0038080413 0.0020269606 0.002034555 0.0073626082 -490.65751 0 107700 -490.65751 -490.65751 -0.00033343324 -0.0014467988 -0.001867862 0.0023143611 -490.65751 0 107800 -490.65751 -490.65751 1.1249342e-07 1.2104034e-07 1.1459093e-07 1.0184898e-07 -490.65751 0 107900 -490.65751 -490.65751 -1.1054258e-08 -1.8973649e-08 6.9159779e-09 -2.1105104e-08 -490.65751 0 107973 -490.65751 -490.65751 -2.3714635e-09 5.8135843e-10 -1.1646785e-09 -6.5310705e-09 -490.65751 0 Loop time of 32.395 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.647515472 -490.657514344 -490.657514344 Force two-norm initial, final = 1.94367 5.9392e-12 Force max component initial, final = 1.78004 5.17864e-12 Final line search alpha, max atom move = 1 5.17864e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.567 | 29.567 | 29.567 | 0.0 | 91.27 Neigh | 0.80019 | 0.80019 | 0.80019 | 0.0 | 2.47 Comm | 0.74203 | 0.74203 | 0.74203 | 0.0 | 2.29 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.00 Modify | 0.0022242 | 0.0022242 | 0.0022242 | 0.0 | 0.01 Other | | 1.284 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 77 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107973 -490.87589 -490.87589 -470.72647 562.26449 307.45815 -2281.902 -490.87589 0 108000 -490.88562 -490.88562 136.59809 146.22503 220.05316 43.516088 -490.88562 0 108100 -490.88655 -490.88655 2.5856757 14.829545 -0.46514709 -6.6073705 -490.88655 0 108200 -490.88655 -490.88655 -4.4149298 -5.756881 -3.9636978 -3.5242106 -490.88655 0 108300 -490.88655 -490.88655 -0.010748749 -0.095624954 0.049207528 0.014171178 -490.88655 0 108400 -490.88655 -490.88655 -0.0074321405 -0.002318375 -0.0044356965 -0.01554235 -490.88655 0 108500 -490.88655 -490.88655 -0.00054442156 -0.0014283774 -0.0014430425 0.0012381552 -490.88655 0 108600 -490.88655 -490.88655 -1.4150336e-07 -6.2136346e-07 -1.3201676e-08 2.1005505e-07 -490.88655 0 108700 -490.88655 -490.88655 -1.0938223e-07 -2.7811502e-07 -1.6213146e-07 1.1209978e-07 -490.88655 0 108800 -490.88655 -490.88655 -2.4975968e-08 -5.6124381e-08 -2.7930227e-08 9.1267033e-09 -490.88655 0 108808 -490.88655 -490.88655 -3.4568622e-08 -3.105509e-08 5.0421983e-09 -7.7692974e-08 -490.88655 0 Loop time of 28.7207 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.875891544 -490.886552879 -490.886552879 Force two-norm initial, final = 1.9692 6.81123e-11 Force max component initial, final = 1.80842 6.15858e-11 Final line search alpha, max atom move = 1 6.15858e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.892 | 25.892 | 25.892 | 0.0 | 90.15 Neigh | 0.93915 | 0.93915 | 0.93915 | 0.0 | 3.27 Comm | 0.68341 | 0.68341 | 0.68341 | 0.0 | 2.38 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0020103 | 0.0020103 | 0.0020103 | 0.0 | 0.01 Other | | 1.203 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108808 -491.10306 -491.10306 -462.13307 452.04689 386.88924 -2225.3353 -491.10306 0 108900 -491.11343 -491.11343 -17.736806 -2.0380038 -13.421119 -37.751295 -491.11343 0 109000 -491.11348 -491.11348 -2.6216424 1.3685311 -3.6609866 -5.5724718 -491.11348 0 109100 -491.11349 -491.11349 -1.0121726 -1.3323335 1.1539905 -2.8581749 -491.11349 0 109200 -491.11349 -491.11349 0.12224223 0.076408268 0.1423927 0.14792573 -491.11349 0 109300 -491.11349 -491.11349 -0.0016204395 -0.0022627228 0.0007593146 -0.0033579103 -491.11349 0 109400 -491.11349 -491.11349 2.1686647e-05 2.0123421e-05 1.9443246e-05 2.5493274e-05 -491.11349 0 109500 -491.11349 -491.11349 -1.1457898e-07 4.6971394e-08 -9.7664068e-07 5.8593235e-07 -491.11349 0 109600 -491.11349 -491.11349 5.3582045e-09 -2.8023554e-09 -1.1037483e-08 2.9914452e-08 -491.11349 0 109678 -491.11349 -491.11349 6.6621049e-09 4.9736016e-09 5.5813159e-09 9.4313971e-09 -491.11349 0 Loop time of 29.8385 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 = -491.103063062 -491.113486275 -491.113486275 Force two-norm initial, final = 1.91556 1.22068e-11 Force max component initial, final = 1.76301 7.4738e-12 Final line search alpha, max atom move = 1 7.4738e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.853 | 26.853 | 26.853 | 0.0 | 89.99 Neigh | 1.1424 | 1.1424 | 1.1424 | 0.0 | 3.83 Comm | 0.5112 | 0.5112 | 0.5112 | 0.0 | 1.71 Output | 0.020826 | 0.020826 | 0.020826 | 0.0 | 0.07 Modify | 0.02244 | 0.02244 | 0.02244 | 0.0 | 0.08 Other | | 1.289 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109678 -491.31741 -491.31741 -433.34836 279.29334 477.79302 -2057.1314 -491.31741 0 109700 -491.32528 -491.32528 23.799456 286.30921 -65.329178 -149.58166 -491.32528 0 109800 -491.32649 -491.32649 -78.875443 -73.897645 -116.67476 -46.053923 -491.32649 0 109900 -491.3266 -491.3266 -7.4026871 -9.5348605 -3.1695169 -9.503684 -491.3266 0 110000 -491.3266 -491.3266 -5.5159527 -6.5725397 -1.758909 -8.2164092 -491.3266 0 110100 -491.3266 -491.3266 0.039789808 0.029392728 -0.05545407 0.14543077 -491.3266 0 110200 -491.3266 -491.3266 -0.048054412 -0.043491762 0.0077473802 -0.10841886 -491.3266 0 110300 -491.3266 -491.3266 0.0038581865 0.0048598649 -0.003955218 0.010669913 -491.3266 0 110400 -491.3266 -491.3266 3.3340143e-06 1.3672031e-06 4.5777391e-06 4.0571008e-06 -491.3266 0 110500 -491.3266 -491.3266 -2.973137e-08 -1.721247e-08 1.8880219e-08 -9.0861858e-08 -491.3266 0 110600 -491.3266 -491.3266 -3.5829576e-08 -3.8747205e-08 -4.4287116e-08 -2.4454406e-08 -491.3266 0 110635 -491.3266 -491.3266 -1.7967015e-08 -2.847111e-08 -2.4299324e-09 -2.3000003e-08 -491.3266 0 Loop time of 34.5288 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.317412995 -491.326604559 -491.326604559 Force two-norm initial, final = 1.77299 3.26803e-11 Force max component initial, final = 1.62925 2.2539e-11 Final line search alpha, max atom move = 1 2.2539e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.964 | 29.964 | 29.964 | 0.0 | 86.78 Neigh | 2.2544 | 2.2544 | 2.2544 | 0.0 | 6.53 Comm | 0.70804 | 0.70804 | 0.70804 | 0.0 | 2.05 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.0022595 | 0.0022595 | 0.0022595 | 0.0 | 0.01 Other | | 1.6 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 233 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110635 -491.50648 -491.50648 -377.75921 70.324232 576.90091 -1780.5028 -491.50648 0 110700 -491.51338 -491.51338 19.086779 12.253555 18.550963 26.455818 -491.51338 0 110800 -491.51358 -491.51358 0.99089464 -9.0985415 9.8393923 2.2318331 -491.51358 0 110900 -491.51358 -491.51358 -0.12261681 -0.72601255 0.60308391 -0.24492179 -491.51358 0 111000 -491.51358 -491.51358 -0.0064110337 0.0043354151 -0.0025812138 -0.020987303 -491.51358 0 111100 -491.51358 -491.51358 0.019015949 0.025805312 0.0086365143 0.022606021 -491.51358 0 111200 -491.51358 -491.51358 5.6222946e-06 8.8481671e-05 7.7859588e-05 -0.00014947438 -491.51358 0 111300 -491.51358 -491.51358 3.0794855e-07 -5.4181396e-07 -5.1005256e-07 1.9757122e-06 -491.51358 0 111400 -491.51358 -491.51358 -2.9049724e-07 -1.3807089e-07 -3.1196735e-07 -4.2145348e-07 -491.51358 0 111450 -491.51358 -491.51358 -1.1006709e-08 -3.2325436e-08 4.1280661e-09 -4.8227565e-09 -491.51358 0 Loop time of 28.0904 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 = -491.506483506 -491.513584367 -491.513584367 Force two-norm initial, final = 1.55801 2.69262e-11 Force max component initial, final = 1.40976 2.55864e-11 Final line search alpha, max atom move = 1 2.55864e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.567 | 25.567 | 25.567 | 0.0 | 91.02 Neigh | 0.81165 | 0.81165 | 0.81165 | 0.0 | 2.89 Comm | 0.4076 | 0.4076 | 0.4076 | 0.0 | 1.45 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.059099 | 0.059099 | 0.059099 | 0.0 | 0.21 Other | | 1.244 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 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 : 111450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111450 -491.65864 -491.65864 -304.86543 -172.55565 676.26239 -1418.303 -491.65864 0 111500 -491.66291 -491.66291 -77.566207 -12.544799 24.139503 -244.29333 -491.66291 0 111600 -491.66325 -491.66325 -3.7645401 -7.1274614 43.150689 -47.316848 -491.66325 0 111700 -491.66327 -491.66327 -0.70787445 1.4850141 -4.5874422 0.97880481 -491.66327 0 111800 -491.66327 -491.66327 -0.16766263 -0.9855255 0.80902175 -0.32648412 -491.66327 0 111900 -491.66327 -491.66327 0.0008372258 0.0014081493 0.0030207895 -0.0019172613 -491.66327 0 112000 -491.66327 -491.66327 0.00024762509 -0.00024644926 0.0009673791 2.1945427e-05 -491.66327 0 112100 -491.66327 -491.66327 6.2886941e-05 2.2795124e-06 0.00024634103 -5.9959717e-05 -491.66327 0 112200 -491.66327 -491.66327 6.8892423e-07 5.8244579e-07 7.1747146e-07 7.6685543e-07 -491.66327 0 112300 -491.66327 -491.66327 5.3714664e-09 2.3858734e-08 -4.8009799e-09 -2.943355e-09 -491.66327 0 112331 -491.66327 -491.66327 1.2301566e-08 7.0539578e-09 1.1113532e-08 1.8737207e-08 -491.66327 0 Loop time of 30.4578 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.658639717 -491.663274262 -491.663274262 Force two-norm initial, final = 1.3088 2.0492e-11 Force max component initial, final = 1.12272 1.48352e-11 Final line search alpha, max atom move = 1 1.48352e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.463 | 27.463 | 27.463 | 0.0 | 90.17 Neigh | 0.96192 | 0.96192 | 0.96192 | 0.0 | 3.16 Comm | 0.68962 | 0.68962 | 0.68962 | 0.0 | 2.26 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.0020993 | 0.0020993 | 0.0020993 | 0.0 | 0.01 Other | | 1.34 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 100 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 : 112331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112331 -491.76547 -491.76547 -215.92063 -423.93554 765.16251 -988.98885 -491.76547 0 112400 -491.76775 -491.76775 -32.128782 -35.523885 4.3007889 -65.163249 -491.76775 0 112500 -491.76783 -491.76783 -1.6131708 -0.852939 -0.16349946 -3.8230739 -491.76783 0 112600 -491.76784 -491.76784 -1.0274887 -0.58373131 -1.384078 -1.1146569 -491.76784 0 112700 -491.76784 -491.76784 0.40514971 0.36914694 1.5516641 -0.70536194 -491.76784 0 112800 -491.76784 -491.76784 0.0077293456 0.03489891 -0.013134506 0.0014236326 -491.76784 0 112873 -491.76784 -491.76784 -0.002085407 -0.0026490897 -0.0026058698 -0.0010012616 -491.76784 0 Loop time of 19.0861 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.765466543 -491.767835546 -491.767835546 Force two-norm initial, final = 1.07933 3.85603e-06 Force max component initial, final = 0.782735 2.09667e-06 Final line search alpha, max atom move = 1 2.09667e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.812 | 16.812 | 16.812 | 0.0 | 88.08 Neigh | 0.9803 | 0.9803 | 0.9803 | 0.0 | 5.14 Comm | 0.40741 | 0.40741 | 0.40741 | 0.0 | 2.13 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.01 Other | | 0.885 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112873 -491.8236 -491.8236 -124.22301 -663.29321 830.83854 -540.21435 -491.8236 0 112900 -491.8244 -491.8244 -12.863024 -27.955562 0.68648589 -11.319996 -491.8244 0 113000 -491.82447 -491.82447 -2.3968814 -10.393894 2.4857038 0.71754557 -491.82447 0 113100 -491.82447 -491.82447 -0.098016651 -1.0536509 -0.19676107 0.95636197 -491.82447 0 113200 -491.82447 -491.82447 -0.61849858 -0.25220521 -0.86429727 -0.73899325 -491.82447 0 113300 -491.82447 -491.82447 -0.013594145 0.019405257 -0.024062575 -0.036125118 -491.82447 0 113400 -491.82447 -491.82447 -0.00053491987 0.0018251693 -0.00029901236 -0.0031309166 -491.82447 0 113500 -491.82447 -491.82447 -0.00019184866 -0.00012394402 -0.0013004677 0.00084886573 -491.82447 0 113600 -491.82447 -491.82447 -9.7088148e-07 -6.4534737e-06 -7.5857871e-07 4.299408e-06 -491.82447 0 113700 -491.82447 -491.82447 1.6996449e-08 8.4003771e-08 -2.2470123e-08 -1.05443e-08 -491.82447 0 113781 -491.82447 -491.82447 -1.0480392e-08 -1.3275473e-08 -2.2747783e-09 -1.5890925e-08 -491.82447 0 Loop time of 30.9843 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.823596972 -491.824470262 -491.824470262 Force two-norm initial, final = 0.955511 1.6753e-11 Force max component initial, final = 0.657486 1.25763e-11 Final line search alpha, max atom move = 1 1.25763e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.108 | 28.108 | 28.108 | 0.0 | 90.72 Neigh | 0.76515 | 0.76515 | 0.76515 | 0.0 | 2.47 Comm | 0.59438 | 0.59438 | 0.59438 | 0.0 | 1.92 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0021107 | 0.0021107 | 0.0021107 | 0.0 | 0.01 Other | | 1.514 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113781 -491.83583 -491.83583 -28.612379 -839.57744 867.1771 -113.43679 -491.83583 0 113800 -491.83611 -491.83611 6.2698587 21.991874 -4.9649246 1.7826271 -491.83611 0 113900 -491.83612 -491.83612 -0.21199555 0.62239401 -0.50363027 -0.75475038 -491.83612 0 114000 -491.83612 -491.83612 -0.64799399 0.32539731 -3.7623965 1.4930172 -491.83612 0 114100 -491.83612 -491.83612 -0.056929012 -0.16984119 0.016237033 -0.017182877 -491.83612 0 114200 -491.83612 -491.83612 -0.00023156208 0.00083542859 0.001184736 -0.0027148508 -491.83612 0 114300 -491.83612 -491.83612 -1.5670935e-06 -7.4152676e-06 5.5817419e-06 -2.8677548e-06 -491.83612 0 114400 -491.83612 -491.83612 -1.3790808e-08 -2.8842947e-08 -1.256173e-08 3.2253122e-11 -491.83612 0 114441 -491.83612 -491.83612 2.9681198e-09 5.7962728e-09 -5.7026256e-09 8.8107121e-09 -491.83612 0 Loop time of 22.2462 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 = -491.835825866 -491.836121355 -491.836121355 Force two-norm initial, final = 0.960277 1.0113e-11 Force max component initial, final = 0.686196 6.972e-12 Final line search alpha, max atom move = 1 6.972e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.438 | 20.438 | 20.438 | 0.0 | 91.87 Neigh | 0.2896 | 0.2896 | 0.2896 | 0.0 | 1.30 Comm | 0.41558 | 0.41558 | 0.41558 | 0.0 | 1.87 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.10 Other | | 1.081 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114441 -491.80347 -491.80347 78.321451 1.4227046 -83.890528 317.43218 -491.80347 0 114500 -491.80369 -491.80369 18.282721 10.719234 33.169457 10.959471 -491.80369 0 114600 -491.80369 -491.80369 -1.0563365 -1.5542195 0.24250221 -1.8572921 -491.80369 0 114700 -491.80369 -491.80369 -0.049811974 0.65469644 -0.66643548 -0.13769687 -491.80369 0 114800 -491.80369 -491.80369 -0.091282221 -0.79485495 0.27390544 0.24710285 -491.80369 0 114900 -491.80369 -491.80369 -0.00018709773 -0.00017812545 -0.0013599472 0.00097677947 -491.80369 0 115000 -491.80369 -491.80369 0.00012273572 0.00010093008 0.00021080743 5.6469645e-05 -491.80369 0 115100 -491.80369 -491.80369 -3.2698482e-06 -1.0712453e-06 -6.2714481e-07 -8.1111546e-06 -491.80369 0 115200 -491.80369 -491.80369 -1.235766e-08 1.3098538e-08 8.6023125e-08 -1.3619464e-07 -491.80369 0 115300 -491.80369 -491.80369 -3.9145701e-09 -1.4988262e-08 8.6248325e-09 -5.3802809e-09 -491.80369 0 115349 -491.80369 -491.80369 3.1634641e-09 3.5143969e-09 3.698561e-09 2.2774345e-09 -491.80369 0 Loop time of 30.4465 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.803465801 -491.803690221 -491.803690221 Force two-norm initial, final = 0.27345 4.95989e-12 Force max component initial, final = 0.25118 2.92686e-12 Final line search alpha, max atom move = 1 2.92686e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.342 | 28.342 | 28.342 | 0.0 | 93.09 Neigh | 0.24933 | 0.24933 | 0.24933 | 0.0 | 0.82 Comm | 0.49505 | 0.49505 | 0.49505 | 0.0 | 1.63 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0021312 | 0.0021312 | 0.0021312 | 0.0 | 0.01 Other | | 1.358 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 115349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115349 -491.77086 -491.77086 70.210779 -940.22656 832.65375 318.20515 -491.77086 0 115400 -491.77135 -491.77135 -1.3733564 -1.0580675 -0.24110184 -2.8209 -491.77135 0 115500 -491.77135 -491.77135 -0.20134988 -0.30241629 -0.091567679 -0.21006566 -491.77135 0 115600 -491.77135 -491.77135 -0.043877678 -0.089814075 0.069650954 -0.11146991 -491.77135 0 115700 -491.77135 -491.77135 0.0065130701 0.0056130115 0.0051390097 0.0087871891 -491.77135 0 115800 -491.77135 -491.77135 -2.0006133e-05 -3.5885244e-05 -2.6622552e-05 2.4893978e-06 -491.77135 0 115900 -491.77135 -491.77135 8.6950994e-09 1.1529876e-08 1.0645095e-08 3.9103271e-09 -491.77135 0 115904 -491.77135 -491.77135 4.4317676e-09 5.2944884e-09 7.0095685e-09 9.9124607e-10 -491.77135 0 Loop time of 18.8537 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 = -491.77086129 -491.771354201 -491.771354201 Force two-norm initial, final = 1.02911 1.17698e-11 Force max component initial, final = 0.74402 5.54514e-12 Final line search alpha, max atom move = 1 5.54514e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.271 | 17.271 | 17.271 | 0.0 | 91.61 Neigh | 0.30878 | 0.30878 | 0.30878 | 0.0 | 1.64 Comm | 0.36166 | 0.36166 | 0.36166 | 0.0 | 1.92 Output | 0.04115 | 0.04115 | 0.04115 | 0.0 | 0.22 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.01 Other | | 0.8693 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 115904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115904 -491.71281 -491.71281 124.86255 -976.97457 790.57898 560.98325 -491.71281 0 116000 -491.71375 -491.71375 0.87337398 6.4976495 2.0626081 -5.9401356 -491.71375 0 116100 -491.71375 -491.71375 0.19008698 0.20623143 -1.6115792 1.9756087 -491.71375 0 116200 -491.71375 -491.71375 -0.19529719 0.10504128 -0.085269611 -0.60566324 -491.71375 0 116300 -491.71375 -491.71375 -0.033898662 -0.034425193 -0.027921721 -0.03934907 -491.71375 0 116400 -491.71375 -491.71375 -2.9788604e-06 -8.4228376e-05 8.4277109e-05 -8.9853143e-06 -491.71375 0 116500 -491.71375 -491.71375 -1.7136464e-07 -3.7706341e-07 -7.5659012e-08 -6.1371513e-08 -491.71375 0 116600 -491.71375 -491.71375 2.9001245e-08 1.0197448e-08 3.7615783e-08 3.9190503e-08 -491.71375 0 116672 -491.71375 -491.71375 -1.0898796e-10 1.932225e-09 -1.1563691e-09 -1.1028197e-09 -491.71375 0 Loop time of 26.0046 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 = -491.71280837 -491.713749832 -491.713749832 Force two-norm initial, final = 1.09988 2.74956e-12 Force max component initial, final = 0.773129 1.52977e-12 Final line search alpha, max atom move = 1 1.52977e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.61 | 23.61 | 23.61 | 0.0 | 90.79 Neigh | 0.39498 | 0.39498 | 0.39498 | 0.0 | 1.52 Comm | 0.56711 | 0.56711 | 0.56711 | 0.0 | 2.18 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0018291 | 0.0018291 | 0.0018291 | 0.0 | 0.01 Other | | 1.43 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 116672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116672 -491.64142 -491.64142 154.50691 -948.06553 716.74227 694.84398 -491.64142 0 116700 -491.6426 -491.6426 -10.362315 -11.958898 -17.750382 -1.3776639 -491.6426 0 116800 -491.64267 -491.64267 0.10648124 3.2726653 2.52108 -5.4743016 -491.64267 0 116900 -491.64267 -491.64267 0.300852 -2.4430552 -0.036959662 3.3825708 -491.64267 0 117000 -491.64267 -491.64267 0.0069201737 -0.024914391 0.027322769 0.018352143 -491.64267 0 117100 -491.64267 -491.64267 3.1095347e-05 0.00021077717 -0.00015794767 4.0456535e-05 -491.64267 0 117200 -491.64267 -491.64267 2.7362238e-08 4.8998651e-08 2.7765263e-07 -2.4456457e-07 -491.64267 0 117300 -491.64267 -491.64267 3.117876e-08 9.5018799e-08 -2.3693241e-08 2.221072e-08 -491.64267 0 117400 -491.64267 -491.64267 2.5364555e-09 -9.2375048e-10 -1.5686075e-09 1.0101725e-08 -491.64267 0 117450 -491.64267 -491.64267 -7.1546891e-09 -3.7130483e-09 -1.5073203e-08 -2.6778164e-09 -491.64267 0 Loop time of 27.558 on 1 procs for 778 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.641417237 -491.64267079 -491.64267079 Force two-norm initial, final = 1.10573 1.26789e-11 Force max component initial, final = 0.750303 1.19268e-11 Final line search alpha, max atom move = 1 1.19268e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.958 | 24.958 | 24.958 | 0.0 | 90.56 Neigh | 0.54873 | 0.54873 | 0.54873 | 0.0 | 1.99 Comm | 0.53822 | 0.53822 | 0.53822 | 0.0 | 1.95 Output | 0.016778 | 0.016778 | 0.016778 | 0.0 | 0.06 Modify | 0.022268 | 0.022268 | 0.022268 | 0.0 | 0.08 Other | | 1.474 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117450 -491.56775 -491.56775 160.95487 -854.12473 616.99704 719.99229 -491.56775 0 117500 -491.56898 -491.56898 20.429471 0.88682159 42.759155 17.642437 -491.56898 0 117600 -491.56901 -491.56901 0.93878053 -1.5889036 1.2375465 3.1676987 -491.56901 0 117700 -491.56901 -491.56901 -0.61034738 -1.0022918 -3.258741 2.4299907 -491.56901 0 117800 -491.56901 -491.56901 -0.52019191 -0.5914294 0.84433191 -1.8134782 -491.56901 0 117900 -491.56901 -491.56901 -0.074016956 -0.172419 0.012163334 -0.061795199 -491.56901 0 118000 -491.56901 -491.56901 -1.4311624e-05 -0.004046655 0.00533864 -0.0013349199 -491.56901 0 118100 -491.56901 -491.56901 0.00031125318 0.00053204128 -0.00036771548 0.00076943374 -491.56901 0 118200 -491.56901 -491.56901 -2.5518656e-07 -5.5454233e-07 1.214978e-07 -3.3251515e-07 -491.56901 0 118300 -491.56901 -491.56901 -8.835246e-09 -6.9435843e-09 -5.7884847e-09 -1.3773669e-08 -491.56901 0 118333 -491.56901 -491.56901 5.5468874e-09 7.4592966e-09 9.4923156e-09 -3.109499e-10 -491.56901 0 Loop time of 33.2716 on 1 procs for 883 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.567747361 -491.569012122 -491.569012122 Force two-norm initial, final = 1.02873 1.79813e-11 Force max component initial, final = 0.676016 7.51191e-12 Final line search alpha, max atom move = 1 7.51191e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.425 | 30.425 | 30.425 | 0.0 | 91.44 Neigh | 0.4399 | 0.4399 | 0.4399 | 0.0 | 1.32 Comm | 0.55732 | 0.55732 | 0.55732 | 0.0 | 1.68 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0022004 | 0.0022004 | 0.0022004 | 0.0 | 0.01 Other | | 1.847 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118333 -491.50089 -491.50089 146.16207 -716.25459 497.1196 657.6212 -491.50089 0 118400 -491.50189 -491.50189 8.1761231 8.001389 12.744693 3.7822871 -491.50189 0 118500 -491.50191 -491.50191 -0.53829985 0.47377417 -0.6373567 -1.451317 -491.50191 0 118600 -491.50191 -491.50191 -0.24831152 -0.41716858 -0.8766588 0.54889282 -491.50191 0 118700 -491.50191 -491.50191 -0.13225627 -0.57520967 0.17840033 4.0530477e-05 -491.50191 0 118800 -491.50191 -491.50191 -0.020154541 -0.0053997069 -0.012463142 -0.042600774 -491.50191 0 118809 -491.50191 -491.50191 0.020672974 0.086199775 -0.042622104 0.018441252 -491.50191 0 Loop time of 17.5982 on 1 procs for 476 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.500889422 -491.501908315 -491.501908315 Force two-norm initial, final = 0.882459 7.90812e-05 Force max component initial, final = 0.566947 6.82541e-05 Final line search alpha, max atom move = 1 6.82541e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.904 | 15.904 | 15.904 | 0.0 | 90.37 Neigh | 0.53082 | 0.53082 | 0.53082 | 0.0 | 3.02 Comm | 0.32409 | 0.32409 | 0.32409 | 0.0 | 1.84 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.01 Other | | 0.838 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 118809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118809 -491.44779 -491.44779 114.83444 -542.65765 364.22302 522.93794 -491.44779 0 118900 -491.44842 -491.44842 -2.8441337 17.889545 -13.783031 -12.638916 -491.44842 0 119000 -491.44842 -491.44842 0.32255477 -0.13992827 1.0228129 0.084779663 -491.44842 0 119100 -491.44842 -491.44842 0.036266145 0.08278177 -0.011359722 0.037376387 -491.44842 0 119200 -491.44842 -491.44842 0.0063398845 0.0041810232 0.0076204735 0.0072181567 -491.44842 0 119300 -491.44842 -491.44842 3.9982669e-06 -5.9122152e-05 4.6366091e-06 6.6480343e-05 -491.44842 0 119380 -491.44842 -491.44842 2.1360674e-07 1.8156843e-07 1.9841115e-07 2.6084065e-07 -491.44842 0 Loop time of 20.8783 on 1 procs for 571 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.447788128 -491.448423222 -491.448423222 Force two-norm initial, final = 0.677511 3.49756e-10 Force max component initial, final = 0.429573 2.0647e-10 Final line search alpha, max atom move = 1 2.0647e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.849 | 18.849 | 18.849 | 0.0 | 90.28 Neigh | 0.65305 | 0.65305 | 0.65305 | 0.0 | 3.13 Comm | 0.40815 | 0.40815 | 0.40815 | 0.0 | 1.95 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.021924 | 0.021924 | 0.021924 | 0.0 | 0.11 Other | | 0.946 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 119380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119380 -491.41323 -491.41323 75.559444 -340.66116 227.59151 339.74799 -491.41323 0 119400 -491.41346 -491.41346 -27.079177 -42.198822 -87.256878 48.218169 -491.41346 0 119500 -491.4135 -491.4135 0.48044676 -0.30693882 3.263505 -1.5152259 -491.4135 0 119600 -491.4135 -491.4135 -0.18501307 1.0127958 -0.33242043 -1.2354146 -491.4135 0 119700 -491.4135 -491.4135 -0.0074480481 -0.14398909 0.17987726 -0.058232308 -491.4135 0 119800 -491.4135 -491.4135 0.00033849379 0.0041687166 0.0045920084 -0.0077452436 -491.4135 0 119900 -491.4135 -491.4135 7.4866981e-05 6.4098629e-05 -0.00043708332 0.00059758563 -491.4135 0 120000 -491.4135 -491.4135 -3.5845584e-07 1.9988307e-06 1.4859474e-07 -3.222793e-06 -491.4135 0 120100 -491.4135 -491.4135 -9.871495e-09 -1.4221776e-08 -8.4166754e-09 -6.9760332e-09 -491.4135 0 120157 -491.4135 -491.4135 -7.9028396e-09 -1.5887808e-08 -1.5696489e-08 7.8757782e-09 -491.4135 0 Loop time of 27.6707 on 1 procs for 777 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.41322518 -491.413497109 -491.413497109 Force two-norm initial, final = 0.431453 1.89417e-11 Force max component initial, final = 0.269689 1.25798e-11 Final line search alpha, max atom move = 1 1.25798e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.836 | 25.836 | 25.836 | 0.0 | 93.37 Neigh | 0.23674 | 0.23674 | 0.23674 | 0.0 | 0.86 Comm | 0.4792 | 0.4792 | 0.4792 | 0.0 | 1.73 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0223 | 0.0223 | 0.0223 | 0.0 | 0.08 Other | | 1.097 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 120157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120157 -491.40004 -491.40004 29.39981 -127.72679 84.382675 131.54355 -491.40004 0 120200 -491.40009 -491.40009 -0.83610747 1.1986536 0.87223017 -4.5792062 -491.40009 0 120300 -491.40009 -491.40009 0.15554218 1.3335131 -1.4812568 0.61437023 -491.40009 0 120400 -491.40009 -491.40009 1.2226444 1.3233684 1.7490018 0.59556289 -491.40009 0 120500 -491.40009 -491.40009 0.21188901 0.068103622 0.30902168 0.25854174 -491.40009 0 120600 -491.40009 -491.40009 -0.00039104725 0.042787179 -0.0018976483 -0.042062673 -491.40009 0 120700 -491.40009 -491.40009 2.2668386e-05 0.00011085358 -0.00012191974 7.907132e-05 -491.40009 0 120800 -491.40009 -491.40009 -8.4376032e-07 -2.4790728e-06 4.5351921e-06 -4.5874003e-06 -491.40009 0 120875 -491.40009 -491.40009 -5.8608574e-07 7.6095823e-07 -2.9513252e-07 -2.2240829e-06 -491.40009 0 Loop time of 25.4533 on 1 procs for 718 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.400043324 -491.400090043 -491.400090043 Force two-norm initial, final = 0.1644 1.88912e-09 Force max component initial, final = 0.104143 1.76077e-09 Final line search alpha, max atom move = 1 1.76077e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.674 | 23.674 | 23.674 | 0.0 | 93.01 Neigh | 0.2107 | 0.2107 | 0.2107 | 0.0 | 0.83 Comm | 0.36205 | 0.36205 | 0.36205 | 0.0 | 1.42 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.01 Other | | 1.204 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 120875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120875 -491.40923 -491.40923 -18.699951 90.593234 -58.625608 -88.06748 -491.40923 0 120900 -491.40925 -491.40925 2.4294771 -0.83364246 3.892205 4.2298687 -491.40925 0 121000 -491.40925 -491.40925 2.513383 4.5076742 -0.38780172 3.4202765 -491.40925 0 121100 -491.40925 -491.40925 0.121384 0.18237241 0.031860382 0.14991922 -491.40925 0 121200 -491.40925 -491.40925 0.0094048489 0.044235441 0.0098472054 -0.0258681 -491.40925 0 121300 -491.40925 -491.40925 4.8815231e-08 8.1668906e-06 8.3810395e-06 -1.6401484e-05 -491.40925 0 121400 -491.40925 -491.40925 1.349623e-09 3.6488734e-11 -1.4607821e-09 5.4731624e-09 -491.40925 0 121494 -491.40925 -491.40925 -2.5922158e-09 -6.1025644e-09 -2.6575535e-09 9.8347039e-10 -491.40925 0 Loop time of 21.959 on 1 procs for 619 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.409226797 -491.409253156 -491.409253156 Force two-norm initial, final = 0.114072 6.38987e-12 Force max component initial, final = 0.0717237 4.83127e-12 Final line search alpha, max atom move = 1 4.83127e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.407 | 20.407 | 20.407 | 0.0 | 92.93 Neigh | 0.21275 | 0.21275 | 0.21275 | 0.0 | 0.97 Comm | 0.28684 | 0.28684 | 0.28684 | 0.0 | 1.31 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.01 Other | | 1.05 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 121494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121494 -491.44005 -491.44005 -65.391763 301.66043 -199.51874 -298.31698 -491.44005 0 121500 -491.4402 -491.4402 -30.646891 0.15535 -6.0898838 -86.006139 -491.4402 0 121600 -491.44026 -491.44026 -6.1272986 -8.2716998 -3.7289866 -6.3812093 -491.44026 0 121700 -491.44027 -491.44027 -0.50536045 -0.81608999 0.45914808 -1.1591394 -491.44027 0 121800 -491.44027 -491.44027 -0.95221326 -0.48914334 -1.570963 -0.79653348 -491.44027 0 121900 -491.44027 -491.44027 -0.0027603593 0.029957027 -0.023545659 -0.014692445 -491.44027 0 122000 -491.44027 -491.44027 0.00012329291 -4.207314e-05 -0.00017205342 0.00058400529 -491.44027 0 122100 -491.44027 -491.44027 -7.9556053e-06 -4.1551034e-06 -8.3658794e-06 -1.1345833e-05 -491.44027 0 122200 -491.44027 -491.44027 1.5135022e-08 2.9180676e-08 1.5411555e-08 8.1283585e-10 -491.44027 0 122243 -491.44027 -491.44027 2.5265803e-08 3.406872e-08 4.2056377e-08 -3.2768965e-10 -491.44027 0 Loop time of 26.8134 on 1 procs for 749 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.440051394 -491.440265853 -491.440265853 Force two-norm initial, final = 0.380126 4.47538e-11 Force max component initial, final = 0.238825 3.32971e-11 Final line search alpha, max atom move = 1 3.32971e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.465 | 24.465 | 24.465 | 0.0 | 91.24 Neigh | 0.42263 | 0.42263 | 0.42263 | 0.0 | 1.58 Comm | 0.45837 | 0.45837 | 0.45837 | 0.0 | 1.71 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 0.01 Other | | 1.466 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 122243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122243 -491.48998 -491.48998 -102.6405 503.43406 -332.66395 -478.6916 -491.48998 0 122300 -491.49052 -491.49052 2.9333155 3.4338271 1.890946 3.4751736 -491.49052 0 122400 -491.49053 -491.49053 -1.2799353 -0.25940249 -2.4488161 -1.1315872 -491.49053 0 122500 -491.49053 -491.49053 -0.18949471 -0.73388424 -0.40752072 0.57292084 -491.49053 0 122600 -491.49053 -491.49053 -0.007363328 -0.059705053 0.01152557 0.026089499 -491.49053 0 122700 -491.49053 -491.49053 0.00075529471 0.0037709205 0.0040676455 -0.0055726819 -491.49053 0 122800 -491.49053 -491.49053 3.9706036e-05 -0.00015269605 -0.00022609618 0.00049791034 -491.49053 0 122900 -491.49053 -491.49053 9.5230993e-07 1.1724194e-06 5.6320762e-07 1.1213028e-06 -491.49053 0 122925 -491.49053 -491.49053 -5.5398667e-08 -1.8420837e-08 -4.2833659e-08 -1.049415e-07 -491.49053 0 Loop time of 24.6343 on 1 procs for 682 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.489981522 -491.490532369 -491.490532369 Force two-norm initial, final = 0.623558 5.54737e-10 Force max component initial, final = 0.398554 1.31201e-10 Final line search alpha, max atom move = 1 1.31201e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.488 | 22.488 | 22.488 | 0.0 | 91.29 Neigh | 0.44339 | 0.44339 | 0.44339 | 0.0 | 1.80 Comm | 0.40512 | 0.40512 | 0.40512 | 0.0 | 1.64 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.01 Other | | 1.295 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 122925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122925 -491.55456 -491.55456 -134.7306 675.20107 -459.91072 -619.48217 -491.55456 0 123000 -491.55546 -491.55546 29.648678 3.2368796 30.082428 55.626727 -491.55546 0 123100 -491.55549 -491.55549 0.64978463 0.058611737 0.13166142 1.7590807 -491.55549 0 123200 -491.55549 -491.55549 -0.051621483 0.16361859 -0.066671385 -0.25181165 -491.55549 0 123300 -491.55549 -491.55549 0.025189358 -0.046250793 -0.050825458 0.17264433 -491.55549 0 123400 -491.55549 -491.55549 1.8851807e-06 -3.7687648e-06 1.5292735e-05 -5.8684283e-06 -491.55549 0 123500 -491.55549 -491.55549 -5.6873176e-09 -2.0922996e-08 6.958369e-09 -3.0973258e-09 -491.55549 0 123564 -491.55549 -491.55549 -4.59551e-08 -3.3241099e-08 -8.1880552e-08 -2.2743649e-08 -491.55549 0 Loop time of 23.4227 on 1 procs for 639 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.55456138 -491.555491091 -491.555491091 Force two-norm initial, final = 0.828696 7.32474e-11 Force max component initial, final = 0.534505 6.48241e-11 Final line search alpha, max atom move = 1 6.48241e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.251 | 21.251 | 21.251 | 0.0 | 90.73 Neigh | 0.82546 | 0.82546 | 0.82546 | 0.0 | 3.52 Comm | 0.37197 | 0.37197 | 0.37197 | 0.0 | 1.59 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0015426 | 0.0015426 | 0.0015426 | 0.0 | 0.01 Other | | 0.9723 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123564 -491.62725 -491.62725 -150.06887 815.24864 -575.93844 -689.5168 -491.62725 0 123600 -491.62838 -491.62838 -0.49273065 11.819708 -9.937847 -3.3600527 -491.62838 0 123700 -491.62845 -491.62845 1.3071894 1.6623863 1.6690369 0.59014507 -491.62845 0 123800 -491.62845 -491.62845 -0.19808963 -0.2048494 -0.57992301 0.19050352 -491.62845 0 123900 -491.62845 -491.62845 0.0060652465 0.010850389 -0.029882077 0.037227428 -491.62845 0 124000 -491.62845 -491.62845 0.00014627418 -0.0049486869 0.0029645089 0.0024230005 -491.62845 0 124030 -491.62845 -491.62845 0.00052464547 0.0020275252 0.0028195716 -0.0032731604 -491.62845 0 Loop time of 17.0408 on 1 procs for 466 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.62725286 -491.628452146 -491.628452146 Force two-norm initial, final = 0.978376 3.79302e-06 Force max component initial, final = 0.645319 2.59115e-06 Final line search alpha, max atom move = 1 2.59115e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.448 | 15.448 | 15.448 | 0.0 | 90.65 Neigh | 0.53251 | 0.53251 | 0.53251 | 0.0 | 3.12 Comm | 0.21379 | 0.21379 | 0.21379 | 0.0 | 1.25 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.01 Other | | 0.8456 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124030 -491.69939 -491.69939 -148.68021 913.73577 -677.6816 -682.09481 -491.69939 0 124100 -491.7006 -491.7006 -35.849377 14.265745 -52.232731 -69.581144 -491.7006 0 124200 -491.70063 -491.70063 -2.0479847 0.51266811 -0.5657149 -6.0909074 -491.70063 0 124300 -491.70063 -491.70063 -1.3299662 -1.348055 -1.5333436 -1.1085 -491.70063 0 124400 -491.70063 -491.70063 0.072281834 -0.13296326 0.928926 -0.57911724 -491.70063 0 124487 -491.70063 -491.70063 -0.0034064624 -0.0034220862 -0.0011255571 -0.0056717441 -491.70063 0 Loop time of 16.8783 on 1 procs for 457 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.699391158 -491.700628054 -491.700628054 Force two-norm initial, final = 1.06605 7.14668e-06 Force max component initial, final = 0.723215 4.48958e-06 Final line search alpha, max atom move = 1 4.48958e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.287 | 15.287 | 15.287 | 0.0 | 90.57 Neigh | 0.64136 | 0.64136 | 0.64136 | 0.0 | 3.80 Comm | 0.26987 | 0.26987 | 0.26987 | 0.0 | 1.60 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.01 Other | | 0.6786 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 124487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124487 -491.76037 -491.76037 -130.45819 954.87725 -764.77949 -581.47235 -491.76037 0 124500 -491.76119 -491.76119 31.908454 -27.397593 84.451595 38.671361 -491.76119 0 124600 -491.76136 -491.76136 -4.5614805 15.198152 -13.236377 -15.646217 -491.76136 0 124700 -491.76136 -491.76136 -0.52175089 -0.63701105 1.0795809 -2.0078225 -491.76136 0 124800 -491.76136 -491.76136 0.11081704 0.11231596 0.12433679 0.095798379 -491.76136 0 124900 -491.76136 -491.76136 3.4939663e-05 0.0018929983 -0.0062189719 0.0044307926 -491.76136 0 125000 -491.76136 -491.76136 -4.2126134e-07 -4.3550277e-07 -4.4059323e-07 -3.8768803e-07 -491.76136 0 125100 -491.76136 -491.76136 3.2118876e-09 -2.0444569e-08 4.8966535e-09 2.5183578e-08 -491.76136 0 125136 -491.76136 -491.76136 -7.8493893e-09 -7.0970133e-08 5.1246242e-09 4.2297341e-08 -491.76136 0 Loop time of 23.6164 on 1 procs for 649 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.760370279 -491.761361941 -491.761361941 Force two-norm initial, final = 1.08341 6.66011e-11 Force max component initial, final = 0.755714 5.61416e-11 Final line search alpha, max atom move = 1 5.61416e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.486 | 21.486 | 21.486 | 0.0 | 90.98 Neigh | 0.71545 | 0.71545 | 0.71545 | 0.0 | 3.03 Comm | 0.43057 | 0.43057 | 0.43057 | 0.0 | 1.82 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 0.01 Other | | 0.9817 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 125136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125136 -491.79839 -491.79839 -74.839496 940.67237 -812.94698 -352.24388 -491.79839 0 125200 -491.79894 -491.79894 0.4756969 -0.55718005 0.062444068 1.9218267 -491.79894 0 125300 -491.79894 -491.79894 -0.26738222 -1.5867289 1.610301 -0.82571868 -491.79894 0 125400 -491.79894 -491.79894 0.74716224 0.90676309 0.39084251 0.94388112 -491.79894 0 125500 -491.79894 -491.79894 0.0040817405 -0.028260013 8.9395901e-05 0.040415838 -491.79894 0 125600 -491.79894 -491.79894 -0.0011698804 -0.0028285104 0.00075896588 -0.0014400965 -491.79894 0 125700 -491.79894 -491.79894 -0.00063150551 0.00020812848 -0.0011941982 -0.00090844678 -491.79894 0 125800 -491.79894 -491.79894 -8.5028543e-06 -3.1187855e-06 -2.1820178e-05 -5.6959959e-07 -491.79894 0 125875 -491.79894 -491.79894 -1.5617657e-07 -3.5388798e-07 -1.0617739e-07 -8.4643349e-09 -491.79894 0 Loop time of 26.4767 on 1 procs for 739 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.798390637 -491.798944017 -491.798944017 Force two-norm initial, final = 1.02742 2.96459e-10 Force max component initial, final = 0.744418 2.79934e-10 Final line search alpha, max atom move = 1 2.79934e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.276 | 24.276 | 24.276 | 0.0 | 91.69 Neigh | 0.50647 | 0.50647 | 0.50647 | 0.0 | 1.91 Comm | 0.46023 | 0.46023 | 0.46023 | 0.0 | 1.74 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.022772 | 0.022772 | 0.022772 | 0.0 | 0.09 Other | | 1.211 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 125875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125875 -491.80186 -491.80186 -7.9847045 844.20891 -836.17972 -31.983307 -491.80186 0 125900 -491.80211 -491.80211 -0.86293753 -11.994379 0.10850688 9.2970598 -491.80211 0 126000 -491.80212 -491.80212 2.4410156 0.72859441 3.5456738 3.0487786 -491.80212 0 126100 -491.80212 -491.80212 -0.035014748 0.027439722 0.016010063 -0.14849403 -491.80212 0 126200 -491.80212 -491.80212 0.1728612 0.13483798 0.42532995 -0.041584326 -491.80212 0 126300 -491.80212 -491.80212 0.003483614 0.0078795259 0.0037326813 -0.0011613652 -491.80212 0 126400 -491.80212 -491.80212 2.9080228e-05 1.3990148e-05 -0.00016726296 0.0002405135 -491.80212 0 126500 -491.80212 -491.80212 -3.2947232e-05 -2.3973028e-05 -4.9684004e-05 -2.5184665e-05 -491.80212 0 126539 -491.80212 -491.80212 -7.127847e-06 -7.3383815e-06 -6.5170941e-06 -7.5280654e-06 -491.80212 0 Loop time of 22.4476 on 1 procs for 664 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 = -491.801856672 -491.802117617 -491.802117617 Force two-norm initial, final = 0.941121 1.12982e-08 Force max component initial, final = 0.668051 5.95725e-09 Final line search alpha, max atom move = 1 5.95725e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.822 | 20.822 | 20.822 | 0.0 | 92.76 Neigh | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.76 Comm | 0.37431 | 0.37431 | 0.37431 | 0.0 | 1.67 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.022028 | 0.022028 | 0.022028 | 0.0 | 0.10 Other | | 1.058 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 126539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126539 -491.76151 -491.76151 83.626035 686.94538 -821.48662 385.41935 -491.76151 0 126600 -491.76204 -491.76204 -0.33766944 -3.0177432 -0.91249894 2.9172339 -491.76204 0 126700 -491.76205 -491.76205 -0.081904922 -0.10030586 0.24003955 -0.38544846 -491.76205 0 126800 -491.76205 -491.76205 0.67113079 1.2451944 0.66435371 0.10384427 -491.76205 0 126900 -491.76205 -491.76205 0.010255126 0.0098110656 0.0098546237 0.011099688 -491.76205 0 127000 -491.76205 -491.76205 1.9929301e-06 4.3265417e-06 -1.4913801e-06 3.1436288e-06 -491.76205 0 127100 -491.76205 -491.76205 9.3599618e-08 -3.9112803e-07 1.9980324e-07 4.7212365e-07 -491.76205 0 127105 -491.76205 -491.76205 -4.1863926e-08 -6.2021357e-09 -7.4703869e-08 -4.4685772e-08 -491.76205 0 Loop time of 19.4753 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.76150681 -491.76205452 -491.76205452 Force two-norm initial, final = 0.907459 8.79996e-11 Force max component initial, final = 0.650067 5.91377e-11 Final line search alpha, max atom move = 1 5.91377e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.528 | 17.528 | 17.528 | 0.0 | 90.00 Neigh | 0.59502 | 0.59502 | 0.59502 | 0.0 | 3.06 Comm | 0.4576 | 0.4576 | 0.4576 | 0.0 | 2.35 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.01 Other | | 0.8931 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127105 -491.67258 -491.67258 189.18843 478.1704 -770.81745 860.21233 -491.67258 0 127200 -491.67434 -491.67434 0.039429132 -1.2330512 -10.755012 12.106351 -491.67434 0 127300 -491.67434 -491.67434 -1.6532609 -4.7682288 -0.49445533 0.30290152 -491.67434 0 127400 -491.67435 -491.67435 -0.22253687 -2.4287697 2.3724663 -0.6113072 -491.67435 0 127500 -491.67435 -491.67435 -0.0050788758 -0.036116777 -0.03017551 0.05105566 -491.67435 0 127600 -491.67435 -491.67435 -0.0013006034 -0.0027787802 0.0049618667 -0.0060848967 -491.67435 0 127700 -491.67435 -491.67435 -1.5411366e-05 -1.0188223e-05 -2.3686674e-05 -1.2359202e-05 -491.67435 0 127800 -491.67435 -491.67435 -4.8895399e-08 3.5055859e-07 -5.9500113e-07 9.7756345e-08 -491.67435 0 127900 -491.67435 -491.67435 3.1968403e-08 2.0047678e-08 3.9025227e-08 3.6832304e-08 -491.67435 0 127958 -491.67435 -491.67435 -4.0101128e-09 4.148793e-08 -1.2104276e-08 -4.1413993e-08 -491.67435 0 Loop time of 28.9065 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.672578111 -491.67434524 -491.67434524 Force two-norm initial, final = 1.0173 5.02279e-11 Force max component initial, final = 0.680743 3.283e-11 Final line search alpha, max atom move = 1 3.283e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.361 | 26.361 | 26.361 | 0.0 | 91.20 Neigh | 0.48874 | 0.48874 | 0.48874 | 0.0 | 1.69 Comm | 0.54423 | 0.54423 | 0.54423 | 0.0 | 1.88 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.038746 | 0.038746 | 0.038746 | 0.0 | 0.13 Other | | 1.473 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 127958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127958 -491.53632 -491.53632 286.44645 227.30722 -699.24302 1331.2752 -491.53632 0 128000 -491.53996 -491.53996 -82.190839 -209.7338 120.12279 -156.96151 -491.53996 0 128100 -491.54021 -491.54021 3.2088941 4.3913148 -2.0873864 7.322754 -491.54021 0 128200 -491.54021 -491.54021 -0.83787977 0.33446877 -1.7980599 -1.0500482 -491.54021 0 128300 -491.54022 -491.54022 0.73948587 1.1879739 0.45788578 0.57259789 -491.54022 0 128390 -491.54022 -491.54022 0.0094878345 0.0035540336 0.017055464 0.0078540063 -491.54022 0 Loop time of 15.0306 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.536319097 -491.540215147 -491.540215147 Force two-norm initial, final = 1.25765 1.53668e-05 Force max component initial, final = 1.05363 1.35038e-05 Final line search alpha, max atom move = 1 1.35038e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.453 | 13.453 | 13.453 | 0.0 | 89.50 Neigh | 0.5853 | 0.5853 | 0.5853 | 0.0 | 3.89 Comm | 0.32147 | 0.32147 | 0.32147 | 0.0 | 2.14 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.01 Other | | 0.6699 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128390 -491.35978 -491.35978 372.43165 -32.59743 -608.6317 1758.5241 -491.35978 0 128400 -491.36481 -491.36481 122.72718 76.114577 170.26547 121.80149 -491.36481 0 128500 -491.36625 -491.36625 11.42661 6.1072732 29.555961 -1.3834045 -491.36625 0 128600 -491.36627 -491.36627 -3.0804468 -2.2150094 -2.2290661 -4.797265 -491.36627 0 128700 -491.36627 -491.36627 0.98592453 2.3463377 0.4117191 0.19971677 -491.36627 0 128800 -491.36627 -491.36627 -0.67532517 0.17606275 -0.47466551 -1.7273727 -491.36627 0 128900 -491.36627 -491.36627 -0.064990239 -0.053865892 -0.035950845 -0.10515398 -491.36627 0 129000 -491.36627 -491.36627 -0.080649735 -0.069699861 -0.17495471 0.0027053688 -491.36627 0 129100 -491.36627 -491.36627 -0.00034807699 0.0047250883 -0.0067937849 0.0010244657 -491.36627 0 129200 -491.36627 -491.36627 1.2720858e-05 0.00016104451 0.0002577258 -0.00038060774 -491.36627 0 129300 -491.36627 -491.36627 -6.8926228e-07 -1.5257502e-05 1.5894998e-05 -2.7052828e-06 -491.36627 0 129327 -491.36627 -491.36627 4.7185993e-08 8.4818047e-07 -6.4723025e-07 -5.9392243e-08 -491.36627 0 Loop time of 32.221 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.359781499 -491.366269337 -491.366269337 Force two-norm initial, final = 1.54881 1.09019e-09 Force max component initial, final = 1.392 6.71586e-10 Final line search alpha, max atom move = 1 6.71586e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.168 | 29.168 | 29.168 | 0.0 | 90.52 Neigh | 0.84463 | 0.84463 | 0.84463 | 0.0 | 2.62 Comm | 0.66855 | 0.66855 | 0.66855 | 0.0 | 2.07 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.0021949 | 0.0021949 | 0.0021949 | 0.0 | 0.01 Other | | 1.537 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129327 -491.15411 -491.15411 442.28431 -265.08073 -511.57644 2103.5101 -491.15411 0 129400 -491.16287 -491.16287 -10.88344 -6.7367899 -3.7153006 -22.198228 -491.16287 0 129500 -491.16299 -491.16299 -0.78829575 -1.5479135 -1.7108181 0.89384437 -491.16299 0 129600 -491.16299 -491.16299 0.30694041 0.49930259 0.20473639 0.21678224 -491.16299 0 129700 -491.16299 -491.16299 0.3808052 0.033720931 0.89393924 0.21475544 -491.16299 0 129800 -491.16299 -491.16299 0.29457786 0.80914707 -0.068952805 0.14353932 -491.16299 0 129900 -491.16299 -491.16299 0.11724088 0.15267636 0.14365012 0.055396151 -491.16299 0 130000 -491.16299 -491.16299 0.066463942 0.10313941 -0.031822892 0.1280753 -491.16299 0 130100 -491.16299 -491.16299 -0.00186822 -0.0039901854 -0.0091871812 0.0075727065 -491.16299 0 130200 -491.16299 -491.16299 3.267046e-05 4.7328396e-05 8.788692e-07 4.9804115e-05 -491.16299 0 130300 -491.16299 -491.16299 3.9488962e-07 -9.6147719e-07 2.0452777e-06 1.0086835e-07 -491.16299 0 130400 -491.16299 -491.16299 9.7912586e-09 3.8131708e-08 -4.5503477e-09 -4.2075848e-09 -491.16299 0 130434 -491.16299 -491.16299 -2.087146e-10 -5.3059025e-09 -2.1420569e-09 6.8218156e-09 -491.16299 0 Loop time of 37.9987 on 1 procs for 1107 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.154108861 -491.16299184 -491.16299184 Force two-norm initial, final = 1.81685 7.92333e-12 Force max component initial, final = 1.66544 5.39981e-12 Final line search alpha, max atom move = 1 5.39981e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.411 | 34.411 | 34.411 | 0.0 | 90.56 Neigh | 1.0095 | 1.0095 | 1.0095 | 0.0 | 2.66 Comm | 0.9197 | 0.9197 | 0.9197 | 0.0 | 2.42 Output | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.00 Modify | 0.0026181 | 0.0026181 | 0.0026181 | 0.0 | 0.01 Other | | 1.656 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130434 -490.93207 -490.93207 489.01171 -457.86436 -409.92775 2334.8272 -490.93207 0 130500 -490.94234 -490.94234 -35.23598 -36.226979 -55.754599 -13.726363 -490.94234 0 130600 -490.94258 -490.94258 1.274398 -2.3590205 -1.7907951 7.9730096 -490.94258 0 130700 -490.94258 -490.94258 -1.3022876 0.12813902 -2.4596262 -1.5753757 -490.94258 0 130800 -490.94258 -490.94258 -0.015830966 -0.21377114 0.22673986 -0.060461622 -490.94258 0 130900 -490.94258 -490.94258 -0.026139313 -0.033611134 -0.042475161 -0.0023316418 -490.94258 0 131000 -490.94258 -490.94258 0.00020105018 0.00075829563 -0.00049840334 0.00034325826 -490.94258 0 131100 -490.94258 -490.94258 0.00019599771 0.00023938793 0.0002035465 0.0001450587 -490.94258 0 131200 -490.94258 -490.94258 4.4927418e-07 5.706916e-07 4.6391666e-07 3.1321429e-07 -490.94258 0 131250 -490.94258 -490.94258 -6.8266535e-09 -1.8366788e-08 1.669547e-09 -3.7827199e-09 -490.94258 0 Loop time of 28.0168 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 = -490.93207097 -490.942581902 -490.942581902 Force two-norm initial, final = 2.00972 3.38206e-11 Force max component initial, final = 1.84907 1.45531e-11 Final line search alpha, max atom move = 1 1.45531e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.367 | 25.367 | 25.367 | 0.0 | 90.54 Neigh | 0.67711 | 0.67711 | 0.67711 | 0.0 | 2.42 Comm | 0.44242 | 0.44242 | 0.44242 | 0.0 | 1.58 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0019474 | 0.0019474 | 0.0019474 | 0.0 | 0.01 Other | | 1.528 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131250 -490.70596 -490.70596 498.90091 -595.54114 -330.59013 2422.834 -490.70596 0 131300 -490.71656 -490.71656 3.1140608 -159.14132 14.548945 153.93456 -490.71656 0 131400 -490.71699 -490.71699 -3.9338754 11.396844 -23.582437 0.38396668 -490.71699 0 131500 -490.717 -490.717 2.6532441 4.8930446 -2.3688758 5.4355634 -490.717 0 131600 -490.717 -490.717 -0.7740974 -2.3900007 0.44487947 -0.37717097 -490.717 0 131700 -490.717 -490.717 0.76661434 -0.19526026 0.52887348 1.9662298 -490.717 0 131800 -490.717 -490.717 -0.047957032 0.12190404 -0.35273972 0.086964592 -490.717 0 131900 -490.717 -490.717 -0.015653821 -0.05602424 -0.044306793 0.053369571 -490.717 0 132000 -490.717 -490.717 0.0015144871 -0.027894095 0.02703022 0.0054073365 -490.717 0 132100 -490.717 -490.717 2.4130852e-05 1.4953071e-05 4.3207881e-05 1.4231604e-05 -490.717 0 132200 -490.717 -490.717 -4.9194798e-07 2.9673792e-06 -1.8974432e-07 -4.2534788e-06 -490.717 0 132300 -490.717 -490.717 -7.6263855e-08 -6.8093489e-08 -1.1050756e-07 -5.0190519e-08 -490.717 0 132312 -490.717 -490.717 -1.6438001e-09 2.0456096e-08 -5.1566107e-08 2.6178611e-08 -490.717 0 Loop time of 36.7127 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 = energy tolerance Energy initial, next-to-last, final = -490.705962962 -490.717000667 -490.717000667 Force two-norm initial, final = 2.09341 4.8969e-11 Force max component initial, final = 1.91934 4.08627e-11 Final line search alpha, max atom move = 1 4.08627e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.123 | 33.123 | 33.123 | 0.0 | 90.22 Neigh | 1.299 | 1.299 | 1.299 | 0.0 | 3.54 Comm | 0.87846 | 0.87846 | 0.87846 | 0.0 | 2.39 Output | 0.021001 | 0.021001 | 0.021001 | 0.0 | 0.06 Modify | 0.0024669 | 0.0024669 | 0.0024669 | 0.0 | 0.01 Other | | 1.389 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132312 -490.48619 -490.48619 495.40829 -672.49827 -254.44427 2413.1674 -490.48619 0 132400 -490.49666 -490.49666 75.7938 152.98554 -111.46199 185.85785 -490.49666 0 132500 -490.49676 -490.49676 -1.6540077 -3.1388571 -3.1861142 1.3629481 -490.49676 0 132600 -490.49676 -490.49676 -3.6538338 -3.3539339 -3.4959064 -4.1116613 -490.49676 0 132700 -490.49676 -490.49676 -0.053146163 -0.18875806 -0.17486142 0.20418099 -490.49676 0 132800 -490.49676 -490.49676 -0.0088354022 -0.0093492409 -0.014917066 -0.0022399001 -490.49676 0 132900 -490.49676 -490.49676 -0.00015139501 -0.00015933235 -0.00019769211 -9.7160567e-05 -490.49676 0 133000 -490.49676 -490.49676 -1.551266e-05 -7.7317377e-05 -3.4250859e-05 6.5030257e-05 -490.49676 0 133043 -490.49676 -490.49676 -2.3594916e-07 -1.4282279e-07 1.3674711e-07 -7.0177181e-07 -490.49676 0 Loop time of 25.3352 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.486193893 -490.496757758 -490.496757758 Force two-norm initial, final = 2.09149 3.67023e-09 Force max component initial, final = 1.9123 9.75031e-10 Final line search alpha, max atom move = 1 9.75031e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.842 | 22.842 | 22.842 | 0.0 | 90.16 Neigh | 0.73725 | 0.73725 | 0.73725 | 0.0 | 2.91 Comm | 0.54119 | 0.54119 | 0.54119 | 0.0 | 2.14 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.01 Other | | 1.212 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133043 -490.28106 -490.28106 470.05827 -695.40503 -191.63067 2297.2105 -490.28106 0 133100 -490.29022 -490.29022 2.8037568 25.710141 -6.1560536 -11.142817 -490.29022 0 133200 -490.29038 -490.29038 6.3655894 4.6126047 -15.406207 29.89037 -490.29038 0 133300 -490.29038 -490.29038 -2.4060567 0.62270387 -2.9965265 -4.8443476 -490.29038 0 133400 -490.29038 -490.29038 0.00097150487 0.033688078 -0.045710436 0.014936873 -490.29038 0 133500 -490.29038 -490.29038 0.00018107729 0.00028361772 9.838314e-05 0.000161231 -490.29038 0 133600 -490.29038 -490.29038 4.9858667e-08 -2.2087744e-09 1.1043997e-07 4.1344802e-08 -490.29038 0 133700 -490.29038 -490.29038 -3.9693459e-10 -1.1441689e-09 -3.4718091e-09 3.4251742e-09 -490.29038 0 133785 -490.29038 -490.29038 2.0493976e-09 -3.0673757e-10 2.9335652e-09 3.5213651e-09 -490.29038 0 Loop time of 25.7473 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.281064709 -490.290383428 -490.290383428 Force two-norm initial, final = 1.99759 4.8619e-12 Force max component initial, final = 1.82101 2.79093e-12 Final line search alpha, max atom move = 1 2.79093e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.69 | 22.69 | 22.69 | 0.0 | 88.13 Neigh | 1.0193 | 1.0193 | 1.0193 | 0.0 | 3.96 Comm | 0.50919 | 0.50919 | 0.50919 | 0.0 | 1.98 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.01 Other | | 1.527 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133785 -490.09685 -490.09685 423.00407 -677.16761 -145.35059 2091.5304 -490.09685 0 133800 -490.1032 -490.1032 -7.6072443 -28.729616 66.677725 -60.769842 -490.1032 0 133900 -490.10441 -490.10441 -6.1361935 -3.1992262 -8.4976656 -6.7116886 -490.10441 0 134000 -490.10443 -490.10443 -0.48082696 7.1574727 -2.9604617 -5.6394918 -490.10443 0 134100 -490.10443 -490.10443 0.55111191 0.38311543 1.1348817 0.13533856 -490.10443 0 134200 -490.10443 -490.10443 0.005013905 0.030476918 0.012634357 -0.028069561 -490.10443 0 134300 -490.10443 -490.10443 0.071910226 0.038761386 0.073168266 0.10380103 -490.10443 0 134400 -490.10443 -490.10443 2.3177531e-05 -0.00015691322 9.2252979e-05 0.00013419283 -490.10443 0 134500 -490.10443 -490.10443 -4.5539158e-07 5.9852665e-05 -2.6366878e-05 -3.4851962e-05 -490.10443 0 134600 -490.10443 -490.10443 -6.1967967e-08 -9.7925727e-08 -7.606002e-08 -1.1918154e-08 -490.10443 0 134681 -490.10443 -490.10443 -2.3559669e-09 7.0372783e-09 -3.0591671e-11 -1.4074587e-08 -490.10443 0 Loop time of 30.6029 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.096845875 -490.104429387 -490.104429387 Force two-norm initial, final = 1.8262 1.38878e-11 Force max component initial, final = 1.65849 1.1159e-11 Final line search alpha, max atom move = 1 1.1159e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.492 | 27.492 | 27.492 | 0.0 | 89.84 Neigh | 0.70439 | 0.70439 | 0.70439 | 0.0 | 2.30 Comm | 0.58891 | 0.58891 | 0.58891 | 0.0 | 1.92 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.02254 | 0.02254 | 0.02254 | 0.0 | 0.07 Other | | 1.794 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134681 -489.93796 -489.93796 368.86648 -612.18934 -105.17075 1823.9595 -489.93796 0 134700 -489.94289 -489.94289 174.53551 -38.716924 230.55839 331.76505 -489.94289 0 134800 -489.94364 -489.94364 -6.7146796 15.453572 -13.534931 -22.06268 -489.94364 0 134900 -489.94364 -489.94364 0.94897329 4.121954 1.2357119 -2.510746 -489.94364 0 135000 -489.94365 -489.94365 -0.014774712 -0.013850304 -0.12762034 0.097146509 -489.94365 0 135100 -489.94365 -489.94365 1.0749754e-06 -8.1071118e-05 6.5952012e-05 1.8344032e-05 -489.94365 0 135200 -489.94365 -489.94365 1.955649e-08 9.355476e-08 -1.4704515e-08 -2.0180775e-08 -489.94365 0 135266 -489.94365 -489.94365 2.0729671e-08 9.4501142e-11 -2.250777e-08 8.4602283e-08 -489.94365 0 Loop time of 20.3745 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.937959931 -489.943645474 -489.943645474 Force two-norm initial, final = 1.59602 7.10491e-11 Force max component initial, final = 1.44675 6.70985e-11 Final line search alpha, max atom move = 1 6.70985e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 88.62 Neigh | 0.87773 | 0.87773 | 0.87773 | 0.0 | 4.31 Comm | 0.45031 | 0.45031 | 0.45031 | 0.0 | 2.21 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.021926 | 0.021926 | 0.021926 | 0.0 | 0.11 Other | | 0.9685 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71014 ave 71014 max 71014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71014 Ave neighs/atom = 612.19 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 : 135266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135266 -489.80751 -489.80751 305.14578 -520.16065 -75.047306 1510.6453 -489.80751 0 135300 -489.81112 -489.81112 -20.551616 28.324068 -85.261231 -4.7176857 -489.81112 0 135400 -489.81136 -489.81136 0.19677518 -0.082131307 -6.2267957 6.8992525 -489.81136 0 135500 -489.81137 -489.81137 0.98925069 1.0554952 0.089210056 1.8230469 -489.81137 0 135600 -489.81137 -489.81137 0.31977843 0.15901804 0.25163685 0.54868038 -489.81137 0 135700 -489.81137 -489.81137 -0.007988331 -0.01985462 0.018350205 -0.022460578 -489.81137 0 135800 -489.81137 -489.81137 6.5901844e-05 9.3680205e-05 -0.0022987364 0.0024027618 -489.81137 0 135900 -489.81137 -489.81137 3.9811082e-06 3.726515e-06 4.6259284e-06 3.5908813e-06 -489.81137 0 136000 -489.81137 -489.81137 5.3684453e-08 3.0324521e-07 -2.992532e-08 -1.1226653e-07 -489.81137 0 136033 -489.81137 -489.81137 -2.2420295e-08 -4.437694e-08 -2.6637773e-09 -2.0220167e-08 -489.81137 0 Loop time of 26.3107 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 = -489.807512129 -489.811372111 -489.811372111 Force two-norm initial, final = 1.32406 4.81651e-11 Force max component initial, final = 1.19855 3.52215e-11 Final line search alpha, max atom move = 1 3.52215e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.899 | 23.899 | 23.899 | 0.0 | 90.83 Neigh | 0.62631 | 0.62631 | 0.62631 | 0.0 | 2.38 Comm | 0.50698 | 0.50698 | 0.50698 | 0.0 | 1.93 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.08 Other | | 1.256 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71002 ave 71002 max 71002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71002 Ave neighs/atom = 612.086 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136033 -489.70759 -489.70759 234.59908 -407.78958 -52.167272 1163.7541 -489.70759 0 136100 -489.70979 -489.70979 4.9947364 26.337248 28.893088 -40.246127 -489.70979 0 136200 -489.70987 -489.70987 -2.0943604 -1.9025598 -0.8379154 -3.542606 -489.70987 0 136300 -489.70987 -489.70987 -1.8775086 -1.8677303 -2.0602164 -1.704579 -489.70987 0 136400 -489.70987 -489.70987 0.0012333061 0.007373065 -0.0022084089 -0.0014647378 -489.70987 0 136500 -489.70987 -489.70987 0.0028414676 0.0027975708 0.00064252668 0.0050843052 -489.70987 0 136600 -489.70987 -489.70987 -0.00012280672 -0.0010901849 0.0018140378 -0.0010922731 -489.70987 0 136700 -489.70987 -489.70987 -9.358564e-05 -0.00010244271 -0.00024168578 6.3371577e-05 -489.70987 0 136800 -489.70987 -489.70987 -3.7096006e-06 -3.6335945e-06 -3.6724435e-06 -3.8227636e-06 -489.70987 0 136824 -489.70987 -489.70987 -2.8858375e-09 -1.7681393e-09 1.7086657e-08 -2.397603e-08 -489.70987 0 Loop time of 27.2068 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.707587004 -489.709868061 -489.709868061 Force two-norm initial, final = 1.02131 9.10495e-11 Force max component initial, final = 0.92353 2.08156e-11 Final line search alpha, max atom move = 1 2.08156e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.269 | 24.269 | 24.269 | 0.0 | 89.20 Neigh | 1.0311 | 1.0311 | 1.0311 | 0.0 | 3.79 Comm | 0.5837 | 0.5837 | 0.5837 | 0.0 | 2.15 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.022339 | 0.022339 | 0.022339 | 0.0 | 0.08 Other | | 1.3 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 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 : 136824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136824 -489.63955 -489.63955 158.7745 -283.25107 -33.148938 792.72351 -489.63955 0 136900 -489.64061 -489.64061 9.7535036 22.052847 -13.199621 20.407284 -489.64061 0 137000 -489.64062 -489.64062 -1.9810956 -3.4657529 0.27621336 -2.7537474 -489.64062 0 137100 -489.64062 -489.64062 -0.29438076 -0.5303355 -0.036108708 -0.31669807 -489.64062 0 137200 -489.64062 -489.64062 -0.0014464173 -0.0024797099 0.0028330985 -0.0046926406 -489.64062 0 137231 -489.64062 -489.64062 0.00056066887 0.00056209952 0.00052194141 0.0005979657 -489.64062 0 Loop time of 14.161 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.639550702 -489.640620752 -489.640620752 Force two-norm initial, final = 0.697238 1.35652e-06 Force max component initial, final = 0.629198 4.74597e-07 Final line search alpha, max atom move = 1 4.74597e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.729 | 12.729 | 12.729 | 0.0 | 89.89 Neigh | 0.55752 | 0.55752 | 0.55752 | 0.0 | 3.94 Comm | 0.17185 | 0.17185 | 0.17185 | 0.0 | 1.21 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.01 Other | | 0.7016 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 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 : 137231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137231 -489.60418 -489.60418 85.03344 -145.33638 -16.923307 417.36 -489.60418 0 137300 -489.60449 -489.60449 0.068866178 0.19419151 -5.2813784 5.2937854 -489.60449 0 137400 -489.60449 -489.60449 -0.47332692 -1.2364888 1.7063469 -1.8898388 -489.60449 0 137500 -489.60449 -489.60449 0.13350448 0.31105361 0.066829378 0.022630448 -489.60449 0 137600 -489.60449 -489.60449 0.0022202285 -0.20251079 0.11823063 0.090940847 -489.60449 0 137700 -489.60449 -489.60449 -0.0014947699 -0.008401617 0.02004215 -0.016124843 -489.60449 0 137800 -489.60449 -489.60449 -3.633042e-06 1.8999849e-05 -2.6341036e-05 -3.5579389e-06 -489.60449 0 137845 -489.60449 -489.60449 1.8585298e-06 5.2503309e-06 -4.4495322e-06 4.7747908e-06 -489.60449 0 Loop time of 20.7585 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.604183808 -489.604490355 -489.604490355 Force two-norm initial, final = 0.366446 3.98268e-08 Force max component initial, final = 0.331305 8.731e-09 Final line search alpha, max atom move = 1 8.731e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.006 | 19.006 | 19.006 | 0.0 | 91.56 Neigh | 0.3352 | 0.3352 | 0.3352 | 0.0 | 1.61 Comm | 0.45228 | 0.45228 | 0.45228 | 0.0 | 2.18 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 0.01 Other | | 0.9632 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 137845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137845 -489.60187 -489.60187 8.3936412 -6.0982489 -1.1719056 32.451078 -489.60187 0 137900 -489.60189 -489.60189 0.08626948 -0.62126235 1.0489146 -0.16884378 -489.60189 0 138000 -489.60189 -489.60189 0.4428775 -1.3665198 0.8858461 1.8093062 -489.60189 0 138100 -489.60189 -489.60189 -0.14528823 -0.18658878 -0.074126343 -0.17514956 -489.60189 0 138200 -489.60189 -489.60189 0.30228013 0.29683346 0.3310031 0.27900383 -489.60189 0 138300 -489.60189 -489.60189 -0.0022355952 0.018863835 -0.0074478044 -0.018122816 -489.60189 0 138400 -489.60189 -489.60189 -7.2225158e-06 -7.0412978e-05 9.3165105e-05 -4.4419674e-05 -489.60189 0 138500 -489.60189 -489.60189 -2.5819887e-08 2.4608199e-07 4.8075394e-07 -8.042956e-07 -489.60189 0 138600 -489.60189 -489.60189 1.2106682e-07 2.0712808e-07 -2.3147335e-08 1.7921972e-07 -489.60189 0 138636 -489.60189 -489.60189 4.9755609e-08 -3.6506331e-08 3.3324502e-08 1.5244866e-07 -489.60189 0 Loop time of 26.2646 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.601869616 -489.601890834 -489.601890834 Force two-norm initial, final = 0.038018 1.36629e-10 Force max component initial, final = 0.0257617 1.21023e-10 Final line search alpha, max atom move = 1 1.21023e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.509 | 24.509 | 24.509 | 0.0 | 93.32 Neigh | 0.056093 | 0.056093 | 0.056093 | 0.0 | 0.21 Comm | 0.59764 | 0.59764 | 0.59764 | 0.0 | 2.28 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 0.01 Other | | 1.1 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70934 ave 70934 max 70934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70934 Ave neighs/atom = 611.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138636 -489.63261 -489.63261 -71.73074 126.89029 10.734219 -352.81672 -489.63261 0 138700 -489.63283 -489.63283 3.137247 2.3037609 0.70190252 6.4060775 -489.63283 0 138800 -489.63284 -489.63284 2.1409168 1.4267197 2.0383456 2.957685 -489.63284 0 138900 -489.63284 -489.63284 0.019349119 -0.025965663 0.019830673 0.064182346 -489.63284 0 139000 -489.63284 -489.63284 -0.051653652 0.024220695 -0.12165245 -0.057529199 -489.63284 0 139100 -489.63284 -489.63284 0.00061007495 -0.0013084213 0.0018946229 0.0012440232 -489.63284 0 139200 -489.63284 -489.63284 3.8196171e-06 6.6539725e-06 5.620277e-06 -8.1539829e-07 -489.63284 0 139271 -489.63284 -489.63284 -2.1473929e-07 1.2485588e-08 -4.126887e-07 -2.4401475e-07 -489.63284 0 Loop time of 21.4021 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.632609973 -489.632838179 -489.632838179 Force two-norm initial, final = 0.310955 3.9299e-10 Force max component initial, final = 0.28009 3.27607e-10 Final line search alpha, max atom move = 1 3.27607e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.397 | 19.397 | 19.397 | 0.0 | 90.63 Neigh | 0.41632 | 0.41632 | 0.41632 | 0.0 | 1.95 Comm | 0.50367 | 0.50367 | 0.50367 | 0.0 | 2.35 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.01 Other | | 1.083 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 139271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139271 -489.69611 -489.69611 -142.62749 257.8283 27.24869 -712.95947 -489.69611 0 139300 -489.6969 -489.6969 -57.68223 -9.8845221 -20.975596 -142.18657 -489.6969 0 139400 -489.697 -489.697 10.487215 6.0198212 5.6813444 19.760478 -489.697 0 139500 -489.69701 -489.69701 -2.1936805 -5.0888164 -0.80342328 -0.6888018 -489.69701 0 139600 -489.69701 -489.69701 -0.52742009 -2.3369037 -0.28102488 1.0356683 -489.69701 0 139700 -489.69701 -489.69701 -0.23066869 0.13588631 -0.40495532 -0.42293706 -489.69701 0 139800 -489.69701 -489.69701 0.0015937375 0.0015882014 0.0018176331 0.0013753779 -489.69701 0 139900 -489.69701 -489.69701 0.000139999 -0.0022035856 0.00067968604 0.0019438966 -489.69701 0 140000 -489.69701 -489.69701 -6.7970316e-07 -9.4372375e-07 1.1086863e-06 -2.2040721e-06 -489.69701 0 140068 -489.69701 -489.69701 -7.8549308e-10 7.4823952e-09 -1.3318996e-08 3.4801216e-09 -489.69701 0 Loop time of 27.1327 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.696105175 -489.697006178 -489.697006178 Force two-norm initial, final = 0.627949 2.48454e-11 Force max component initial, final = 0.565964 1.05721e-11 Final line search alpha, max atom move = 1 1.05721e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.729 | 24.729 | 24.729 | 0.0 | 91.14 Neigh | 0.58901 | 0.58901 | 0.58901 | 0.0 | 2.17 Comm | 0.50811 | 0.50811 | 0.50811 | 0.0 | 1.87 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0019 | 0.0019 | 0.0019 | 0.0 | 0.01 Other | | 1.304 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70962 ave 70962 max 70962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70962 Ave neighs/atom = 611.741 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140068 -489.79157 -489.79157 -216.90671 377.29939 42.482475 -1070.502 -489.79157 0 140100 -489.79337 -489.79337 -59.282636 -136.3572 -29.745982 -11.744724 -489.79337 0 140200 -489.79357 -489.79357 -3.1429527 -11.685686 17.646895 -15.390067 -489.79357 0 140300 -489.79358 -489.79358 -0.13735589 0.41516562 -0.61206625 -0.21516705 -489.79358 0 140400 -489.79358 -489.79358 1.511017 2.7450025 1.0116241 0.77642446 -489.79358 0 140500 -489.79358 -489.79358 0.0061024997 0.046019381 -0.085671519 0.057959637 -489.79358 0 140600 -489.79358 -489.79358 0.00065082697 0.0023797808 0.0013706214 -0.0017979213 -489.79358 0 140700 -489.79358 -489.79358 0.00051171763 0.0008412861 0.00020954831 0.00048431849 -489.79358 0 140800 -489.79358 -489.79358 7.1631422e-06 1.5545294e-05 1.6218382e-05 -1.027425e-05 -489.79358 0 140890 -489.79358 -489.79358 1.7245443e-07 1.2906303e-07 1.4045184e-07 2.4784843e-07 -489.79358 0 Loop time of 28.3092 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.791566849 -489.793580473 -489.793580473 Force two-norm initial, final = 0.939466 2.54127e-10 Force max component initial, final = 0.849695 1.96737e-10 Final line search alpha, max atom move = 1 1.96737e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.591 | 25.591 | 25.591 | 0.0 | 90.40 Neigh | 0.83159 | 0.83159 | 0.83159 | 0.0 | 2.94 Comm | 0.41272 | 0.41272 | 0.41272 | 0.0 | 1.46 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0019286 | 0.0019286 | 0.0019286 | 0.0 | 0.01 Other | | 1.471 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140890 -489.91774 -489.91774 -282.15224 480.64718 64.392085 -1391.496 -489.91774 0 140900 -489.92028 -489.92028 118.52263 423.07865 -338.38489 270.87414 -489.92028 0 141000 -489.92118 -489.92118 -9.3831415 -9.4917143 -25.405519 6.7478086 -489.92118 0 141100 -489.92121 -489.92121 0.086216689 -1.5426676 0.69840184 1.1029159 -489.92121 0 141200 -489.92121 -489.92121 0.52385934 -0.71859491 0.36301314 1.9271598 -489.92121 0 141300 -489.92121 -489.92121 -0.21480511 0.59119786 -1.1000025 -0.13561071 -489.92121 0 141400 -489.92121 -489.92121 0.013303896 0.013813688 0.012825291 0.013272709 -489.92121 0 141500 -489.92121 -489.92121 -0.00014061099 -0.00041032362 -0.00014457505 0.0001330657 -489.92121 0 141600 -489.92121 -489.92121 -5.5699025e-07 2.6390416e-05 3.5601525e-05 -6.3662912e-05 -489.92121 0 141700 -489.92121 -489.92121 -4.273829e-08 -7.4146299e-08 -2.4130686e-08 -2.9937884e-08 -489.92121 0 141712 -489.92121 -489.92121 -1.0397195e-07 -1.6210342e-07 -7.7727445e-08 -7.2084983e-08 -489.92121 0 Loop time of 28.4257 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.917743984 -489.921212797 -489.921212797 Force two-norm initial, final = 1.21934 1.55031e-10 Force max component initial, final = 1.10429 1.286e-10 Final line search alpha, max atom move = 1 1.286e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.522 | 25.522 | 25.522 | 0.0 | 89.78 Neigh | 1.0835 | 1.0835 | 1.0835 | 0.0 | 3.81 Comm | 0.49501 | 0.49501 | 0.49501 | 0.0 | 1.74 Output | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.00 Modify | 0.038625 | 0.038625 | 0.038625 | 0.0 | 0.14 Other | | 1.286 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141712 -490.07261 -490.07261 -340.50424 564.02702 92.873361 -1678.4131 -490.07261 0 141800 -490.07764 -490.07764 -66.719521 -117.48714 -134.77147 52.100052 -490.07764 0 141900 -490.07777 -490.07777 -3.5011779 -1.0187499 -2.7122246 -6.7725591 -490.07777 0 142000 -490.07777 -490.07777 -2.9047926 -0.12033658 -3.8362276 -4.7578137 -490.07777 0 142100 -490.07777 -490.07777 0.065429076 -0.4366558 0.65449176 -0.02154873 -490.07777 0 142200 -490.07777 -490.07777 0.00049285049 -0.00061635321 -0.00052960081 0.0026245055 -490.07777 0 142300 -490.07777 -490.07777 7.5243281e-05 0.00012076924 -5.5012551e-06 0.00011046186 -490.07777 0 142400 -490.07777 -490.07777 2.0585546e-06 2.990014e-06 3.1601618e-06 2.5488084e-08 -490.07777 0 142500 -490.07777 -490.07777 -4.6873878e-08 -6.9177599e-08 -1.2382633e-08 -5.9061404e-08 -490.07777 0 142600 -490.07777 -490.07777 -2.4946791e-08 -4.3719539e-09 -6.4133394e-08 -6.3350252e-09 -490.07777 0 142700 -490.07777 -490.07777 -1.1513724e-09 4.6276016e-09 1.2487823e-09 -9.3305012e-09 -490.07777 0 142740 -490.07777 -490.07777 5.7708243e-09 5.1148437e-10 1.0726559e-08 6.0744292e-09 -490.07777 0 Loop time of 35.4146 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.072610811 -490.077771113 -490.077771113 Force two-norm initial, final = 1.46795 1.35941e-11 Force max component initial, final = 1.3317 8.50911e-12 Final line search alpha, max atom move = 1 8.50911e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.045 | 32.045 | 32.045 | 0.0 | 90.49 Neigh | 1.0266 | 1.0266 | 1.0266 | 0.0 | 2.90 Comm | 0.7388 | 0.7388 | 0.7388 | 0.0 | 2.09 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.00 Modify | 0.022761 | 0.022761 | 0.022761 | 0.0 | 0.06 Other | | 1.581 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142740 -490.25323 -490.25323 -390.80936 621.70421 129.0853 -1923.2176 -490.25323 0 142800 -490.25979 -490.25979 -47.254455 15.031266 -183.8306 27.035973 -490.25979 0 142900 -490.26014 -490.26014 -11.991479 -24.183783 -9.9755655 -1.8150891 -490.26014 0 143000 -490.26016 -490.26016 -1.6178158 -12.487491 10.093265 -2.4592209 -490.26016 0 143100 -490.26017 -490.26017 3.6854228 1.1013032 0.37896614 9.575999 -490.26017 0 143200 -490.26017 -490.26017 1.4375587 1.5490534 1.7364984 1.0271242 -490.26017 0 143300 -490.26017 -490.26017 0.26601469 0.93605099 0.51017218 -0.6481791 -490.26017 0 143400 -490.26017 -490.26017 -0.19368598 0.087515337 -0.23475743 -0.43381584 -490.26017 0 143500 -490.26017 -490.26017 0.014798473 0.013679432 0.012130189 0.018585798 -490.26017 0 143600 -490.26017 -490.26017 2.871289e-05 3.3217206e-05 2.8202032e-05 2.4719431e-05 -490.26017 0 143700 -490.26017 -490.26017 3.0595797e-07 2.4490738e-07 3.4852956e-07 3.2443697e-07 -490.26017 0 143722 -490.26017 -490.26017 -7.7646332e-07 -5.8382862e-07 -1.2403803e-06 -5.0518108e-07 -490.26017 0 Loop time of 34.2265 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.25323384 -490.260167073 -490.260167073 Force two-norm initial, final = 1.67768 1.16735e-09 Force max component initial, final = 1.52554 9.83677e-10 Final line search alpha, max atom move = 1 9.83677e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.062 | 30.062 | 30.062 | 0.0 | 87.83 Neigh | 1.6369 | 1.6369 | 1.6369 | 0.0 | 4.78 Comm | 0.7822 | 0.7822 | 0.7822 | 0.0 | 2.29 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.018705 | 0.018705 | 0.018705 | 0.0 | 0.05 Other | | 1.726 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 140 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143722 -490.45531 -490.45531 -433.18944 637.28679 171.15565 -2108.0107 -490.45531 0 143800 -490.46365 -490.46365 33.828162 -18.511063 101.61322 18.382333 -490.46365 0 143900 -490.46388 -490.46388 4.9131657 -8.0150101 -12.666207 35.420714 -490.46388 0 144000 -490.46388 -490.46388 -1.0294371 -0.77900526 -0.96467562 -1.3446304 -490.46388 0 144100 -490.46388 -490.46388 0.10239892 0.24032926 -0.1664594 0.23332691 -490.46388 0 144200 -490.46388 -490.46388 0.0083239007 0.0063462205 0.011897452 0.0067280296 -490.46388 0 144300 -490.46388 -490.46388 0.00019461766 -0.00015405677 0.0005877721 0.00015013765 -490.46388 0 144400 -490.46388 -490.46388 1.1389413e-05 3.8186188e-06 2.9914484e-05 4.3513766e-07 -490.46388 0 144500 -490.46388 -490.46388 1.0106461e-07 1.0019545e-06 -4.8522163e-07 -2.1353903e-07 -490.46388 0 144587 -490.46388 -490.46388 3.5524344e-09 9.0897804e-09 7.6094712e-09 -6.0419485e-09 -490.46388 0 Loop time of 29.8712 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 = -490.455311174 -490.463881729 -490.463881729 Force two-norm initial, final = 1.83145 1.26926e-11 Force max component initial, final = 1.67163 7.20421e-12 Final line search alpha, max atom move = 1 7.20421e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.644 | 26.644 | 26.644 | 0.0 | 89.20 Neigh | 1.1444 | 1.1444 | 1.1444 | 0.0 | 3.83 Comm | 0.62947 | 0.62947 | 0.62947 | 0.0 | 2.11 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0020254 | 0.0020254 | 0.0020254 | 0.0 | 0.01 Other | | 1.451 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 100 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144587 -490.6729 -490.6729 -456.99424 623.05554 225.07699 -2219.1153 -490.6729 0 144600 -490.68044 -490.68044 -243.5611 250.25304 -259.67979 -721.25655 -490.68044 0 144700 -490.68267 -490.68267 -30.755574 -26.510816 -54.417762 -11.338144 -490.68267 0 144800 -490.68269 -490.68269 -6.1933905 -11.566305 -6.8293156 -0.18455077 -490.68269 0 144900 -490.6827 -490.6827 0.062746881 -0.21246747 0.17310088 0.22760723 -490.6827 0 145000 -490.6827 -490.6827 -0.036578944 -0.036773488 -0.045201252 -0.027762092 -490.6827 0 145100 -490.6827 -490.6827 0.00022025576 -0.00088299114 0.00037770677 0.0011660517 -490.6827 0 145200 -490.6827 -490.6827 2.7678072e-05 5.4835894e-05 5.9684897e-05 -3.1486576e-05 -490.6827 0 145300 -490.6827 -490.6827 1.3625239e-07 1.4681515e-06 -3.8834056e-06 2.8240112e-06 -490.6827 0 145400 -490.6827 -490.6827 3.7817521e-09 -1.9751147e-08 1.5515451e-08 1.5580952e-08 -490.6827 0 145427 -490.6827 -490.6827 2.0086183e-08 1.1366733e-08 3.7262776e-08 1.1629041e-08 -490.6827 0 Loop time of 29.1238 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.672902639 -490.682695644 -490.682695644 Force two-norm initial, final = 1.92211 3.64698e-11 Force max component initial, final = 1.75918 2.95313e-11 Final line search alpha, max atom move = 1 2.95313e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.961 | 25.961 | 25.961 | 0.0 | 89.14 Neigh | 1.0294 | 1.0294 | 1.0294 | 0.0 | 3.53 Comm | 0.72623 | 0.72623 | 0.72623 | 0.0 | 2.49 Output | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.00 Modify | 0.01838 | 0.01838 | 0.01838 | 0.0 | 0.06 Other | | 1.389 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 103 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145427 -490.89798 -490.89798 -463.89117 564.5947 291.07932 -2247.3475 -490.89798 0 145500 -490.90815 -490.90815 -70.254781 -153.04173 -43.839797 -13.882812 -490.90815 0 145600 -490.90833 -490.90833 -2.7819972 -3.8327899 -2.8783876 -1.6348141 -490.90833 0 145700 -490.90833 -490.90833 -0.90973339 -0.17054637 -1.7919126 -0.76674119 -490.90833 0 145800 -490.90833 -490.90833 -0.028150834 -0.16734067 -0.22642399 0.30931216 -490.90833 0 145900 -490.90833 -490.90833 -0.00075000204 -0.0013085875 -0.00042843372 -0.00051298485 -490.90833 0 146000 -490.90833 -490.90833 -0.00023973298 -0.00023213954 -0.00022508976 -0.00026196964 -490.90833 0 146100 -490.90833 -490.90833 -1.032449e-05 -9.23014e-06 -8.2070482e-06 -1.3536282e-05 -490.90833 0 146200 -490.90833 -490.90833 5.9668925e-09 7.415193e-09 -1.5883354e-08 2.6368838e-08 -490.90833 0 146300 -490.90833 -490.90833 -1.6980524e-08 -4.5441328e-08 -2.6394424e-08 2.089418e-08 -490.90833 0 146342 -490.90833 -490.90833 -1.4112624e-08 -1.3082642e-08 -1.5076312e-08 -1.4178918e-08 -490.90833 0 Loop time of 31.2189 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 = -490.897984738 -490.908334985 -490.908334985 Force two-norm initial, final = 1.94024 2.00762e-11 Force max component initial, final = 1.78097 1.1944e-11 Final line search alpha, max atom move = 1 1.1944e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.366 | 28.366 | 28.366 | 0.0 | 90.86 Neigh | 0.87538 | 0.87538 | 0.87538 | 0.0 | 2.80 Comm | 0.44428 | 0.44428 | 0.44428 | 0.0 | 1.42 Output | 0.020825 | 0.020825 | 0.020825 | 0.0 | 0.07 Modify | 0.0021594 | 0.0021594 | 0.0021594 | 0.0 | 0.01 Other | | 1.51 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146342 -491.12055 -491.12055 -450.90043 451.75844 371.25467 -2175.7144 -491.12055 0 146400 -491.13021 -491.13021 -3.3891561 -15.743559 -1.8049072 7.3809981 -491.13021 0 146500 -491.13056 -491.13056 -0.91651257 2.1352561 -1.987119 -2.8976748 -491.13056 0 146600 -491.13056 -491.13056 3.205185 2.8231568 2.4813036 4.3110947 -491.13056 0 146700 -491.13056 -491.13056 0.36473201 0.51314455 0.87538723 -0.29433575 -491.13056 0 146800 -491.13056 -491.13056 -0.17695846 0.076516111 -0.24454079 -0.36285071 -491.13056 0 146900 -491.13056 -491.13056 -0.11611818 -0.41179704 -0.074952092 0.13839459 -491.13056 0 147000 -491.13056 -491.13056 -0.39585511 -0.50672331 -0.51753322 -0.16330881 -491.13056 0 147100 -491.13056 -491.13056 0.02781098 0.098220565 -0.049807673 0.035020048 -491.13056 0 147200 -491.13056 -491.13056 -8.337737e-05 -0.0021883336 -0.0023865641 0.0043247656 -491.13056 0 147300 -491.13056 -491.13056 7.6359046e-07 6.3418677e-05 -6.6171724e-05 5.043819e-06 -491.13056 0 147400 -491.13056 -491.13056 1.483197e-07 2.2343016e-07 7.5052713e-08 1.4647624e-07 -491.13056 0 147421 -491.13056 -491.13056 -1.1869997e-07 -7.420989e-08 -1.1945548e-07 -1.6243454e-07 -491.13056 0 Loop time of 36.7189 on 1 procs for 1079 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.120546235 -491.130559053 -491.130559053 Force two-norm initial, final = 1.87371 3.28048e-10 Force max component initial, final = 1.72365 1.28715e-10 Final line search alpha, max atom move = 1 1.28715e-10 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.036 | 33.036 | 33.036 | 0.0 | 89.97 Neigh | 0.95897 | 0.95897 | 0.95897 | 0.0 | 2.61 Comm | 0.76716 | 0.76716 | 0.76716 | 0.0 | 2.09 Output | 0.020986 | 0.020986 | 0.020986 | 0.0 | 0.06 Modify | 0.0025449 | 0.0025449 | 0.0025449 | 0.0 | 0.01 Other | | 1.933 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147421 -491.32884 -491.32884 -419.95284 276.25151 459.50449 -1995.6145 -491.32884 0 147500 -491.33733 -491.33733 -119.45645 -108.39743 -74.468692 -175.50323 -491.33733 0 147600 -491.33752 -491.33752 1.9385375 -0.68058296 1.8529043 4.6432912 -491.33752 0 147700 -491.33752 -491.33752 -0.30073226 1.5002626 -4.0276001 1.6251407 -491.33752 0 147800 -491.33752 -491.33752 -0.00058939111 -0.00051516072 0.00010576469 -0.0013587773 -491.33752 0 147900 -491.33752 -491.33752 -1.4751458e-05 -1.6617586e-05 -1.4743173e-05 -1.2893614e-05 -491.33752 0 148000 -491.33752 -491.33752 -1.8633201e-08 -1.6404551e-08 -1.0631332e-08 -2.8863721e-08 -491.33752 0 148100 -491.33752 -491.33752 -3.3588845e-09 3.3855002e-08 -6.2371975e-08 1.844032e-08 -491.33752 0 148163 -491.33752 -491.33752 -4.0194076e-09 -6.1207378e-09 -8.1520899e-10 -5.1222759e-09 -491.33752 0 Loop time of 25.5895 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.328838668 -491.337518846 -491.337518846 Force two-norm initial, final = 1.72012 8.1285e-12 Force max component initial, final = 1.58049 4.84541e-12 Final line search alpha, max atom move = 1 4.84541e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.605 | 22.605 | 22.605 | 0.0 | 88.34 Neigh | 0.90458 | 0.90458 | 0.90458 | 0.0 | 3.53 Comm | 0.70977 | 0.70977 | 0.70977 | 0.0 | 2.77 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0018137 | 0.0018137 | 0.0018137 | 0.0 | 0.01 Other | | 1.368 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148163 -491.51037 -491.51037 -362.71905 65.860735 555.36816 -1709.386 -491.51037 0 148200 -491.51652 -491.51652 48.200562 322.4303 -146.37388 -31.454739 -491.51652 0 148300 -491.51691 -491.51691 -4.440789 -6.8514018 -5.4441323 -1.026833 -491.51691 0 148400 -491.51691 -491.51691 1.2246527 -0.62307831 4.4291629 -0.13212639 -491.51691 0 148500 -491.51691 -491.51691 -0.30760225 -0.85446191 1.3647097 -1.4330545 -491.51691 0 148600 -491.51691 -491.51691 0.0060061257 -0.12075935 0.34256167 -0.20378395 -491.51691 0 148700 -491.51691 -491.51691 -0.00010865798 0.00053555349 -0.00026077031 -0.00060075711 -491.51691 0 148800 -491.51691 -491.51691 -0.0002260189 -1.219008e-05 -0.00015992878 -0.00050593784 -491.51691 0 148900 -491.51691 -491.51691 -2.0199314e-06 -1.2020434e-06 -2.171265e-06 -2.6864857e-06 -491.51691 0 149000 -491.51691 -491.51691 4.8866558e-09 2.2107591e-08 2.6647795e-08 -3.4095418e-08 -491.51691 0 149100 -491.51691 -491.51691 -9.3844796e-09 -1.5794191e-08 -7.567504e-09 -4.7917436e-09 -491.51691 0 149107 -491.51691 -491.51691 -1.85752e-09 -2.7621557e-09 -4.8986978e-09 2.0882934e-09 -491.51691 0 Loop time of 32.3349 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.510367916 -491.516913357 -491.516913357 Force two-norm initial, final = 1.49619 7.34268e-12 Force max component initial, final = 1.35344 3.87719e-12 Final line search alpha, max atom move = 1 3.87719e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.387 | 29.387 | 29.387 | 0.0 | 90.88 Neigh | 0.96644 | 0.96644 | 0.96644 | 0.0 | 2.99 Comm | 0.58465 | 0.58465 | 0.58465 | 0.0 | 1.81 Output | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.00 Modify | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.07 Other | | 1.374 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149107 -491.65375 -491.65375 -290.12305 -180.24876 651.25345 -1341.3739 -491.65375 0 149200 -491.65777 -491.65777 -133.58107 -157.41837 -152.30311 -91.021731 -491.65777 0 149300 -491.65787 -491.65787 4.7810198 3.309214 13.827212 -2.7933672 -491.65787 0 149400 -491.65787 -491.65787 -0.51727311 -0.82787991 -0.11152934 -0.61241008 -491.65787 0 149500 -491.65787 -491.65787 -0.012127987 0.011835356 0.28917727 -0.33739659 -491.65787 0 149600 -491.65787 -491.65787 -0.0028707851 -0.0043786493 -0.0018634455 -0.0023702604 -491.65787 0 149648 -491.65787 -491.65787 3.8801645e-05 2.9370223e-06 2.1068158e-05 9.2399755e-05 -491.65787 0 Loop time of 18.8166 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.653747383 -491.657867602 -491.657867602 Force two-norm initial, final = 1.24287 8.99995e-08 Force max component initial, final = 1.06182 7.31568e-08 Final line search alpha, max atom move = 1 7.31568e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.751 | 16.751 | 16.751 | 0.0 | 89.02 Neigh | 0.76143 | 0.76143 | 0.76143 | 0.0 | 4.05 Comm | 0.35594 | 0.35594 | 0.35594 | 0.0 | 1.89 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.01 Other | | 0.9463 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149648 -491.75106 -491.75106 -197.35917 -427.4434 737.6211 -902.25522 -491.75106 0 149700 -491.7529 -491.7529 38.122076 112.8442 30.909051 -29.387028 -491.7529 0 149800 -491.75304 -491.75304 -3.0796681 -3.5757049 -2.9634173 -2.6998822 -491.75304 0 149900 -491.75305 -491.75305 3.745354 3.3611187 2.944364 4.9305793 -491.75305 0 150000 -491.75305 -491.75305 1.8508041 3.7590462 1.7426507 0.050715475 -491.75305 0 150100 -491.75305 -491.75305 0.033372983 -0.53651439 0.33556012 0.30107322 -491.75305 0 150200 -491.75305 -491.75305 0.00037407448 -0.00086486046 0.00019885893 0.001788225 -491.75305 0 150300 -491.75305 -491.75305 5.284551e-05 0.00014645058 -7.8274829e-05 9.0360779e-05 -491.75305 0 150400 -491.75305 -491.75305 -2.4408461e-05 -1.2070913e-05 -3.633617e-05 -2.4818299e-05 -491.75305 0 150478 -491.75305 -491.75305 3.0111269e-09 1.7221787e-08 2.4903947e-09 -1.0678801e-08 -491.75305 0 Loop time of 28.598 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.751063016 -491.753047134 -491.753047134 Force two-norm initial, final = 1.01295 2.12389e-11 Force max component initial, final = 0.714096 1.36308e-11 Final line search alpha, max atom move = 1 1.36308e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.535 | 25.535 | 25.535 | 0.0 | 89.29 Neigh | 1.1303 | 1.1303 | 1.1303 | 0.0 | 3.95 Comm | 0.60547 | 0.60547 | 0.60547 | 0.0 | 2.12 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.01 Other | | 1.325 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150478 -491.79967 -491.79967 -105.06692 -663.74325 801.32921 -452.78671 -491.79967 0 150500 -491.80028 -491.80028 -84.70817 9.2648905 -169.86894 -93.52046 -491.80028 0 150600 -491.80034 -491.80034 -0.87894489 -0.0038866187 -3.5709508 0.93800269 -491.80034 0 150700 -491.80034 -491.80034 -0.33914542 1.2716508 -0.80745675 -1.4816303 -491.80034 0 150800 -491.80034 -491.80034 0.50962634 -0.059242915 0.74705764 0.84106429 -491.80034 0 150900 -491.80034 -491.80034 -0.020160284 0.41081789 -0.39836026 -0.072938487 -491.80034 0 151000 -491.80034 -491.80034 -0.056348533 -0.054074912 -0.070149094 -0.044821593 -491.80034 0 151100 -491.80034 -491.80034 0.0015338681 -0.0016534967 0.0046610794 0.0015940216 -491.80034 0 151200 -491.80034 -491.80034 4.5804618e-07 6.3634326e-05 -6.3252588e-05 9.9240101e-07 -491.80034 0 151300 -491.80034 -491.80034 -1.8094762e-07 -3.1496096e-07 -1.6393981e-09 -2.2624252e-07 -491.80034 0 151356 -491.80034 -491.80034 1.7675164e-08 3.8272566e-11 3.1972267e-08 2.1014951e-08 -491.80034 0 Loop time of 29.5462 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 = -491.79967295 -491.800338832 -491.800338832 Force two-norm initial, final = 0.906886 3.11425e-11 Force max component initial, final = 0.634147 2.52921e-11 Final line search alpha, max atom move = 1 2.52921e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.054 | 27.054 | 27.054 | 0.0 | 91.56 Neigh | 0.42312 | 0.42312 | 0.42312 | 0.0 | 1.43 Comm | 0.60297 | 0.60297 | 0.60297 | 0.0 | 2.04 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.0020657 | 0.0020657 | 0.0020657 | 0.0 | 0.01 Other | | 1.464 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 151356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151356 -491.80309 -491.80309 -4.712617 -828.95119 839.26924 -24.455897 -491.80309 0 151400 -491.80334 -491.80334 -0.55647427 6.5419342 -10.991563 2.7802061 -491.80334 0 151500 -491.80334 -491.80334 1.814807 -0.35380302 3.6888899 2.109334 -491.80334 0 151600 -491.80334 -491.80334 -0.024947303 0.012070742 0.58765003 -0.67456268 -491.80334 0 151700 -491.80334 -491.80334 -0.081270478 -0.11406031 -0.15404588 0.024294754 -491.80334 0 151800 -491.80334 -491.80334 -0.0012304996 -0.011034459 0.010667898 -0.0033249386 -491.80334 0 151900 -491.80334 -491.80334 2.1916479e-05 -0.00027778852 0.00031304271 3.0495252e-05 -491.80334 0 152000 -491.80334 -491.80334 4.599857e-06 1.6960754e-05 1.3315649e-06 -4.4927476e-06 -491.80334 0 152100 -491.80334 -491.80334 6.4005046e-07 1.0096377e-06 3.7403254e-07 5.3648116e-07 -491.80334 0 152185 -491.80334 -491.80334 -8.0417149e-09 -1.6588575e-08 -3.8212353e-09 -3.7153343e-09 -491.80334 0 Loop time of 27.5135 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 = -491.80308521 -491.803343031 -491.803343031 Force two-norm initial, final = 0.934193 2.2534e-11 Force max component initial, final = 0.664133 1.31314e-11 Final line search alpha, max atom move = 1 1.31314e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.603 | 25.603 | 25.603 | 0.0 | 93.05 Neigh | 0.075898 | 0.075898 | 0.075898 | 0.0 | 0.28 Comm | 0.51183 | 0.51183 | 0.51183 | 0.0 | 1.86 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 0.01 Other | | 1.321 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 152185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152185 -491.75871 -491.75871 95.794332 -4.9558324 -135.82123 428.16005 -491.75871 0 152200 -491.75905 -491.75905 -9.2701745 18.763803 -44.696372 -1.8779548 -491.75905 0 152300 -491.75912 -491.75912 1.6734372 2.1991438 0.53837939 2.2827884 -491.75912 0 152400 -491.75912 -491.75912 -1.1481721 -1.0997764 -0.72201939 -1.6227207 -491.75912 0 152500 -491.75912 -491.75912 -0.14202928 -0.0049511539 -0.2065698 -0.2145669 -491.75912 0 152600 -491.75912 -491.75912 -0.0048428952 -0.0037017783 -0.0066386686 -0.0041882385 -491.75912 0 152700 -491.75912 -491.75912 -6.1118433e-05 -7.285581e-05 -8.7850184e-05 -2.2649304e-05 -491.75912 0 152800 -491.75912 -491.75912 -1.072148e-06 -7.9711452e-07 -1.4267498e-06 -9.9257973e-07 -491.75912 0 152900 -491.75912 -491.75912 3.5159411e-09 6.5427895e-09 1.403319e-09 2.6017149e-09 -491.75912 0 152949 -491.75912 -491.75912 5.7185498e-09 7.1887207e-09 -3.0351324e-09 1.3002061e-08 -491.75912 0 Loop time of 25.6973 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.758711443 -491.759123963 -491.759123963 Force two-norm initial, final = 0.374073 1.4714e-11 Force max component initial, final = 0.338812 1.02881e-11 Final line search alpha, max atom move = 1 1.02881e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.703 | 23.703 | 23.703 | 0.0 | 92.24 Neigh | 0.20846 | 0.20846 | 0.20846 | 0.0 | 0.81 Comm | 0.55039 | 0.55039 | 0.55039 | 0.0 | 2.14 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.022128 | 0.022128 | 0.022128 | 0.0 | 0.09 Other | | 1.213 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 152949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152949 -491.71648 -491.71648 88.351976 -931.97401 785.00227 412.02766 -491.71648 0 153000 -491.71709 -491.71709 -10.737969 13.746458 -28.642254 -17.31811 -491.71709 0 153100 -491.7171 -491.7171 -5.5059932 -1.0284655 -13.491426 -1.9980883 -491.7171 0 153200 -491.7171 -491.7171 -0.71414569 0.26111494 -1.1645522 -1.2389998 -491.7171 0 153300 -491.7171 -491.7171 -0.020101857 -0.010930215 -0.027353017 -0.02202234 -491.7171 0 153400 -491.7171 -491.7171 5.5376235e-05 0.00010614607 3.2036401e-05 2.7946232e-05 -491.7171 0 153500 -491.7171 -491.7171 -1.9484247e-07 -2.1764071e-07 -1.7245466e-07 -1.9443205e-07 -491.7171 0 153589 -491.7171 -491.7171 2.1604889e-08 4.747671e-08 -3.443428e-08 5.1772236e-08 -491.7171 0 Loop time of 21.9981 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.716476939 -491.71710357 -491.71710357 Force two-norm initial, final = 1.02433 6.82895e-11 Force max component initial, final = 0.737529 4.0968e-11 Final line search alpha, max atom move = 1 4.0968e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.95 | 19.95 | 19.95 | 0.0 | 90.69 Neigh | 0.68696 | 0.68696 | 0.68696 | 0.0 | 3.12 Comm | 0.3039 | 0.3039 | 0.3039 | 0.0 | 1.38 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.01 Other | | 1.056 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153589 -491.65058 -491.65058 143.21307 -961.45715 745.38043 645.71594 -491.65058 0 153600 -491.65152 -491.65152 -100.97613 -230.93453 102.22373 -174.21759 -491.65152 0 153700 -491.65171 -491.65171 -1.0499267 -7.5930564 9.4200909 -4.9768148 -491.65171 0 153800 -491.65171 -491.65171 -0.21623314 -0.10911402 -0.31240638 -0.22717904 -491.65171 0 153900 -491.65171 -491.65171 -0.27379517 -0.47464283 -0.13556587 -0.21117681 -491.65171 0 154000 -491.65171 -491.65171 0.00047121609 0.0030902655 0.006537805 -0.0082144223 -491.65171 0 154100 -491.65171 -491.65171 6.2188894e-07 3.5652605e-07 9.2068075e-07 5.8846003e-07 -491.65171 0 154200 -491.65171 -491.65171 2.7252256e-09 -1.1965501e-09 5.0777631e-09 4.2944639e-09 -491.65171 0 154258 -491.65171 -491.65171 6.2879249e-09 8.8069545e-09 5.4675846e-09 4.5892355e-09 -491.65171 0 Loop time of 22.707 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.650575876 -491.651706641 -491.651706641 Force two-norm initial, final = 1.10393 9.35221e-12 Force max component initial, final = 0.760897 6.97304e-12 Final line search alpha, max atom move = 1 6.97304e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.658 | 20.658 | 20.658 | 0.0 | 90.98 Neigh | 0.47524 | 0.47524 | 0.47524 | 0.0 | 2.09 Comm | 0.44758 | 0.44758 | 0.44758 | 0.0 | 1.97 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.01 Other | | 1.124 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 154258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154258 -491.57325 -491.57325 165.29565 -931.59494 672.51252 754.96938 -491.57325 0 154300 -491.57462 -491.57462 30.386874 87.355472 11.144102 -7.3389505 -491.57462 0 154400 -491.57467 -491.57467 -0.081563957 0.58192554 -0.038869496 -0.78774791 -491.57467 0 154500 -491.57467 -491.57467 0.73044734 -0.092178697 1.1211687 1.162352 -491.57467 0 154600 -491.57467 -491.57467 -0.14816108 -0.17645543 -0.20998009 -0.058047697 -491.57467 0 154700 -491.57467 -491.57467 -0.0012465537 -0.0017933079 0.00038691742 -0.0023332707 -491.57467 0 154800 -491.57467 -491.57467 -5.1294369e-07 -1.8581711e-06 -1.0103312e-08 3.2944339e-07 -491.57467 0 154839 -491.57467 -491.57467 8.742355e-07 1.4314137e-06 8.3252884e-07 3.5876398e-07 -491.57467 0 Loop time of 20.1248 on 1 procs for 581 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 = -491.573251584 -491.574671401 -491.574671401 Force two-norm initial, final = 1.1073 1.40616e-09 Force max component initial, final = 0.737322 1.13342e-09 Final line search alpha, max atom move = 1 1.13342e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.235 | 18.235 | 18.235 | 0.0 | 90.61 Neigh | 0.60092 | 0.60092 | 0.60092 | 0.0 | 2.99 Comm | 0.38147 | 0.38147 | 0.38147 | 0.0 | 1.90 Output | 0.020745 | 0.020745 | 0.020745 | 0.0 | 0.10 Modify | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.11 Other | | 0.8646 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154839 -491.49534 -491.49534 171.72692 -835.73776 578.49021 772.4283 -491.49534 0 154900 -491.49671 -491.49671 0.87835209 9.037737 3.7088106 -10.111491 -491.49671 0 155000 -491.49674 -491.49674 0.5518572 1.3318873 2.9265048 -2.6028205 -491.49674 0 155100 -491.49674 -491.49674 1.2163823 0.8477271 2.4670546 0.33436509 -491.49674 0 155200 -491.49674 -491.49674 0.4191031 0.62820129 0.30023188 0.32887612 -491.49674 0 155300 -491.49674 -491.49674 0.0033386906 0.0079224304 -0.0098707667 0.011964408 -491.49674 0 155400 -491.49674 -491.49674 -0.00033744809 -0.00075829941 -0.00026962155 1.557668e-05 -491.49674 0 155500 -491.49674 -491.49674 -7.5038435e-07 -2.1669993e-07 1.5598496e-06 -3.5943027e-06 -491.49674 0 155600 -491.49674 -491.49674 6.7911094e-09 -2.3276552e-08 1.7473978e-08 2.6175903e-08 -491.49674 0 155633 -491.49674 -491.49674 5.5140197e-08 9.8750717e-08 1.1482907e-08 5.5186968e-08 -491.49674 0 Loop time of 27.2694 on 1 procs for 794 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 = -491.495341883 -491.49673769 -491.49673769 Force two-norm initial, final = 1.03159 9.05276e-11 Force max component initial, final = 0.661516 7.81963e-11 Final line search alpha, max atom move = 1 7.81963e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.861 | 24.861 | 24.861 | 0.0 | 91.17 Neigh | 0.51176 | 0.51176 | 0.51176 | 0.0 | 1.88 Comm | 0.45742 | 0.45742 | 0.45742 | 0.0 | 1.68 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 0.01 Other | | 1.437 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155633 -491.4257 -491.4257 151.88779 -699.17476 465.42685 689.41126 -491.4257 0 155700 -491.42677 -491.42677 -2.5458102 -21.300735 14.003205 -0.33990136 -491.42677 0 155800 -491.42679 -491.42679 0.34646223 -0.61806666 4.4502519 -2.7927986 -491.42679 0 155900 -491.42679 -491.42679 0.39518787 0.13829874 0.85255131 0.19471357 -491.42679 0 156000 -491.42679 -491.42679 0.072608 0.38746957 -0.017192137 -0.15245343 -491.42679 0 156100 -491.42679 -491.42679 -4.5471984e-05 -0.00045674477 -0.00037688437 0.00069721319 -491.42679 0 156200 -491.42679 -491.42679 -5.9579554e-06 -6.7648262e-05 3.2674725e-05 1.7099671e-05 -491.42679 0 156300 -491.42679 -491.42679 -2.6292374e-07 -2.360004e-06 -7.4568576e-07 2.3169185e-06 -491.42679 0 156362 -491.42679 -491.42679 6.7384294e-07 5.7276747e-07 -1.5057454e-07 1.5993359e-06 -491.42679 0 Loop time of 24.6469 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.42569611 -491.426788621 -491.426788621 Force two-norm initial, final = 0.880073 1.35911e-09 Force max component initial, final = 0.553475 1.26595e-09 Final line search alpha, max atom move = 1 1.26595e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.39 | 22.39 | 22.39 | 0.0 | 90.84 Neigh | 0.67456 | 0.67456 | 0.67456 | 0.0 | 2.74 Comm | 0.56552 | 0.56552 | 0.56552 | 0.0 | 2.29 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0016773 | 0.0016773 | 0.0016773 | 0.0 | 0.01 Other | | 1.014 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156362 -491.37097 -491.37097 118.43394 -527.63677 338.92526 544.01334 -491.37097 0 156400 -491.37159 -491.37159 -13.65856 -0.44350039 -10.355735 -30.176445 -491.37159 0 156500 -491.37164 -491.37164 1.4970943 1.351719 1.5254143 1.6141496 -491.37164 0 156600 -491.37164 -491.37164 -0.61643267 -0.58988418 -0.43313527 -0.82627856 -491.37164 0 156700 -491.37164 -491.37164 -0.042431055 -0.061143873 -0.056377963 -0.0097713294 -491.37164 0 156800 -491.37164 -491.37164 -6.5513136e-05 -0.00010795994 -6.9949051e-05 -1.8630412e-05 -491.37164 0 156880 -491.37164 -491.37164 -1.2873396e-05 -1.6294376e-05 -8.3127725e-06 -1.4013039e-05 -491.37164 0 Loop time of 17.859 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.370965684 -491.371637391 -491.371637391 Force two-norm initial, final = 0.673404 1.83743e-08 Force max component initial, final = 0.430686 1.29032e-08 Final line search alpha, max atom move = 1 1.29032e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.009 | 16.009 | 16.009 | 0.0 | 89.64 Neigh | 0.56875 | 0.56875 | 0.56875 | 0.0 | 3.18 Comm | 0.37571 | 0.37571 | 0.37571 | 0.0 | 2.10 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.01 Other | | 0.9037 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156880 -491.33571 -491.33571 76.636322 -328.85938 209.09541 349.67294 -491.33571 0 156900 -491.33596 -491.33596 15.393888 35.663891 10.161969 0.35580245 -491.33596 0 157000 -491.33599 -491.33599 1.9407158 7.7071497 -0.82045545 -1.0645468 -491.33599 0 157100 -491.33599 -491.33599 0.39631878 0.39395803 0.39871089 0.39628743 -491.33599 0 157200 -491.33599 -491.33599 -0.19864388 -0.31377085 0.003679858 -0.28584066 -491.33599 0 157300 -491.33599 -491.33599 0.0087733211 0.027213617 -0.0057654261 0.0048717726 -491.33599 0 157400 -491.33599 -491.33599 -7.3013971e-07 -7.9680627e-06 6.4828135e-06 -7.0516993e-07 -491.33599 0 157500 -491.33599 -491.33599 4.4529178e-09 -1.9585591e-08 -5.2940156e-08 8.58845e-08 -491.33599 0 157600 -491.33599 -491.33599 -3.0504856e-09 -4.3969706e-10 -8.9015077e-09 1.897478e-10 -491.33599 0 157700 -491.33599 -491.33599 -5.3496853e-09 -6.9841102e-09 -1.8999636e-09 -7.1649822e-09 -491.33599 0 157703 -491.33599 -491.33599 -1.7129899e-09 8.7235866e-10 -5.0067117e-09 -1.0046166e-09 -491.33599 0 Loop time of 27.6636 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.335705984 -491.335987358 -491.335987358 Force two-norm initial, final = 0.425355 5.12272e-12 Force max component initial, final = 0.276849 3.96391e-12 Final line search alpha, max atom move = 1 3.96391e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.468 | 25.468 | 25.468 | 0.0 | 92.06 Neigh | 0.27752 | 0.27752 | 0.27752 | 0.0 | 1.00 Comm | 0.62128 | 0.62128 | 0.62128 | 0.0 | 2.25 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.022352 | 0.022352 | 0.022352 | 0.0 | 0.08 Other | | 1.274 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 157703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157703 -491.32259 -491.32259 30.749794 -121.7001 78.27321 135.67627 -491.32259 0 157800 -491.32264 -491.32264 0.9446236 -0.048563628 1.7954495 1.0869849 -491.32264 0 157900 -491.32264 -491.32264 0.55583119 1.7741792 0.096385923 -0.20307157 -491.32264 0 158000 -491.32264 -491.32264 0.78157692 0.37887131 1.2054476 0.76041186 -491.32264 0 158100 -491.32264 -491.32264 0.079240575 0.25224376 0.093273349 -0.10779538 -491.32264 0 158200 -491.32264 -491.32264 0.00016877763 0.00016072413 0.00017324708 0.00017236167 -491.32264 0 158300 -491.32264 -491.32264 6.1849707e-06 1.6571544e-06 1.1162954e-05 5.734804e-06 -491.32264 0 158400 -491.32264 -491.32264 -8.3519084e-09 -8.8867875e-08 3.1687876e-07 -2.5306661e-07 -491.32264 0 158402 -491.32264 -491.32264 -8.7388495e-09 -1.8537023e-08 -9.6702347e-09 1.9907088e-09 -491.32264 0 Loop time of 23.2322 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 = -491.322594347 -491.322641463 -491.322641463 Force two-norm initial, final = 0.161802 4.48414e-11 Force max component initial, final = 0.107425 1.4678e-11 Final line search alpha, max atom move = 1 1.4678e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.671 | 21.671 | 21.671 | 0.0 | 93.28 Neigh | 0.075953 | 0.075953 | 0.075953 | 0.0 | 0.33 Comm | 0.44537 | 0.44537 | 0.44537 | 0.0 | 1.92 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.017952 | 0.017952 | 0.017952 | 0.0 | 0.08 Other | | 1.021 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158402 -491.33258 -491.33258 -23.481088 92.287015 -61.659735 -101.07054 -491.33258 0 158500 -491.33261 -491.33261 1.0430151 -1.0364812 0.96731847 3.1982081 -491.33261 0 158600 -491.33261 -491.33261 3.8326913 4.0831683 3.5246033 3.8903021 -491.33261 0 158700 -491.33261 -491.33261 -0.040152391 -0.29771185 -0.021452996 0.19870767 -491.33261 0 158800 -491.33261 -491.33261 0.0084558759 0.0077585608 0.008489866 0.0091192009 -491.33261 0 158806 -491.33261 -491.33261 -0.00024863248 -0.0034234354 -0.00065856383 0.0033361017 -491.33261 0 Loop time of 13.5651 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.332580333 -491.332610551 -491.332610551 Force two-norm initial, final = 0.122923 1.05069e-05 Force max component initial, final = 0.0800264 2.84391e-06 Final line search alpha, max atom move = 1 2.84391e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.585 | 12.585 | 12.585 | 0.0 | 92.78 Neigh | 0.047183 | 0.047183 | 0.047183 | 0.0 | 0.35 Comm | 0.28513 | 0.28513 | 0.28513 | 0.0 | 2.10 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.01 Other | | 0.6463 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 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 : 158806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158806 -491.3649 -491.3649 -64.785535 303.41216 -186.67426 -311.09451 -491.3649 0 158900 -491.36513 -491.36513 -7.0306999 -7.2991577 -13.471393 -0.32154904 -491.36513 0 159000 -491.36513 -491.36513 -0.1683791 0.55737688 -1.1663477 0.1038335 -491.36513 0 159100 -491.36513 -491.36513 0.020396994 0.090178034 -0.0038759272 -0.025111125 -491.36513 0 159151 -491.36513 -491.36513 -0.020614633 -0.031441661 -0.012270104 -0.018132133 -491.36513 0 Loop time of 11.9684 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.364898113 -491.365130491 -491.365130491 Force two-norm initial, final = 0.384269 3.34907e-05 Force max component initial, final = 0.246317 2.48912e-05 Final line search alpha, max atom move = 1 2.48912e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 90.60 Neigh | 0.42372 | 0.42372 | 0.42372 | 0.0 | 3.54 Comm | 0.15992 | 0.15992 | 0.15992 | 0.0 | 1.34 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.01 Other | | 0.5403 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159151 -491.41707 -491.41707 -105.54364 496.60256 -312.63415 -500.59934 -491.41707 0 159200 -491.41764 -491.41764 -7.5563071 -4.9888319 -13.59982 -4.0802692 -491.41764 0 159300 -491.41766 -491.41766 -2.3872454 -3.2182674 -3.2431833 -0.70028548 -491.41766 0 159400 -491.41766 -491.41766 -1.8850624 -3.1970749 -2.3394687 -0.11864356 -491.41766 0 159500 -491.41766 -491.41766 1.2340263 1.4997036 1.2757235 0.92665173 -491.41766 0 159600 -491.41766 -491.41766 -0.020671855 -0.025072255 0.041575986 -0.078519296 -491.41766 0 159700 -491.41766 -491.41766 0.00073679616 0.00010097379 0.00099750912 0.0011119056 -491.41766 0 159784 -491.41766 -491.41766 6.2400699e-05 4.1359468e-05 0.00026257233 -0.0001167297 -491.41766 0 Loop time of 21.3446 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 = -491.4170652 -491.417660714 -491.417660714 Force two-norm initial, final = 0.625835 2.35008e-07 Force max component initial, final = 0.396347 2.079e-07 Final line search alpha, max atom move = 1 2.079e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 91.11 Neigh | 0.27742 | 0.27742 | 0.27742 | 0.0 | 1.30 Comm | 0.49102 | 0.49102 | 0.49102 | 0.0 | 2.30 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.01 Other | | 1.126 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159784 -491.48479 -491.48479 -141.99352 664.52487 -434.89356 -655.61188 -491.48479 0 159800 -491.48567 -491.48567 -2.2383596 -25.362886 28.187688 -9.5398815 -491.48567 0 159900 -491.4858 -491.4858 0.19697625 14.53445 -4.1713716 -9.77215 -491.4858 0 160000 -491.4858 -491.4858 -0.39302106 1.2845378 -2.7849466 0.3213456 -491.4858 0 160100 -491.4858 -491.4858 0.13244702 0.062538628 0.033645635 0.30115679 -491.4858 0 160200 -491.4858 -491.4858 -2.5994529e-08 3.0374517e-06 -5.3100297e-06 2.1945944e-06 -491.4858 0 160300 -491.4858 -491.4858 1.8228511e-09 1.1324402e-08 -2.4273424e-08 1.8417575e-08 -491.4858 0 160399 -491.4858 -491.4858 -3.9986551e-09 -4.3276472e-09 -4.0821942e-09 -3.586124e-09 -491.4858 0 Loop time of 20.9419 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.484787524 -491.485801374 -491.485801374 Force two-norm initial, final = 0.834137 7.18677e-12 Force max component initial, final = 0.526101 3.42507e-12 Final line search alpha, max atom move = 1 3.42507e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.849 | 18.849 | 18.849 | 0.0 | 90.00 Neigh | 0.58185 | 0.58185 | 0.58185 | 0.0 | 2.78 Comm | 0.37205 | 0.37205 | 0.37205 | 0.0 | 1.78 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.01 Other | | 1.138 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160399 -491.56167 -491.56167 -156.91663 803.65861 -541.02105 -733.38745 -491.56167 0 160400 -491.56189 -491.56189 154.76483 195.91085 8.0872964 260.29635 -491.56189 0 160500 -491.56298 -491.56298 13.167544 -7.0947945 22.719328 23.878098 -491.56298 0 160600 -491.56299 -491.56299 1.7434547 1.2408034 -6.1484935 10.138054 -491.56299 0 160700 -491.56299 -491.56299 -2.1630609 -1.7313625 -3.7827666 -0.97505363 -491.56299 0 160800 -491.56299 -491.56299 0.010705204 -0.086140138 0.044934563 0.073321187 -491.56299 0 160900 -491.56299 -491.56299 0.005524418 0.012127853 0.004200445 0.000244956 -491.56299 0 161000 -491.56299 -491.56299 2.7541018e-08 7.1650281e-06 -8.910751e-06 1.828346e-06 -491.56299 0 161100 -491.56299 -491.56299 1.9868628e-06 1.0179508e-06 1.3882493e-06 3.5543883e-06 -491.56299 0 161200 -491.56299 -491.56299 9.3418454e-09 5.3648084e-08 4.5335345e-08 -7.0957893e-08 -491.56299 0 161236 -491.56299 -491.56299 -8.3148932e-09 9.7730702e-09 -2.5432021e-10 -3.446343e-08 -491.56299 0 Loop time of 28.8256 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.561669517 -491.56299019 -491.56299019 Force two-norm initial, final = 0.982216 2.92935e-11 Force max component initial, final = 0.636198 2.72849e-11 Final line search alpha, max atom move = 1 2.72849e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.796 | 25.796 | 25.796 | 0.0 | 89.49 Neigh | 1.018 | 1.018 | 1.018 | 0.0 | 3.53 Comm | 0.56416 | 0.56416 | 0.56416 | 0.0 | 1.96 Output | 0.020848 | 0.020848 | 0.020848 | 0.0 | 0.07 Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.08 Other | | 1.405 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161236 -491.63924 -491.63924 -160.43258 896.35258 -638.87545 -738.77487 -491.63924 0 161300 -491.64062 -491.64062 2.5313786 11.001279 -2.7164078 -0.69073557 -491.64062 0 161400 -491.64064 -491.64064 -0.049460135 -0.25568994 0.11209796 -0.0047884234 -491.64064 0 161500 -491.64064 -491.64064 0.026051933 -0.046953948 0.18104663 -0.055936882 -491.64064 0 161600 -491.64064 -491.64064 -0.063250106 -0.10998883 -0.23945672 0.15969524 -491.64064 0 161700 -491.64064 -491.64064 -0.0014551801 -0.010696132 0.0024230337 0.0039075581 -491.64064 0 161800 -491.64064 -491.64064 -0.00041147026 -0.00081189191 -0.00065826627 0.00023574741 -491.64064 0 161900 -491.64064 -491.64064 -3.9294757e-06 -7.4570162e-06 -3.025301e-06 -1.30611e-06 -491.64064 0 162000 -491.64064 -491.64064 -6.3002168e-07 -8.1290174e-08 -1.0870955e-06 -7.2167937e-07 -491.64064 0 162072 -491.64064 -491.64064 1.807327e-09 1.2297479e-08 8.4288724e-10 -7.7183855e-09 -491.64064 0 Loop time of 28.148 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.63924325 -491.640637582 -491.640637582 Force two-norm initial, final = 1.06819 1.38568e-11 Force max component initial, final = 0.709511 9.7298e-12 Final line search alpha, max atom move = 1 9.7298e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.809 | 25.809 | 25.809 | 0.0 | 91.69 Neigh | 0.34751 | 0.34751 | 0.34751 | 0.0 | 1.23 Comm | 0.70373 | 0.70373 | 0.70373 | 0.0 | 2.50 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.002038 | 0.002038 | 0.002038 | 0.0 | 0.01 Other | | 1.285 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162072 -491.70703 -491.70703 -139.85791 939.74534 -715.62428 -643.69479 -491.70703 0 162100 -491.7081 -491.7081 15.282948 1.8662747 27.719886 16.262683 -491.7081 0 162200 -491.70818 -491.70818 10.037377 -2.5871827 15.758728 16.940585 -491.70818 0 162300 -491.70818 -491.70818 0.36380993 1.3653735 -1.0380535 0.76410972 -491.70818 0 162400 -491.70818 -491.70818 0.2693844 -0.74480054 1.0311874 0.52176638 -491.70818 0 162500 -491.70818 -491.70818 0.039150446 0.032660608 0.045963554 0.038827177 -491.70818 0 162600 -491.70818 -491.70818 -0.00044583183 -0.00015136101 -0.00044954087 -0.0007365936 -491.70818 0 162700 -491.70818 -491.70818 -8.6942925e-07 -9.9221766e-07 -3.1542834e-06 1.5382133e-06 -491.70818 0 162746 -491.70818 -491.70818 -1.9658829e-07 -4.098043e-08 -2.9850309e-07 -2.5028136e-07 -491.70818 0 Loop time of 23.0198 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.707030076 -491.70818103 -491.70818103 Force two-norm initial, final = 1.07892 3.28487e-10 Force max component initial, final = 0.74379 2.36308e-10 Final line search alpha, max atom move = 1 2.36308e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.862 | 20.862 | 20.862 | 0.0 | 90.63 Neigh | 0.54957 | 0.54957 | 0.54957 | 0.0 | 2.39 Comm | 0.54655 | 0.54655 | 0.54655 | 0.0 | 2.37 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.01 Other | | 1.059 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162746 -491.75328 -491.75328 -92.915423 922.11964 -766.36895 -434.49696 -491.75328 0 162800 -491.75394 -491.75394 -4.1017516 -7.1851196 -1.6948012 -3.4253339 -491.75394 0 162900 -491.75396 -491.75396 -0.4129812 -0.48780532 -0.64732669 -0.10381159 -491.75396 0 163000 -491.75396 -491.75396 -0.0019682259 -0.028289093 0.058326065 -0.03594165 -491.75396 0 163100 -491.75396 -491.75396 2.5954762e-06 -5.6491087e-05 0.0001063707 -4.2093182e-05 -491.75396 0 163200 -491.75396 -491.75396 3.3915687e-07 2.8285177e-08 5.0062597e-07 4.8855946e-07 -491.75396 0 163300 -491.75396 -491.75396 -4.3641105e-09 -4.4499375e-09 -8.2144705e-09 -4.2792339e-10 -491.75396 0 163349 -491.75396 -491.75396 1.418292e-09 3.2356919e-09 2.297992e-10 7.8938489e-10 -491.75396 0 Loop time of 20.5614 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 = -491.753282251 -491.753960924 -491.753960924 Force two-norm initial, final = 1.01646 3.62273e-12 Force max component initial, final = 0.729781 2.55966e-12 Final line search alpha, max atom move = 1 2.55966e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.434 | 18.434 | 18.434 | 0.0 | 89.65 Neigh | 0.60501 | 0.60501 | 0.60501 | 0.0 | 2.94 Comm | 0.48499 | 0.48499 | 0.48499 | 0.0 | 2.36 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.01 Other | | 1.036 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163349 -491.76625 -491.76625 -28.53702 826.23005 -786.7651 -125.07601 -491.76625 0 163400 -491.76652 -491.76652 -5.2787836 -14.080594 -2.6953965 0.93964007 -491.76652 0 163500 -491.76652 -491.76652 1.3093364 3.3061465 2.4656696 -1.8438069 -491.76652 0 163600 -491.76652 -491.76652 -0.33005278 -0.63882814 -0.49289433 0.14156413 -491.76652 0 163700 -491.76652 -491.76652 0.16155772 0.13081973 0.32264214 0.031211297 -491.76652 0 163800 -491.76652 -491.76652 -0.14542921 -0.31018556 -0.030033968 -0.096068114 -491.76652 0 163900 -491.76652 -491.76652 -0.0042984913 -0.0016398155 -0.0070380032 -0.0042176553 -491.76652 0 164000 -491.76652 -491.76652 -0.00023880063 -0.00031391322 -0.00014749369 -0.00025499499 -491.76652 0 164100 -491.76652 -491.76652 -7.8064109e-05 -7.5002715e-05 -8.1521478e-05 -7.7668134e-05 -491.76652 0 164200 -491.76652 -491.76652 -5.7120451e-08 -1.5772922e-07 2.7423345e-09 -1.6374463e-08 -491.76652 0 164266 -491.76652 -491.76652 1.5337008e-09 3.88138e-09 3.9889849e-09 -3.2692626e-09 -491.76652 0 Loop time of 30.93 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.766247759 -491.766522867 -491.766522867 Force two-norm initial, final = 0.909348 8.8391e-12 Force max component initial, final = 0.653858 3.15776e-12 Final line search alpha, max atom move = 1 3.15776e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.393 | 28.393 | 28.393 | 0.0 | 91.80 Neigh | 0.29022 | 0.29022 | 0.29022 | 0.0 | 0.94 Comm | 0.56951 | 0.56951 | 0.56951 | 0.0 | 1.84 Output | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.00 Modify | 0.0021486 | 0.0021486 | 0.0021486 | 0.0 | 0.01 Other | | 1.674 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 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 : 164266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164266 -491.73626 -491.73626 65.583884 680.41156 -772.28772 288.62781 -491.73626 0 164300 -491.73663 -491.73663 8.4043883 -6.1690768 -3.2845689 34.66681 -491.73663 0 164400 -491.73664 -491.73664 -2.9301762 -6.877376 1.4413764 -3.354529 -491.73664 0 164500 -491.73665 -491.73665 -0.29916692 -0.56738764 2.3319278 -2.6620409 -491.73665 0 164600 -491.73665 -491.73665 -0.0931905 -0.52431688 -0.22626565 0.47101103 -491.73665 0 164700 -491.73665 -491.73665 -0.003070462 -0.0027152134 0.022018467 -0.02851464 -491.73665 0 164800 -491.73665 -491.73665 0.00016806141 -0.00078724025 -0.00064566675 0.0019370912 -491.73665 0 164900 -491.73665 -491.73665 2.0866891e-05 0.00011380854 0.00014333749 -0.00019454535 -491.73665 0 164994 -491.73665 -491.73665 2.9499993e-05 2.6143492e-05 3.4283645e-05 2.8072842e-05 -491.73665 0 Loop time of 24.655 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.736259022 -491.736645649 -491.736645649 Force two-norm initial, final = 0.850268 4.26509e-08 Force max component initial, final = 0.611159 2.71402e-08 Final line search alpha, max atom move = 1 2.71402e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.631 | 22.631 | 22.631 | 0.0 | 91.79 Neigh | 0.31879 | 0.31879 | 0.31879 | 0.0 | 1.29 Comm | 0.48534 | 0.48534 | 0.48534 | 0.0 | 1.97 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.01 Other | | 1.218 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 164994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164994 -491.65794 -491.65794 162.88116 465.9122 -729.34261 752.07387 -491.65794 0 165000 -491.65887 -491.65887 20.888858 31.506467 48.668146 -17.50804 -491.65887 0 165100 -491.65932 -491.65932 0.07324379 3.0627211 0.92078159 -3.7637713 -491.65932 0 165200 -491.65933 -491.65933 -1.7915439 -2.5688468 1.2387634 -4.0445483 -491.65933 0 165300 -491.65933 -491.65933 -0.40099431 0.19320458 -1.4300776 0.033890074 -491.65933 0 165400 -491.65933 -491.65933 0.10875076 0.27310938 1.1199917 -1.0668488 -491.65933 0 165500 -491.65933 -491.65933 -0.039511566 0.0041328496 -0.03480512 -0.087862428 -491.65933 0 165600 -491.65933 -491.65933 1.3012285e-05 -5.0644638e-06 0.00012303497 -7.8933649e-05 -491.65933 0 165700 -491.65933 -491.65933 -4.5328099e-06 -5.6405052e-06 -5.3059114e-06 -2.6520132e-06 -491.65933 0 165800 -491.65933 -491.65933 1.4314673e-08 1.2522699e-08 4.1745596e-08 -1.1324275e-08 -491.65933 0 165898 -491.65933 -491.65933 -1.3441517e-09 3.0239623e-09 -1.3164005e-09 -5.740017e-09 -491.65933 0 Loop time of 30.7133 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.657937847 -491.659326878 -491.659326878 Force two-norm initial, final = 0.931161 6.84558e-12 Force max component initial, final = 0.595184 4.54211e-12 Final line search alpha, max atom move = 1 4.54211e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.213 | 28.213 | 28.213 | 0.0 | 91.86 Neigh | 0.47912 | 0.47912 | 0.47912 | 0.0 | 1.56 Comm | 0.66928 | 0.66928 | 0.66928 | 0.0 | 2.18 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.018463 | 0.018463 | 0.018463 | 0.0 | 0.06 Other | | 1.333 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165898 -491.5318 -491.5318 264.97683 218.30227 -654.49455 1231.1228 -491.5318 0 165900 -491.53214 -491.53214 244.24736 251.2882 451.29038 30.163507 -491.53214 0 166000 -491.53513 -491.53513 10.657365 16.768725 18.235236 -3.0318642 -491.53513 0 166100 -491.53514 -491.53514 -0.70794384 -0.39197095 -0.5465154 -1.1853452 -491.53514 0 166200 -491.53514 -491.53514 0.18528763 0.25855366 0.0069892403 0.29031998 -491.53514 0 166300 -491.53514 -491.53514 0.0082919087 0.028735661 -0.010679843 0.0068199073 -491.53514 0 166400 -491.53514 -491.53514 1.2477925e-06 -1.1515608e-05 4.2620042e-05 -2.7361057e-05 -491.53514 0 166500 -491.53514 -491.53514 -1.58292e-08 -9.5756035e-08 -2.1306574e-08 6.9575009e-08 -491.53514 0 166600 -491.53514 -491.53514 5.6428658e-09 1.5929956e-08 -4.9456314e-09 5.9442725e-09 -491.53514 0 166643 -491.53514 -491.53514 1.6558604e-09 -7.7874498e-10 2.6843542e-09 3.0619721e-09 -491.53514 0 Loop time of 25.6003 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 = -491.53179673 -491.535139256 -491.535139256 Force two-norm initial, final = 1.16675 5.40679e-12 Force max component initial, final = 0.974387 2.42303e-12 Final line search alpha, max atom move = 1 2.42303e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.056 | 23.056 | 23.056 | 0.0 | 90.06 Neigh | 0.77942 | 0.77942 | 0.77942 | 0.0 | 3.04 Comm | 0.66643 | 0.66643 | 0.66643 | 0.0 | 2.60 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0016534 | 0.0016534 | 0.0016534 | 0.0 | 0.01 Other | | 1.096 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 166643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166643 -491.36435 -491.36435 352.84883 -38.898622 -567.40887 1664.854 -491.36435 0 166700 -491.37 -491.37 17.007325 18.370017 16.545952 16.106005 -491.37 0 166800 -491.37018 -491.37018 -5.3773372 -7.6912988 -3.7592617 -4.6814512 -491.37018 0 166900 -491.37018 -491.37018 0.74547676 0.63891514 0.37545931 1.2220558 -491.37018 0 167000 -491.37018 -491.37018 0.011723135 -0.12931414 -0.0066416525 0.1711252 -491.37018 0 167100 -491.37018 -491.37018 0.043262523 0.19812568 -0.014745726 -0.053592388 -491.37018 0 167200 -491.37018 -491.37018 0.0014162575 0.0025712356 0.010364183 -0.0086866461 -491.37018 0 167300 -491.37018 -491.37018 -0.0025360241 -0.0010923544 -0.0054751313 -0.0010405867 -491.37018 0 167400 -491.37018 -491.37018 0.00026362206 0.00030096883 0.0002554847 0.00023441263 -491.37018 0 167480 -491.37018 -491.37018 -5.909824e-10 -3.2241703e-08 -7.1134814e-08 1.0160357e-07 -491.37018 0 Loop time of 28.8227 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 = -491.364351107 -491.370180149 -491.370180149 Force two-norm initial, final = 1.46434 1.62881e-10 Force max component initial, final = 1.31786 8.04101e-11 Final line search alpha, max atom move = 1 8.04101e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.059 | 26.059 | 26.059 | 0.0 | 90.41 Neigh | 0.8323 | 0.8323 | 0.8323 | 0.0 | 2.89 Comm | 0.4577 | 0.4577 | 0.4577 | 0.0 | 1.59 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 0.01 Other | | 1.471 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167480 -491.16636 -491.16636 425.14432 -270.76332 -474.93386 2021.1301 -491.16636 0 167500 -491.17358 -491.17358 305.64837 201.09756 303.22276 412.62479 -491.17358 0 167600 -491.17459 -491.17459 -3.1426702 -0.90866428 -8.4167472 -0.10259926 -491.17459 0 167700 -491.1746 -491.1746 -1.383965 -1.8826352 -2.0451876 -0.22407231 -491.1746 0 167800 -491.1746 -491.1746 -1.225873 -1.4706197 -2.0412047 -0.16579446 -491.1746 0 167900 -491.1746 -491.1746 -0.098079061 -2.1293132 -0.43972177 2.2747978 -491.1746 0 168000 -491.1746 -491.1746 -0.0013349905 -0.0023583158 -0.01074114 0.0090944847 -491.1746 0 168100 -491.1746 -491.1746 0.00110893 -0.00059740049 -0.0030763294 0.00700052 -491.1746 0 168200 -491.1746 -491.1746 8.7470864e-06 2.8985658e-05 3.4745597e-05 -3.7489995e-05 -491.1746 0 168300 -491.1746 -491.1746 -6.5440925e-08 -2.2588067e-07 3.2168309e-07 -2.9212519e-07 -491.1746 0 168385 -491.1746 -491.1746 8.6585649e-10 1.0246596e-08 1.9243958e-09 -9.5734223e-09 -491.1746 0 Loop time of 31.1014 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 = -491.166361157 -491.17459609 -491.17459609 Force two-norm initial, final = 1.74433 1.22134e-11 Force max component initial, final = 1.60021 8.11596e-12 Final line search alpha, max atom move = 1 8.11596e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.077 | 28.077 | 28.077 | 0.0 | 90.27 Neigh | 0.7955 | 0.7955 | 0.7955 | 0.0 | 2.56 Comm | 0.72599 | 0.72599 | 0.72599 | 0.0 | 2.33 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.022482 | 0.022482 | 0.022482 | 0.0 | 0.07 Other | | 1.48 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168385 -490.9506 -490.9506 469.12915 -465.59965 -384.11148 2257.0986 -490.9506 0 168400 -490.95875 -490.95875 114.5446 -39.60414 84.793357 298.44459 -490.95875 0 168500 -490.96048 -490.96048 45.281623 64.673996 9.5466695 61.624203 -490.96048 0 168600 -490.9605 -490.9605 -1.2069975 -2.6140176 1.0512783 -2.0582533 -490.9605 0 168700 -490.9605 -490.9605 -2.1502711 -1.8189885 -2.718487 -1.9133379 -490.9605 0 168800 -490.9605 -490.9605 0.20704873 0.28943418 0.14694867 0.18476333 -490.9605 0 168900 -490.9605 -490.9605 0.040546493 0.067430616 0.12808908 -0.073880217 -490.9605 0 169000 -490.9605 -490.9605 0.034057981 0.057846833 -0.01033897 0.054666081 -490.9605 0 169029 -490.9605 -490.9605 -0.0065487803 -0.027765331 0.020862718 -0.012743728 -490.9605 0 Loop time of 22.5881 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.950601829 -490.960502485 -490.960502485 Force two-norm initial, final = 1.94517 5.42349e-05 Force max component initial, final = 1.78749 2.19995e-05 Final line search alpha, max atom move = 1 2.19995e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.859 | 19.859 | 19.859 | 0.0 | 87.92 Neigh | 1.0349 | 1.0349 | 1.0349 | 0.0 | 4.58 Comm | 0.4717 | 0.4717 | 0.4717 | 0.0 | 2.09 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.021922 | 0.021922 | 0.021922 | 0.0 | 0.10 Other | | 1.201 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169029 -490.72939 -490.72939 492.03951 -598.85274 -296.16402 2371.1353 -490.72939 0 169100 -490.73967 -490.73967 -120.02361 -99.386964 -156.67646 -104.00741 -490.73967 0 169200 -490.73995 -490.73995 -0.26565661 0.52548919 3.4108889 -4.7333479 -490.73995 0 169300 -490.73995 -490.73995 -0.47877664 -2.4712139 0.55529989 0.47958404 -490.73995 0 169400 -490.73995 -490.73995 0.060373259 0.18917009 0.14711692 -0.15516723 -490.73995 0 169500 -490.73995 -490.73995 -0.020654714 -0.052624997 -0.347463 0.33812386 -490.73995 0 169600 -490.73995 -490.73995 -0.11690044 -0.21628691 -0.13257588 -0.0018385314 -490.73995 0 169700 -490.73995 -490.73995 0.014478081 -0.0089282142 -0.089219796 0.14158225 -490.73995 0 169705 -490.73995 -490.73995 0.099422413 0.094407309 0.074360588 0.12949934 -490.73995 0 Loop time of 23.3798 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 = -490.72939226 -490.739948071 -490.739948071 Force two-norm initial, final = 2.04859 0.000194032 Force max component initial, final = 1.87834 0.000102563 Final line search alpha, max atom move = 1 0.000102563 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.972 | 20.972 | 20.972 | 0.0 | 89.70 Neigh | 0.83569 | 0.83569 | 0.83569 | 0.0 | 3.57 Comm | 0.57428 | 0.57428 | 0.57428 | 0.0 | 2.46 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.017926 | 0.017926 | 0.017926 | 0.0 | 0.08 Other | | 0.9798 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169705 -490.51343 -490.51343 487.17265 -675.85102 -227.82018 2365.1892 -490.51343 0 169800 -490.52357 -490.52357 -25.568444 -63.644025 -15.158349 2.0970415 -490.52357 0 169900 -490.52362 -490.52362 -11.238494 -11.324986 -16.425622 -5.9648749 -490.52362 0 170000 -490.52362 -490.52362 -0.66032332 -2.1094208 0.11915827 0.0092926067 -490.52362 0 170100 -490.52362 -490.52362 2.2553339 0.79915284 2.6927275 3.2741213 -490.52362 0 170200 -490.52362 -490.52362 0.0017735244 0.0034195073 0.0048399759 -0.0029389101 -490.52362 0 170300 -490.52362 -490.52362 1.2735622e-05 5.525475e-05 -6.9992677e-06 -1.0048615e-05 -490.52362 0 170400 -490.52362 -490.52362 1.0147027e-06 3.3742093e-06 2.6889703e-08 -3.5699083e-07 -490.52362 0 170500 -490.52362 -490.52362 -4.6600006e-08 -1.1758356e-07 1.0007561e-07 -1.2229207e-07 -490.52362 0 170600 -490.52362 -490.52362 7.8703909e-09 7.4538885e-09 1.7763574e-08 -1.6062902e-09 -490.52362 0 170654 -490.52362 -490.52362 3.9216227e-11 -5.1675678e-10 4.4965131e-09 -3.8621076e-09 -490.52362 0 Loop time of 32.6684 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.513430771 -490.523620323 -490.523620323 Force two-norm initial, final = 2.05184 5.94467e-12 Force max component initial, final = 1.87422 3.56408e-12 Final line search alpha, max atom move = 1 3.56408e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.754 | 29.754 | 29.754 | 0.0 | 91.08 Neigh | 0.84995 | 0.84995 | 0.84995 | 0.0 | 2.60 Comm | 0.51567 | 0.51567 | 0.51567 | 0.0 | 1.58 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.022628 | 0.022628 | 0.022628 | 0.0 | 0.07 Other | | 1.526 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170654 -490.31125 -490.31125 460.24009 -702.79499 -172.24896 2255.7642 -490.31125 0 170700 -490.31986 -490.31986 41.406435 208.65169 -46.610549 -37.821837 -490.31986 0 170800 -490.32028 -490.32028 2.115022 -3.5364441 1.6659923 8.2155178 -490.32028 0 170900 -490.32028 -490.32028 0.58514651 -0.86607014 2.5560992 0.065410429 -490.32028 0 171000 -490.32028 -490.32028 1.3252464 1.2786781 1.7419229 0.95513832 -490.32028 0 171100 -490.32028 -490.32028 0.05343975 0.061575827 -0.00045478307 0.099198207 -490.32028 0 171200 -490.32028 -490.32028 -0.038128814 -0.1062073 -0.0055666577 -0.0026124841 -490.32028 0 171300 -490.32028 -490.32028 0.00031254169 0.00026464887 0.00061521062 5.7765577e-05 -490.32028 0 171330 -490.32028 -490.32028 3.342055e-05 1.0756612e-05 -3.3072222e-05 0.00012257726 -490.32028 0 Loop time of 23.5602 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.311246775 -490.320283871 -490.320283871 Force two-norm initial, final = 1.96532 2.39423e-07 Force max component initial, final = 1.78808 9.71472e-08 Final line search alpha, max atom move = 1 9.71472e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.942 | 20.942 | 20.942 | 0.0 | 88.89 Neigh | 0.93688 | 0.93688 | 0.93688 | 0.0 | 3.98 Comm | 0.5474 | 0.5474 | 0.5474 | 0.0 | 2.32 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.01 Other | | 1.131 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71110 ave 71110 max 71110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71110 Ave neighs/atom = 613.017 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171330 -490.12928 -490.12928 417.82728 -681.28566 -126.66313 2061.4306 -490.12928 0 171400 -490.13653 -490.13653 92.06538 36.55623 161.81157 77.828344 -490.13653 0 171500 -490.13667 -490.13667 0.37110427 -3.7462833 0.14282158 4.7167745 -490.13667 0 171600 -490.13668 -490.13668 -1.3169292 3.0503365 -2.9129246 -4.0881994 -490.13668 0 171700 -490.13668 -490.13668 -1.0120551 0.30136023 -2.983298 -0.3542277 -490.13668 0 171800 -490.13668 -490.13668 -0.0012811596 -0.010443263 9.3345909e-05 0.0065064387 -490.13668 0 171900 -490.13668 -490.13668 -0.0039705101 -0.0026809471 0.0013810941 -0.010611677 -490.13668 0 172000 -490.13668 -490.13668 7.3968565e-05 6.6337899e-06 0.00036137359 -0.00014610169 -490.13668 0 172100 -490.13668 -490.13668 -1.861127e-08 1.6096267e-07 2.8435869e-08 -2.4523235e-07 -490.13668 0 172150 -490.13668 -490.13668 1.0589072e-08 3.0661247e-10 3.5096174e-08 -3.6355705e-09 -490.13668 0 Loop time of 28.1867 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.129283912 -490.13667709 -490.13667709 Force two-norm initial, final = 1.80242 3.27415e-11 Force max component initial, final = 1.63455 2.78346e-11 Final line search alpha, max atom move = 1 2.78346e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.54 | 25.54 | 25.54 | 0.0 | 90.61 Neigh | 0.83533 | 0.83533 | 0.83533 | 0.0 | 2.96 Comm | 0.46808 | 0.46808 | 0.46808 | 0.0 | 1.66 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.022288 | 0.022288 | 0.022288 | 0.0 | 0.08 Other | | 1.321 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172150 -489.97218 -489.97218 363.46403 -616.55329 -91.125136 1798.0705 -489.97218 0 172200 -489.97756 -489.97756 32.87823 75.917855 -5.2331194 27.949954 -489.97756 0 172300 -489.97773 -489.97773 2.2111412 3.7715934 -0.12686953 2.9886996 -489.97773 0 172400 -489.97773 -489.97773 2.482005 4.1539531 1.7749095 1.5171523 -489.97773 0 172500 -489.97773 -489.97773 0.19312882 0.74288666 -0.27226234 0.10876215 -489.97773 0 172600 -489.97773 -489.97773 0.42908725 0.91451141 -0.35874636 0.73149669 -489.97773 0 172700 -489.97773 -489.97773 -0.019334239 -0.073182545 -0.048707852 0.063887681 -489.97773 0 172800 -489.97773 -489.97773 -0.0038742796 -0.0023183064 -0.0074472247 -0.0018573076 -489.97773 0 172900 -489.97773 -489.97773 -1.7579665e-07 8.396345e-06 2.3521832e-06 -1.1275918e-05 -489.97773 0 173000 -489.97773 -489.97773 -7.9410367e-09 -2.0406952e-08 3.1209233e-09 -6.5370811e-09 -489.97773 0 173027 -489.97773 -489.97773 -2.4167245e-09 1.1460011e-09 -6.1292062e-09 -2.2669685e-09 -489.97773 0 Loop time of 29.9791 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.97218228 -489.977733002 -489.977733002 Force two-norm initial, final = 1.57618 6.36332e-12 Force max component initial, final = 1.42614 4.86232e-12 Final line search alpha, max atom move = 1 4.86232e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.315 | 27.315 | 27.315 | 0.0 | 91.11 Neigh | 0.67056 | 0.67056 | 0.67056 | 0.0 | 2.24 Comm | 0.52183 | 0.52183 | 0.52183 | 0.0 | 1.74 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.0020545 | 0.0020545 | 0.0020545 | 0.0 | 0.01 Other | | 1.469 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71038 ave 71038 max 71038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71038 Ave neighs/atom = 612.397 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 : 173027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173027 -489.84316 -489.84316 301.65788 -521.46023 -63.331077 1489.7649 -489.84316 0 173100 -489.84689 -489.84689 -6.307694 -17.316761 22.206461 -23.812782 -489.84689 0 173200 -489.84693 -489.84693 -1.3976236 -0.48435956 -6.5380609 2.8295498 -489.84693 0 173300 -489.84694 -489.84694 -0.99386817 -1.2730563 -1.0845561 -0.62399214 -489.84694 0 173400 -489.84694 -489.84694 0.37024959 1.208989 0.34364856 -0.44188883 -489.84694 0 173500 -489.84694 -489.84694 0.055949779 0.17544852 0.028970452 -0.036569632 -489.84694 0 173568 -489.84694 -489.84694 -0.0067969095 -0.0043102288 -0.011962685 -0.0041178144 -489.84694 0 Loop time of 18.8105 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.843164646 -489.846935565 -489.846935565 Force two-norm initial, final = 1.30762 1.1542e-05 Force max component initial, final = 1.18191 9.49219e-06 Final line search alpha, max atom move = 1 9.49219e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.762 | 16.762 | 16.762 | 0.0 | 89.11 Neigh | 0.8398 | 0.8398 | 0.8398 | 0.0 | 4.46 Comm | 0.31943 | 0.31943 | 0.31943 | 0.0 | 1.70 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.01 Other | | 0.8877 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71014 ave 71014 max 71014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71014 Ave neighs/atom = 612.19 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173568 -489.74441 -489.74441 231.41064 -409.92196 -42.620825 1146.7747 -489.74441 0 173600 -489.7465 -489.7465 6.3202506 0.37508473 17.065828 1.5198385 -489.7465 0 173700 -489.74663 -489.74663 -2.0605277 1.7348637 -2.4866258 -5.4298212 -489.74663 0 173800 -489.74663 -489.74663 1.9854538 1.113726 3.1236826 1.7189529 -489.74663 0 173900 -489.74663 -489.74663 0.039391221 0.035736641 0.072357582 0.01007944 -489.74663 0 174000 -489.74663 -489.74663 0.00015698702 1.2221206e-05 5.2811232e-05 0.00040592863 -489.74663 0 174100 -489.74663 -489.74663 -2.0654173e-09 1.2092286e-07 -6.9885368e-08 -5.723374e-08 -489.74663 0 174159 -489.74663 -489.74663 1.3431675e-09 6.3033337e-09 -2.9856348e-09 7.1180362e-10 -489.74663 0 Loop time of 20.4652 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.74440621 -489.746633732 -489.746633732 Force two-norm initial, final = 1.00828 1.37878e-11 Force max component initial, final = 0.91 5.00328e-12 Final line search alpha, max atom move = 1 5.00328e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.471 | 18.471 | 18.471 | 0.0 | 90.26 Neigh | 0.66573 | 0.66573 | 0.66573 | 0.0 | 3.25 Comm | 0.37349 | 0.37349 | 0.37349 | 0.0 | 1.83 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.11 Other | | 0.9329 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70986 ave 70986 max 70986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70986 Ave neighs/atom = 611.948 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174159 -489.67736 -489.67736 154.17136 -283.30582 -28.052605 773.87251 -489.67736 0 174200 -489.67836 -489.67836 14.865829 54.672666 22.037412 -32.112591 -489.67836 0 174300 -489.6784 -489.6784 -1.2286115 -2.3303348 0.29672267 -1.6522222 -489.6784 0 174400 -489.6784 -489.6784 -0.19966091 0.84135224 -1.4147809 -0.025554049 -489.6784 0 174471 -489.6784 -489.6784 -0.047876512 0.0063825674 -0.069758382 -0.080253723 -489.6784 0 Loop time of 10.9884 on 1 procs for 312 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.677364623 -489.678399409 -489.678399409 Force two-norm initial, final = 0.682695 0.000141446 Force max component initial, final = 0.614198 6.36923e-05 Final line search alpha, max atom move = 1 6.36923e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6218 | 9.6218 | 9.6218 | 0.0 | 87.56 Neigh | 0.56975 | 0.56975 | 0.56975 | 0.0 | 5.18 Comm | 0.21481 | 0.21481 | 0.21481 | 0.0 | 1.95 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.021162 | 0.021162 | 0.021162 | 0.0 | 0.19 Other | | 0.5608 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174471 -489.64283 -489.64283 82.395905 -145.3508 -14.868945 407.40746 -489.64283 0 174500 -489.6431 -489.6431 6.1393956 15.718871 5.9675201 -3.2682045 -489.6431 0 174600 -489.64312 -489.64312 -1.4099356 -1.2735304 -1.6260414 -1.330235 -489.64312 0 174700 -489.64312 -489.64312 -0.31157733 0.75388151 -1.0658474 -0.62276613 -489.64312 0 174800 -489.64312 -489.64312 -0.0052050875 0.00018402226 0.0037545405 -0.019553825 -489.64312 0 174900 -489.64312 -489.64312 -0.00032142284 -0.0011717157 -0.0010643469 0.0012717941 -489.64312 0 175000 -489.64312 -489.64312 -7.5913682e-07 -1.6984477e-07 1.6436281e-06 -3.7511937e-06 -489.64312 0 175065 -489.64312 -489.64312 -2.4153063e-09 -7.9313851e-09 2.888201e-08 -2.8196544e-08 -489.64312 0 Loop time of 20.0552 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 = -489.642829689 -489.643123393 -489.643123393 Force two-norm initial, final = 0.358547 3.52259e-11 Force max component initial, final = 0.323384 2.29265e-11 Final line search alpha, max atom move = 1 2.29265e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.156 | 18.156 | 18.156 | 0.0 | 90.53 Neigh | 0.50005 | 0.50005 | 0.50005 | 0.0 | 2.49 Comm | 0.45879 | 0.45879 | 0.45879 | 0.0 | 2.29 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.01 Other | | 0.9388 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175065 -489.64121 -489.64121 2.4041893 -6.9932494 -4.2363439 18.442161 -489.64121 0 175100 -489.64123 -489.64123 -6.131853 -7.3142434 -1.6156951 -9.4656206 -489.64123 0 175200 -489.64123 -489.64123 0.2434307 0.56132822 -1.7839754 1.9529393 -489.64123 0 175300 -489.64123 -489.64123 -0.2412884 -0.22049819 -0.27460436 -0.22876263 -489.64123 0 175400 -489.64123 -489.64123 -0.044425301 -0.03713184 -0.054510077 -0.041633986 -489.64123 0 175500 -489.64123 -489.64123 -1.6073731e-05 9.2597616e-05 -0.00012212872 -1.869009e-05 -489.64123 0 175600 -489.64123 -489.64123 2.542818e-08 6.2414938e-08 1.7344718e-08 -3.4751161e-09 -489.64123 0 175700 -489.64123 -489.64123 -3.3664874e-09 -1.1525131e-09 -4.2187443e-09 -4.7282049e-09 -489.64123 0 175800 -489.64123 -489.64123 2.9263901e-09 1.1846753e-08 5.4085109e-09 -8.4760931e-09 -489.64123 0 175810 -489.64123 -489.64123 6.0859293e-09 4.237247e-09 -2.3499796e-10 1.4255539e-08 -489.64123 0 Loop time of 24.8473 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 = -489.641213202 -489.641232912 -489.641232912 Force two-norm initial, final = 0.0311595 1.22239e-11 Force max component initial, final = 0.0146396 1.13162e-11 Final line search alpha, max atom move = 1 1.13162e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.979 | 22.979 | 22.979 | 0.0 | 92.48 Neigh | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.49 Comm | 0.51291 | 0.51291 | 0.51291 | 0.0 | 2.06 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.09 Other | | 1.211 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70958 ave 70958 max 70958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70958 Ave neighs/atom = 611.707 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 : 175810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175810 -489.67252 -489.67252 -73.87458 131.20147 7.6658445 -360.49105 -489.67252 0 175900 -489.67276 -489.67276 2.8677497 8.4966426 -3.5881111 3.6947177 -489.67276 0 176000 -489.67276 -489.67276 -1.0176109 0.5541922 -2.9331516 -0.67387334 -489.67276 0 176100 -489.67276 -489.67276 0.59429605 2.2447477 1.3948958 -1.8567554 -489.67276 0 176200 -489.67276 -489.67276 0.35236861 -0.101052 0.21692977 0.94122807 -489.67276 0 176300 -489.67276 -489.67276 0.014805116 0.059349142 0.0081265952 -0.023060388 -489.67276 0 176400 -489.67276 -489.67276 0.0009559995 0.005649642 0.002077863 -0.0048595065 -489.67276 0 176500 -489.67276 -489.67276 -0.00017428869 0.003027054 2.310424e-05 -0.0035730243 -489.67276 0 176600 -489.67276 -489.67276 -1.5221431e-06 -1.3551615e-06 -3.5138792e-06 3.0261149e-07 -489.67276 0 176700 -489.67276 -489.67276 -4.0293468e-08 -4.1986634e-08 1.3536169e-08 -9.2429938e-08 -489.67276 0 176746 -489.67276 -489.67276 2.7643177e-09 -2.0399058e-08 4.1928947e-09 2.4499117e-08 -489.67276 0 Loop time of 31.455 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 = -489.672523567 -489.672759982 -489.672759982 Force two-norm initial, final = 0.317865 2.61261e-11 Force max component initial, final = 0.286162 1.9448e-11 Final line search alpha, max atom move = 1 1.9448e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.988 | 28.988 | 28.988 | 0.0 | 92.16 Neigh | 0.24191 | 0.24191 | 0.24191 | 0.0 | 0.77 Comm | 0.7032 | 0.7032 | 0.7032 | 0.0 | 2.24 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.0021687 | 0.0021687 | 0.0021687 | 0.0 | 0.01 Other | | 1.519 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 176746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176746 -489.73642 -489.73642 -143.71724 264.03721 20.525827 -715.71477 -489.73642 0 176800 -489.73728 -489.73728 23.701581 47.694948 10.876177 12.533617 -489.73728 0 176900 -489.73733 -489.73733 4.7767504 22.310804 -3.9817276 -3.9988251 -489.73733 0 177000 -489.73733 -489.73733 0.24494352 1.160674 -0.53701931 0.11117585 -489.73733 0 177100 -489.73733 -489.73733 0.025824965 0.016063319 0.017236723 0.044174854 -489.73733 0 177200 -489.73733 -489.73733 0.018730873 0.029535618 0.013846399 0.012810602 -489.73733 0 Loop time of 16.1256 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 = -489.736419759 -489.737331338 -489.737331338 Force two-norm initial, final = 0.631605 3.23545e-05 Force max component initial, final = 0.568111 2.34402e-05 Final line search alpha, max atom move = 1 2.34402e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.059 | 14.059 | 14.059 | 0.0 | 87.19 Neigh | 1.0263 | 1.0263 | 1.0263 | 0.0 | 6.36 Comm | 0.39751 | 0.39751 | 0.39751 | 0.0 | 2.47 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.01 Other | | 0.6413 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177200 -489.83207 -489.83207 -214.43079 384.73838 38.17045 -1066.2012 -489.83207 0 177300 -489.83406 -489.83406 3.8493436 8.1700792 1.92657 1.4513815 -489.83406 0 177400 -489.83408 -489.83408 0.42719704 0.48145077 0.47125491 0.32888544 -489.83408 0 177488 -489.83408 -489.83408 -0.0036225433 0.011896358 -0.029247098 0.0064831101 -489.83408 0 Loop time of 10.2833 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.832066221 -489.834079313 -489.834079313 Force two-norm initial, final = 0.938126 4.69642e-05 Force max component initial, final = 0.846221 2.321e-05 Final line search alpha, max atom move = 1 2.321e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0174 | 9.0174 | 9.0174 | 0.0 | 87.69 Neigh | 0.6761 | 0.6761 | 0.6761 | 0.0 | 6.57 Comm | 0.27969 | 0.27969 | 0.27969 | 0.0 | 2.72 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.01 Other | | 0.3093 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177488 -489.95809 -489.95809 -279.76858 487.58561 57.017578 -1383.9089 -489.95809 0 177500 -489.96074 -489.96074 -133.72703 -209.51168 -21.255635 -170.41378 -489.96074 0 177600 -489.9615 -489.9615 -64.223713 0.90847139 -154.9306 -38.649011 -489.9615 0 177700 -489.96154 -489.96154 -1.445115 -2.9080162 1.4999452 -2.9272738 -489.96154 0 177800 -489.96154 -489.96154 -1.7572826 -3.6215064 0.60226883 -2.2526101 -489.96154 0 177900 -489.96154 -489.96154 0.061500725 -1.6257301 0.56955064 1.2406817 -489.96154 0 178000 -489.96154 -489.96154 -0.030624834 -0.079204047 -0.0094352106 -0.003235245 -489.96154 0 178100 -489.96154 -489.96154 -0.0029254672 -0.0011727046 -0.0027085947 -0.0048951022 -489.96154 0 178200 -489.96154 -489.96154 -0.00041970413 -0.00041741017 -0.00042770525 -0.00041399695 -489.96154 0 178300 -489.96154 -489.96154 9.4370025e-10 -4.3015793e-08 6.9569893e-09 3.8889905e-08 -489.96154 0 178391 -489.96154 -489.96154 -1.0681035e-08 1.4191678e-10 -1.833249e-08 -1.3852531e-08 -489.96154 0 Loop time of 30.7619 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.958087199 -489.961540787 -489.961540787 Force two-norm initial, final = 1.21509 2.08865e-11 Force max component initial, final = 1.0982 1.45454e-11 Final line search alpha, max atom move = 1 1.45454e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.769 | 27.769 | 27.769 | 0.0 | 90.27 Neigh | 0.86103 | 0.86103 | 0.86103 | 0.0 | 2.80 Comm | 0.70021 | 0.70021 | 0.70021 | 0.0 | 2.28 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.022501 | 0.022501 | 0.022501 | 0.0 | 0.07 Other | | 1.409 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178391 -490.11236 -490.11236 -337.07863 572.37102 82.204273 -1665.8112 -490.11236 0 178400 -490.11596 -490.11596 -447.90452 -48.10485 -703.77781 -591.8309 -490.11596 0 178500 -490.11744 -490.11744 12.227578 15.280838 9.7631124 11.638782 -490.11744 0 178600 -490.11747 -490.11747 -1.6751014 1.5491557 -1.1267963 -5.4476635 -490.11747 0 178700 -490.11747 -490.11747 -0.19839373 -0.55342096 -0.16991329 0.12815306 -490.11747 0 178800 -490.11747 -490.11747 0.012154506 -0.0012339657 -0.15184975 0.18954723 -490.11747 0 178900 -490.11747 -490.11747 0.0024525045 0.004067741 -0.00010930778 0.0033990802 -490.11747 0 179000 -490.11747 -490.11747 7.8276241e-06 4.9936921e-07 -1.3155733e-05 3.6139236e-05 -490.11747 0 179100 -490.11747 -490.11747 3.3138598e-08 -4.7968719e-07 6.1918742e-07 -4.0084436e-08 -490.11747 0 179200 -490.11747 -490.11747 -7.9240301e-08 -1.4701662e-07 -1.0454137e-07 1.3837084e-08 -490.11747 0 179259 -490.11747 -490.11747 1.1200617e-08 1.9510321e-08 8.6402746e-09 5.4512547e-09 -490.11747 0 Loop time of 29.7785 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 = -490.112355793 -490.11746906 -490.11746906 Force two-norm initial, final = 1.45983 2.15319e-11 Force max component initial, final = 1.32162 1.54724e-11 Final line search alpha, max atom move = 1 1.54724e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.656 | 26.656 | 26.656 | 0.0 | 89.51 Neigh | 0.8908 | 0.8908 | 0.8908 | 0.0 | 2.99 Comm | 0.54262 | 0.54262 | 0.54262 | 0.0 | 1.82 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.022527 | 0.022527 | 0.022527 | 0.0 | 0.08 Other | | 1.666 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71078 ave 71078 max 71078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71078 Ave neighs/atom = 612.741 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179259 -490.29174 -490.29174 -388.36795 626.82134 114.13109 -1906.0563 -490.29174 0 179300 -490.29795 -490.29795 -34.350066 -182.222 123.88679 -44.714985 -490.29795 0 179400 -490.29853 -490.29853 -28.405683 -71.86302 -4.5790681 -8.774962 -490.29853 0 179500 -490.29857 -490.29857 -2.0576898 -1.1106313 -6.9140116 1.8515734 -490.29857 0 179600 -490.29857 -490.29857 0.20772792 0.052126706 0.22086889 0.35018817 -490.29857 0 179700 -490.29857 -490.29857 -0.01524115 -0.084951485 0.019133923 0.020094111 -490.29857 0 179800 -490.29857 -490.29857 0.00029878389 0.00018245331 0.00035704687 0.00035685149 -490.29857 0 179900 -490.29857 -490.29857 3.8651349e-07 1.6486294e-05 7.6603199e-06 -2.2987073e-05 -490.29857 0 180000 -490.29857 -490.29857 3.0359858e-07 -7.2657154e-07 -1.0165789e-06 2.6539462e-06 -490.29857 0 180098 -490.29857 -490.29857 -3.0514137e-08 1.2917871e-08 9.8822337e-08 -2.0328262e-07 -490.29857 0 Loop time of 29.2139 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 = -490.29173981 -490.298574994 -490.298574994 Force two-norm initial, final = 1.66467 1.97719e-10 Force max component initial, final = 1.51183 1.6126e-10 Final line search alpha, max atom move = 1 1.6126e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.92 | 25.92 | 25.92 | 0.0 | 88.73 Neigh | 1.2686 | 1.2686 | 1.2686 | 0.0 | 4.34 Comm | 0.41344 | 0.41344 | 0.41344 | 0.0 | 1.42 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.0019116 | 0.0019116 | 0.0019116 | 0.0 | 0.01 Other | | 1.609 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 116 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180098 -490.49172 -490.49172 -427.45891 644.15142 154.26884 -2080.797 -490.49172 0 180100 -490.49251 -490.49251 -528.98377 -801.13566 -645.68128 -140.13435 -490.49251 0 180200 -490.50002 -490.50002 6.5221973 -29.307254 12.373831 36.500015 -490.50002 0 180300 -490.50011 -490.50011 -4.1410377 -0.25443851 -1.501593 -10.667082 -490.50011 0 180400 -490.50011 -490.50011 0.43008898 0.48975636 -0.083439137 0.88394971 -490.50011 0 180500 -490.50011 -490.50011 -0.16307096 -0.054616082 0.083679877 -0.51827666 -490.50011 0 180600 -490.50011 -490.50011 0.00091810876 0.0068834943 0.0065803224 -0.01070949 -490.50011 0 180700 -490.50011 -490.50011 -1.3753365e-05 -0.0025156583 0.0084775505 -0.0060031523 -490.50011 0 180800 -490.50011 -490.50011 0.0011425628 0.0018422654 0.0015038889 8.1534116e-05 -490.50011 0 180900 -490.50011 -490.50011 -2.769822e-06 -2.9319097e-06 -3.1477863e-06 -2.2297702e-06 -490.50011 0 180965 -490.50011 -490.50011 -3.5763336e-08 -3.8321586e-08 6.9258505e-09 -7.5894274e-08 -490.50011 0 Loop time of 30.2699 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.491722309 -490.500110007 -490.500110007 Force two-norm initial, final = 1.8105 6.79789e-11 Force max component initial, final = 1.64995 6.01897e-11 Final line search alpha, max atom move = 1 6.01897e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.671 | 26.671 | 26.671 | 0.0 | 88.11 Neigh | 1.3002 | 1.3002 | 1.3002 | 0.0 | 4.30 Comm | 0.70396 | 0.70396 | 0.70396 | 0.0 | 2.33 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.002033 | 0.002033 | 0.002033 | 0.0 | 0.01 Other | | 1.592 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180965 -490.70607 -490.70607 -450.90126 624.28012 205.37159 -2182.3555 -490.70607 0 181000 -490.7148 -490.7148 -170.28506 -219.96618 -234.38101 -56.507995 -490.7148 0 181100 -490.71555 -490.71555 15.387615 -4.5328687 49.380849 1.3148648 -490.71555 0 181200 -490.71557 -490.71557 -3.0060024 3.2065507 -6.546814 -5.6777438 -490.71557 0 181300 -490.71557 -490.71557 1.2499876 -0.36849075 -0.66814973 4.7866032 -490.71557 0 181400 -490.71557 -490.71557 0.1610242 0.041125519 0.42751257 0.014434507 -490.71557 0 181500 -490.71557 -490.71557 0.0012846681 0.00045673988 0.0018704768 0.0015267875 -490.71557 0 181600 -490.71557 -490.71557 4.0004679e-06 -1.3889736e-05 1.1698841e-05 1.4192298e-05 -490.71557 0 181700 -490.71557 -490.71557 9.2030481e-08 1.3721448e-07 1.1188307e-07 2.6993896e-08 -490.71557 0 181800 -490.71557 -490.71557 2.1559597e-09 -5.198657e-09 -2.3132095e-09 1.3979746e-08 -490.71557 0 181850 -490.71557 -490.71557 -5.5441169e-10 -1.8084845e-09 1.3692271e-09 -1.2239776e-09 -490.71557 0 Loop time of 30.6003 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.706067554 -490.715571863 -490.715571863 Force two-norm initial, final = 1.89163 3.69794e-12 Force max component initial, final = 1.72994 1.43277e-12 Final line search alpha, max atom move = 1 1.43277e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.273 | 27.273 | 27.273 | 0.0 | 89.13 Neigh | 1.1636 | 1.1636 | 1.1636 | 0.0 | 3.80 Comm | 0.56785 | 0.56785 | 0.56785 | 0.0 | 1.86 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.10004 | 0.10004 | 0.10004 | 0.0 | 0.33 Other | | 1.495 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181850 -490.92647 -490.92647 -453.55379 566.48514 269.26576 -2196.4123 -490.92647 0 181900 -490.93602 -490.93602 200.13682 45.807589 229.11586 325.48702 -490.93602 0 182000 -490.93637 -490.93637 -7.3682746 -43.701157 48.432177 -26.835843 -490.93637 0 182100 -490.93639 -490.93639 -0.34097643 0.057576748 2.9709394 -4.0514454 -490.93639 0 182200 -490.93639 -490.93639 -1.0022066 -0.81686044 -0.23239445 -1.9573649 -490.93639 0 182300 -490.93639 -490.93639 0.040087448 0.061479539 -0.027604718 0.086387523 -490.93639 0 182400 -490.93639 -490.93639 4.0997004e-05 -0.00030702981 9.0622999e-05 0.00033939782 -490.93639 0 182500 -490.93639 -490.93639 1.2414759e-06 3.9673441e-06 -9.9295536e-06 9.6866372e-06 -490.93639 0 182600 -490.93639 -490.93639 -2.9211551e-07 2.3965636e-07 -1.6307802e-08 -1.0996951e-06 -490.93639 0 182661 -490.93639 -490.93639 5.1640032e-08 4.6971392e-08 4.5672491e-08 6.2276212e-08 -490.93639 0 Loop time of 28.0653 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.926466172 -490.93638742 -490.93638742 Force two-norm initial, final = 1.89779 7.74973e-11 Force max component initial, final = 1.74053 4.93611e-11 Final line search alpha, max atom move = 1 4.93611e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.831 | 24.831 | 24.831 | 0.0 | 88.47 Neigh | 1.2128 | 1.2128 | 1.2128 | 0.0 | 4.32 Comm | 0.66531 | 0.66531 | 0.66531 | 0.0 | 2.37 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.07 Modify | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 0.01 Other | | 1.334 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182661 -491.14259 -491.14259 -439.74429 448.18542 345.30871 -2112.727 -491.14259 0 182700 -491.15142 -491.15142 16.215946 -6.6735516 -81.063819 136.38521 -491.15142 0 182800 -491.15202 -491.15202 -48.426823 -49.193071 -20.255407 -75.83199 -491.15202 0 182900 -491.15203 -491.15203 1.1041125 1.1729991 1.1118086 1.0275298 -491.15203 0 183000 -491.15203 -491.15203 -0.14519742 -0.13857591 -0.18508692 -0.11192944 -491.15203 0 183100 -491.15203 -491.15203 -0.002392731 -0.0031662053 -0.00091875089 -0.0030932369 -491.15203 0 183200 -491.15203 -491.15203 -1.8033037e-06 -0.00015503763 4.6238758e-05 0.00010338896 -491.15203 0 183300 -491.15203 -491.15203 -8.0357033e-08 1.8291196e-07 -6.166504e-07 1.9266735e-07 -491.15203 0 183347 -491.15203 -491.15203 1.0722727e-08 1.4856888e-08 2.5275165e-09 1.4783775e-08 -491.15203 0 Loop time of 23.8614 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.142589977 -491.15202974 -491.15202974 Force two-norm initial, final = 1.81908 2.23573e-11 Force max component initial, final = 1.67369 1.17635e-11 Final line search alpha, max atom move = 1 1.17635e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.165 | 21.165 | 21.165 | 0.0 | 88.70 Neigh | 0.91339 | 0.91339 | 0.91339 | 0.0 | 3.83 Comm | 0.52901 | 0.52901 | 0.52901 | 0.0 | 2.22 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.01 Other | | 1.253 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183347 -491.34252 -491.34252 -403.41062 274.35321 431.70821 -1916.2933 -491.34252 0 183400 -491.35022 -491.35022 -43.922917 -309.483 -58.164383 235.87863 -491.35022 0 183500 -491.35052 -491.35052 -3.7225895 -6.173977 -0.038771043 -4.9550204 -491.35052 0 183600 -491.35052 -491.35052 0.78053773 -1.369216 2.5760821 1.1347472 -491.35052 0 183700 -491.35052 -491.35052 -0.026387512 -0.87939354 -0.8469896 1.6472206 -491.35052 0 183800 -491.35052 -491.35052 0.10309869 0.14975762 0.027158258 0.1323802 -491.35052 0 183848 -491.35052 -491.35052 0.0011281188 0.0060806004 0.0033069736 -0.0060032176 -491.35052 0 Loop time of 17.5563 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 = -491.342520222 -491.350524061 -491.350524061 Force two-norm initial, final = 1.65108 1.0583e-05 Force max component initial, final = 1.51763 4.81357e-06 Final line search alpha, max atom move = 1 4.81357e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.194 | 15.194 | 15.194 | 0.0 | 86.55 Neigh | 0.97876 | 0.97876 | 0.97876 | 0.0 | 5.57 Comm | 0.33288 | 0.33288 | 0.33288 | 0.0 | 1.90 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.01 Other | | 1.049 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183848 -491.51381 -491.51381 -341.35555 61.622145 525.38658 -1611.0754 -491.51381 0 183900 -491.5193 -491.5193 0.43508932 5.5611738 -20.1065 15.850594 -491.5193 0 184000 -491.51964 -491.51964 -3.8299689 9.829534 -6.6696134 -14.649827 -491.51964 0 184100 -491.51965 -491.51965 -0.27047447 -0.20836276 -0.13397585 -0.46908481 -491.51965 0 184200 -491.51965 -491.51965 -0.29439578 -0.26995683 0.098858288 -0.71208879 -491.51965 0 184284 -491.51965 -491.51965 0.018386309 -0.036306874 0.014605229 0.076860573 -491.51965 0 Loop time of 15.5879 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.513814267 -491.519646536 -491.519646536 Force two-norm initial, final = 1.41088 7.1767e-05 Force max component initial, final = 1.27558 6.08681e-05 Final line search alpha, max atom move = 1 6.08681e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.355 | 13.355 | 13.355 | 0.0 | 85.68 Neigh | 1.0552 | 1.0552 | 1.0552 | 0.0 | 6.77 Comm | 0.35654 | 0.35654 | 0.35654 | 0.0 | 2.29 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.01 Other | | 0.8199 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184284 -491.64544 -491.64544 -265.08577 -184.74229 618.46883 -1228.9839 -491.64544 0 184300 -491.6481 -491.6481 -367.51052 -366.28724 -435.5524 -300.69194 -491.6481 0 184400 -491.6489 -491.6489 6.6452665 2.0541835 19.047308 -1.1656922 -491.6489 0 184500 -491.64892 -491.64892 0.40829634 0.94557443 0.081318316 0.19799629 -491.64892 0 184600 -491.64892 -491.64892 0.54128887 0.74323487 -0.02784698 0.90847872 -491.64892 0 184700 -491.64892 -491.64892 -0.050281294 -0.096351335 0.028115567 -0.082608115 -491.64892 0 184800 -491.64892 -491.64892 -9.790189e-05 1.3040848e-05 -7.4460735e-05 -0.00023228578 -491.64892 0 184900 -491.64892 -491.64892 9.4489471e-05 0.00049255465 -4.3904235e-05 -0.000165182 -491.64892 0 185000 -491.64892 -491.64892 4.0221999e-06 3.6244633e-06 4.5758243e-06 3.8663122e-06 -491.64892 0 185084 -491.64892 -491.64892 -2.2941431e-08 4.7309862e-08 7.9030623e-09 -1.2403722e-07 -491.64892 0 Loop time of 27.5651 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.645440523 -491.648918418 -491.648918418 Force two-norm initial, final = 1.14823 1.14961e-10 Force max component initial, final = 0.972851 9.82037e-11 Final line search alpha, max atom move = 1 9.82037e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.485 | 24.485 | 24.485 | 0.0 | 88.83 Neigh | 1.1349 | 1.1349 | 1.1349 | 0.0 | 4.12 Comm | 0.51569 | 0.51569 | 0.51569 | 0.0 | 1.87 Output | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.08 Modify | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 0.01 Other | | 1.407 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185084 -491.73017 -491.73017 -168.80729 -427.75143 703.64766 -782.3181 -491.73017 0 185100 -491.73141 -491.73141 -197.26264 44.293708 -311.93445 -324.14718 -491.73141 0 185200 -491.73169 -491.73169 4.0962249 7.6972059 5.9123648 -1.320896 -491.73169 0 185300 -491.7317 -491.7317 0.063964525 -0.09782847 0.52979024 -0.24006819 -491.7317 0 185400 -491.7317 -491.7317 -0.19759335 -0.30884893 -0.04066655 -0.24326458 -491.7317 0 185446 -491.7317 -491.7317 -0.002064098 -0.0080042578 -0.00027191789 0.0020838815 -491.7317 0 Loop time of 12.6901 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 = energy tolerance Energy initial, next-to-last, final = -491.730168644 -491.731695387 -491.731695387 Force two-norm initial, final = 0.92446 1.93374e-05 Force max component initial, final = 0.619178 6.33546e-06 Final line search alpha, max atom move = 1 6.33546e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 85.62 Neigh | 0.84925 | 0.84925 | 0.84925 | 0.0 | 6.69 Comm | 0.29922 | 0.29922 | 0.29922 | 0.0 | 2.36 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.01 Other | | 0.6753 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185446 -491.76631 -491.76631 -78.084087 -658.57282 759.68821 -335.36765 -491.76631 0 185500 -491.76675 -491.76675 -14.576686 -3.2610779 -9.6963447 -30.772636 -491.76675 0 185600 -491.76676 -491.76676 -1.6081975 -3.2630064 1.6319646 -3.1935508 -491.76676 0 185700 -491.76676 -491.76676 0.00032658748 -0.073470016 -0.076185078 0.15063486 -491.76676 0 185800 -491.76676 -491.76676 3.1229169e-05 0.00074078001 -0.0010770527 0.00042996017 -491.76676 0 185900 -491.76676 -491.76676 -8.6596775e-07 -9.0756403e-07 -6.6654576e-07 -1.0237935e-06 -491.76676 0 185977 -491.76676 -491.76676 2.6743436e-08 7.6386112e-08 1.1668163e-08 -7.8239678e-09 -491.76676 0 Loop time of 17.9873 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.766312514 -491.766758087 -491.766758087 Force two-norm initial, final = 0.844275 6.38865e-11 Force max component initial, final = 0.601209 6.04645e-11 Final line search alpha, max atom move = 1 6.04645e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.326 | 16.326 | 16.326 | 0.0 | 90.76 Neigh | 0.46851 | 0.46851 | 0.46851 | 0.0 | 2.60 Comm | 0.46862 | 0.46862 | 0.46862 | 0.0 | 2.61 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.01 Other | | 0.7228 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 185977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185977 -491.7583 -491.7583 18.062009 -823.64163 792.17758 85.65008 -491.7583 0 186000 -491.75855 -491.75855 4.6213106 1.4954293 9.8100968 2.5584058 -491.75855 0 186100 -491.75856 -491.75856 -0.33528483 -0.54620384 -0.90737138 0.44772074 -491.75856 0 186200 -491.75856 -491.75856 0.0030814048 -0.51819955 0.39762484 0.12981892 -491.75856 0 186300 -491.75856 -491.75856 0.13277436 0.21541196 0.10881418 0.074096936 -491.75856 0 186400 -491.75856 -491.75856 -0.020227212 -0.018283165 -0.021007949 -0.021390522 -491.75856 0 186429 -491.75856 -491.75856 -0.0034251062 -0.0046298481 -0.0023067725 -0.003338698 -491.75856 0 Loop time of 15.1109 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.758298801 -491.758555637 -491.758555637 Force two-norm initial, final = 0.907656 5.01108e-06 Force max component initial, final = 0.651793 3.66514e-06 Final line search alpha, max atom move = 1 3.66514e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.926 | 13.926 | 13.926 | 0.0 | 92.16 Neigh | 0.18957 | 0.18957 | 0.18957 | 0.0 | 1.25 Comm | 0.38373 | 0.38373 | 0.38373 | 0.0 | 2.54 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.01 Other | | 0.6101 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 186429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186429 -491.703 -491.703 118.68509 -6.8181167 -171.21067 534.08406 -491.703 0 186500 -491.70363 -491.70363 -14.836009 -27.195776 -4.0287083 -13.283542 -491.70363 0 186600 -491.70364 -491.70364 0.99050919 1.644642 -1.2195544 2.5464399 -491.70364 0 186700 -491.70364 -491.70364 -0.20574848 -0.5806804 -0.33303703 0.296472 -491.70364 0 186800 -491.70364 -491.70364 -0.096494784 1.5992433 -0.51372016 -1.3750075 -491.70364 0 186900 -491.70364 -491.70364 0.027617092 0.020015566 0.01904087 0.043794839 -491.70364 0 187000 -491.70364 -491.70364 0.00015568033 5.8579238e-05 9.0708529e-05 0.00031775321 -491.70364 0 187100 -491.70364 -491.70364 4.0835243e-05 -1.8048259e-05 9.4187307e-05 4.636668e-05 -491.70364 0 187200 -491.70364 -491.70364 8.308066e-08 1.6156045e-07 1.2725684e-07 -3.9575309e-08 -491.70364 0 187278 -491.70364 -491.70364 2.0970016e-09 1.8053686e-09 -8.97623e-09 1.3461866e-08 -491.70364 0 Loop time of 28.5533 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.703004629 -491.703640499 -491.703640499 Force two-norm initial, final = 0.467024 1.64613e-11 Force max component initial, final = 0.422654 1.06524e-11 Final line search alpha, max atom move = 1 1.06524e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.226 | 26.226 | 26.226 | 0.0 | 91.85 Neigh | 0.36823 | 0.36823 | 0.36823 | 0.0 | 1.29 Comm | 0.62853 | 0.62853 | 0.62853 | 0.0 | 2.20 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 0.01 Other | | 1.328 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187278 -491.64936 -491.64936 112.7758 -917.63483 727.47986 528.48238 -491.64936 0 187300 -491.65014 -491.65014 -13.704973 -10.617918 -30.630322 0.13332068 -491.65014 0 187400 -491.6502 -491.6502 2.0283879 -1.8070631 3.8502972 4.0419296 -491.6502 0 187500 -491.6502 -491.6502 -0.57446841 -0.00046053342 -0.79693423 -0.92601047 -491.6502 0 187600 -491.6502 -491.6502 0.013261546 -0.065254242 0.042866371 0.06217251 -491.6502 0 187700 -491.6502 -491.6502 0.0014093454 0.0014409076 0.0013910852 0.0013960435 -491.6502 0 187800 -491.6502 -491.6502 -5.6737622e-09 -5.8700638e-08 -9.7989482e-09 5.14783e-08 -491.6502 0 187900 -491.6502 -491.6502 -6.7775226e-09 -2.8152312e-08 2.2448385e-09 5.5749059e-09 -491.6502 0 187925 -491.6502 -491.6502 -6.8259494e-09 2.8023137e-10 7.1752948e-09 -2.7933374e-08 -491.6502 0 Loop time of 21.9627 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 = -491.649358761 -491.650198095 -491.650198095 Force two-norm initial, final = 1.02702 2.41982e-11 Force max component initial, final = 0.726229 2.21051e-11 Final line search alpha, max atom move = 1 2.21051e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.108 | 20.108 | 20.108 | 0.0 | 91.55 Neigh | 0.44122 | 0.44122 | 0.44122 | 0.0 | 2.01 Comm | 0.4368 | 0.4368 | 0.4368 | 0.0 | 1.99 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.021912 | 0.021912 | 0.021912 | 0.0 | 0.10 Other | | 0.9548 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187925 -491.57427 -491.57427 157.81033 -948.54584 687.80544 734.17141 -491.57427 0 188000 -491.57562 -491.57562 -7.8709305 -6.8442761 -7.8320164 -8.936499 -491.57562 0 188100 -491.57565 -491.57565 3.5231912 3.532434 6.2883239 0.74881564 -491.57565 0 188200 -491.57565 -491.57565 0.2485466 0.38119575 0.23753438 0.12690968 -491.57565 0 188300 -491.57565 -491.57565 -0.0044486599 0.015541507 -0.032892353 0.0040048667 -491.57565 0 188400 -491.57565 -491.57565 -0.00032455294 -0.00072485844 -8.1650878e-05 -0.00016714949 -491.57565 0 188500 -491.57565 -491.57565 -1.1993087e-05 -5.2433119e-05 -3.4195384e-05 5.0649242e-05 -491.57565 0 188600 -491.57565 -491.57565 -2.3014883e-06 -3.2618095e-06 -1.8008035e-06 -1.8418518e-06 -491.57565 0 188700 -491.57565 -491.57565 1.236283e-08 -1.215121e-07 1.391546e-07 1.944599e-08 -491.57565 0 188775 -491.57565 -491.57565 -7.5987072e-10 -3.2263438e-09 -2.9202953e-10 1.2387611e-09 -491.57565 0 Loop time of 28.7084 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.574267194 -491.575645177 -491.575645177 Force two-norm initial, final = 1.11248 4.77107e-12 Force max component initial, final = 0.750739 2.55471e-12 Final line search alpha, max atom move = 1 2.55471e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.341 | 26.341 | 26.341 | 0.0 | 91.75 Neigh | 0.4957 | 0.4957 | 0.4957 | 0.0 | 1.73 Comm | 0.49047 | 0.49047 | 0.49047 | 0.0 | 1.71 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0020158 | 0.0020158 | 0.0020158 | 0.0 | 0.01 Other | | 1.379 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 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 : 188775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188775 -491.49002 -491.49002 181.81926 -909.1838 621.75981 832.88175 -491.49002 0 188800 -491.4915 -491.4915 14.26469 118.57759 36.650843 -112.43436 -491.4915 0 188900 -491.49167 -491.49167 -1.66034 -4.5300884 -5.8815513 5.4306197 -491.49167 0 189000 -491.49167 -491.49167 0.54585419 0.054988624 0.28580149 1.2967725 -491.49167 0 189100 -491.49167 -491.49167 -0.020655826 -0.43640416 -0.091985749 0.46642243 -491.49167 0 189200 -491.49167 -491.49167 -0.056900157 -0.030221601 -0.072862735 -0.067616134 -491.49167 0 189300 -491.49167 -491.49167 1.817798e-05 -2.4405245e-05 2.0741254e-06 7.6865061e-05 -491.49167 0 189400 -491.49167 -491.49167 3.5304098e-06 3.5492151e-06 3.9834298e-06 3.0585844e-06 -491.49167 0 189500 -491.49167 -491.49167 1.6904293e-06 1.1277327e-06 2.508687e-06 1.4348682e-06 -491.49167 0 189586 -491.49167 -491.49167 -8.4822202e-10 5.4023531e-09 5.9434237e-09 -1.3890443e-08 -491.49167 0 Loop time of 27.7304 on 1 procs for 811 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.490022988 -491.491666958 -491.491666958 Force two-norm initial, final = 1.11596 2.19759e-11 Force max component initial, final = 0.719649 1.09936e-11 Final line search alpha, max atom move = 1 1.09936e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.476 | 25.476 | 25.476 | 0.0 | 91.87 Neigh | 0.45826 | 0.45826 | 0.45826 | 0.0 | 1.65 Comm | 0.60209 | 0.60209 | 0.60209 | 0.0 | 2.17 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.01 Other | | 1.192 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 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 : 189586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189586 -491.4072 -491.4072 182.66914 -814.89185 533.24478 829.65449 -491.4072 0 189600 -491.40853 -491.40853 -225.36497 -324.90466 -364.16109 12.970834 -491.40853 0 189700 -491.40876 -491.40876 8.2404457 14.695737 4.4903141 5.5352859 -491.40876 0 189800 -491.40876 -491.40876 0.13252516 0.18493824 1.5436687 -1.3310314 -491.40876 0 189900 -491.40876 -491.40876 0.33060353 0.43541333 0.36303737 0.19335989 -491.40876 0 190000 -491.40876 -491.40876 0.001850122 0.0011476362 0.0024392903 0.0019634395 -491.40876 0 190006 -491.40876 -491.40876 7.2496098e-05 0.00078951441 -0.00058658406 1.4557936e-05 -491.40876 0 Loop time of 14.6222 on 1 procs for 420 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 = -491.407202242 -491.408757941 -491.408757941 Force two-norm initial, final = 1.03682 7.96823e-07 Force max component initial, final = 0.656767 6.25242e-07 Final line search alpha, max atom move = 1 6.25242e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.189 | 13.189 | 13.189 | 0.0 | 90.20 Neigh | 0.55685 | 0.55685 | 0.55685 | 0.0 | 3.81 Comm | 0.28385 | 0.28385 | 0.28385 | 0.0 | 1.94 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.02142 | 0.02142 | 0.02142 | 0.0 | 0.15 Other | | 0.5705 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 190006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190006 -491.33431 -491.33431 156.26158 -682.00322 425.65168 725.13627 -491.33431 0 190100 -491.33549 -491.33549 -4.6264799 -3.7889356 -7.2545791 -2.8359249 -491.33549 0 190200 -491.33549 -491.33549 2.047043 1.5792344 2.4233033 2.1385912 -491.33549 0 190300 -491.33549 -491.33549 0.22541889 -0.26018784 0.37199962 0.56444489 -491.33549 0 190400 -491.33549 -491.33549 0.037829053 0.073674897 0.0038904955 0.035921767 -491.33549 0 190500 -491.33549 -491.33549 -0.0052703136 -0.0099327375 0.0014280539 -0.0073062572 -491.33549 0 190600 -491.33549 -491.33549 -0.00053039375 -0.00036757468 -0.00088590814 -0.00033769842 -491.33549 0 190700 -491.33549 -491.33549 -6.3826542e-07 -5.5002766e-07 -2.6433018e-06 1.2785332e-06 -491.33549 0 190800 -491.33549 -491.33549 6.3164437e-09 9.8103206e-09 1.1712379e-08 -2.5733681e-09 -491.33549 0 190900 -491.33549 -491.33549 -9.1850514e-09 -1.1394576e-08 -5.0130958e-09 -1.1147482e-08 -491.33549 0 190906 -491.33549 -491.33549 -6.4585563e-10 -1.1126658e-08 6.5222324e-09 2.6668585e-09 -491.33549 0 Loop time of 30.3128 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.33431077 -491.335494694 -491.335494694 Force two-norm initial, final = 0.879235 1.1964e-11 Force max component initial, final = 0.574089 8.81186e-12 Final line search alpha, max atom move = 1 8.81186e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.882 | 27.882 | 27.882 | 0.0 | 91.98 Neigh | 0.40806 | 0.40806 | 0.40806 | 0.0 | 1.35 Comm | 0.57726 | 0.57726 | 0.57726 | 0.0 | 1.90 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.022466 | 0.022466 | 0.022466 | 0.0 | 0.07 Other | | 1.423 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190906 -491.27766 -491.27766 124.7549 -509.42615 312.26841 571.42244 -491.27766 0 191000 -491.27837 -491.27837 -9.6177086 4.3606033 -41.932524 8.718795 -491.27837 0 191100 -491.27838 -491.27838 1.8762802 4.3521372 -1.064367 2.3410703 -491.27838 0 191200 -491.27838 -491.27838 0.80739096 1.5594403 0.076995532 0.78573709 -491.27838 0 191300 -491.27838 -491.27838 0.049674911 0.21627126 -0.075338755 0.0080922302 -491.27838 0 191380 -491.27838 -491.27838 0.00046021934 -0.0022594253 0.0029736357 0.00066644759 -491.27838 0 Loop time of 16.7197 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.277658932 -491.278376395 -491.278376395 Force two-norm initial, final = 0.672226 5.67566e-06 Force max component initial, final = 0.452436 2.35437e-06 Final line search alpha, max atom move = 1 2.35437e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.68 | 14.68 | 14.68 | 0.0 | 87.80 Neigh | 1.0952 | 1.0952 | 1.0952 | 0.0 | 6.55 Comm | 0.2972 | 0.2972 | 0.2972 | 0.0 | 1.78 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.01 Other | | 0.6461 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191380 -491.24155 -491.24155 78.579593 -317.37965 189.57666 363.54176 -491.24155 0 191400 -491.24182 -491.24182 23.219428 -0.91614471 21.264919 49.309509 -491.24182 0 191500 -491.24185 -491.24185 -2.7112392 -2.647689 -5.9170051 0.43097654 -491.24185 0 191600 -491.24185 -491.24185 -1.9032574 -4.8301045 -1.1745616 0.29489401 -491.24185 0 191700 -491.24185 -491.24185 -0.27372998 -0.014061736 -0.10363671 -0.70349148 -491.24185 0 191800 -491.24185 -491.24185 0.023773268 0.015018841 0.065997815 -0.0096968529 -491.24185 0 191900 -491.24185 -491.24185 -4.0913122e-05 0.00010768129 -8.4960151e-05 -0.00014546051 -491.24185 0 192000 -491.24185 -491.24185 -6.1438485e-07 1.1263111e-05 5.7477738e-06 -1.885404e-05 -491.24185 0 192100 -491.24185 -491.24185 -5.9728858e-08 -9.8691132e-08 -6.4241942e-09 -7.4071248e-08 -491.24185 0 192143 -491.24185 -491.24185 9.0004214e-09 9.0788118e-09 7.5424709e-09 1.0379981e-08 -491.24185 0 Loop time of 25.8271 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.241551651 -491.241846521 -491.241846521 Force two-norm initial, final = 0.422145 1.6816e-11 Force max component initial, final = 0.287864 8.21885e-12 Final line search alpha, max atom move = 1 8.21885e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.616 | 23.616 | 23.616 | 0.0 | 91.44 Neigh | 0.42808 | 0.42808 | 0.42808 | 0.0 | 1.66 Comm | 0.61692 | 0.61692 | 0.61692 | 0.0 | 2.39 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 0.01 Other | | 1.164 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 192143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192143 -491.22849 -491.22849 24.752883 -116.16108 62.519176 127.90055 -491.22849 0 192200 -491.22854 -491.22854 -3.270646 -2.3887996 -3.7958513 -3.627287 -491.22854 0 192300 -491.22854 -491.22854 -0.51306672 -0.64861228 -0.39624813 -0.49433976 -491.22854 0 192400 -491.22854 -491.22854 -0.024334919 -0.2093036 0.0042309564 0.13206789 -491.22854 0 192500 -491.22854 -491.22854 0.072183421 0.12587451 0.060344495 0.030331255 -491.22854 0 192581 -491.22854 -491.22854 -1.2087839e-07 -5.9099392e-06 8.3232117e-06 -2.7759077e-06 -491.22854 0 Loop time of 14.6324 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.228491548 -491.228537369 -491.228537369 Force two-norm initial, final = 0.150659 4.50081e-08 Force max component initial, final = 0.10128 1.05748e-08 Final line search alpha, max atom move = 1 1.05748e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.701 | 13.701 | 13.701 | 0.0 | 93.63 Neigh | 0.072348 | 0.072348 | 0.072348 | 0.0 | 0.49 Comm | 0.37779 | 0.37779 | 0.37779 | 0.0 | 2.58 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.01 Other | | 0.4803 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192581 -491.23935 -491.23935 -19.119908 97.152746 -52.387894 -102.12458 -491.23935 0 192600 -491.23938 -491.23938 -11.36229 -9.0208467 -20.18223 -4.8837927 -491.23938 0 192700 -491.23939 -491.23939 1.1400103 -0.4518462 4.565395 -0.69351786 -491.23939 0 192800 -491.23939 -491.23939 0.10127401 -0.19983739 -1.1467483 1.6504077 -491.23939 0 192900 -491.23939 -491.23939 2.1033043 2.7028027 2.4205722 1.186538 -491.23939 0 193000 -491.23939 -491.23939 -0.013806132 0.0039601774 -0.01416963 -0.031208943 -491.23939 0 193100 -491.23939 -491.23939 3.8080577e-06 2.904484e-06 2.1044879e-06 6.4152011e-06 -491.23939 0 193200 -491.23939 -491.23939 4.6488835e-09 -4.3897301e-08 9.3826896e-08 -3.5982944e-08 -491.23939 0 193300 -491.23939 -491.23939 1.2626394e-08 3.5249645e-08 3.4554606e-09 -8.2592438e-10 -491.23939 0 193324 -491.23939 -491.23939 6.8010089e-08 7.6369186e-08 3.4917766e-08 9.2743315e-08 -491.23939 0 Loop time of 24.8526 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.239354122 -491.239387568 -491.239387568 Force two-norm initial, final = 0.123723 9.93467e-11 Force max component initial, final = 0.0808705 7.34426e-11 Final line search alpha, max atom move = 1 7.34426e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.981 | 22.981 | 22.981 | 0.0 | 92.47 Neigh | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.52 Comm | 0.50047 | 0.50047 | 0.50047 | 0.0 | 2.01 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.07 Other | | 1.224 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193324 -491.27336 -491.27336 -70.022022 298.77509 -175.56899 -333.27217 -491.27336 0 193400 -491.27361 -491.27361 9.7931277 15.577077 18.033258 -4.2309526 -491.27361 0 193500 -491.27361 -491.27361 1.8482557 -0.66511207 5.5886896 0.62118949 -491.27361 0 193600 -491.27361 -491.27361 1.9553477 2.3565662 -0.83755928 4.3470364 -491.27361 0 193700 -491.27361 -491.27361 0.0071145801 0.023317357 0.032527425 -0.034501042 -491.27361 0 193800 -491.27361 -491.27361 0.0019590752 0.00096578999 0.0029474639 0.0019639719 -491.27361 0 193900 -491.27361 -491.27361 0.00019204379 -0.00012122096 0.00028803628 0.00040931606 -491.27361 0 194000 -491.27361 -491.27361 2.0435371e-07 -3.5461617e-07 6.4234659e-07 3.2533071e-07 -491.27361 0 194002 -491.27361 -491.27361 1.099423e-06 2.6336672e-06 -1.8140477e-07 8.4600665e-07 -491.27361 0 Loop time of 22.7562 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 = -491.273357788 -491.273614634 -491.273614634 Force two-norm initial, final = 0.391485 2.30381e-09 Force max component initial, final = 0.263909 2.08523e-09 Final line search alpha, max atom move = 1 2.08523e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.022 | 21.022 | 21.022 | 0.0 | 92.38 Neigh | 0.23801 | 0.23801 | 0.23801 | 0.0 | 1.05 Comm | 0.32679 | 0.32679 | 0.32679 | 0.0 | 1.44 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.01 Other | | 1.167 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 194002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194002 -491.32812 -491.32812 -111.69917 488.30643 -290.6515 -532.75243 -491.32812 0 194100 -491.32877 -491.32877 -10.800461 -23.069106 -10.581684 1.2494067 -491.32877 0 194200 -491.32877 -491.32877 3.206827 3.4668076 3.5555216 2.5981518 -491.32877 0 194300 -491.32877 -491.32877 -1.4809833 -2.3046519 -0.75490831 -1.3833897 -491.32877 0 194400 -491.32877 -491.32877 0.064273363 -0.12187319 0.22872808 0.085965195 -491.32877 0 194500 -491.32877 -491.32877 -9.6571858e-05 0.00010150117 0.00017894651 -0.00057016325 -491.32877 0 194600 -491.32877 -491.32877 -9.7030173e-06 -9.9131563e-06 -1.5311571e-05 -3.8843244e-06 -491.32877 0 194700 -491.32877 -491.32877 -1.6485423e-09 -6.8350648e-09 -4.5021082e-09 6.3915463e-09 -491.32877 0 194800 -491.32877 -491.32877 -1.3525314e-08 2.718529e-09 -4.1260207e-08 -2.0342625e-09 -491.32877 0 194871 -491.32877 -491.32877 7.3295769e-09 1.5166788e-08 8.9820116e-09 -2.1600687e-09 -491.32877 0 Loop time of 29.6501 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.328117306 -491.328772806 -491.328772806 Force two-norm initial, final = 0.633469 1.48241e-11 Force max component initial, final = 0.421853 1.20068e-11 Final line search alpha, max atom move = 1 1.20068e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.966 | 26.966 | 26.966 | 0.0 | 90.95 Neigh | 0.64148 | 0.64148 | 0.64148 | 0.0 | 2.16 Comm | 0.57337 | 0.57337 | 0.57337 | 0.0 | 1.93 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0020592 | 0.0020592 | 0.0020592 | 0.0 | 0.01 Other | | 1.466 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194871 -491.39952 -491.39952 -147.03068 652.69473 -402.37102 -691.41575 -491.39952 0 194900 -491.40052 -491.40052 63.346751 104.71333 2.3952809 82.931639 -491.40052 0 195000 -491.40063 -491.40063 -9.8011189 -11.371437 -12.299022 -5.7328978 -491.40063 0 195100 -491.40064 -491.40064 -2.1208253 -1.5193974 -2.2035817 -2.6394967 -491.40064 0 195200 -491.40064 -491.40064 -0.054325492 -0.084256415 -0.118262 0.039541939 -491.40064 0 195252 -491.40064 -491.40064 -0.00099153305 0.0019809637 -0.003193403 -0.0017621598 -491.40064 0 Loop time of 13.2178 on 1 procs for 381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.399523191 -491.400636689 -491.400636689 Force two-norm initial, final = 0.838496 5.06766e-06 Force max component initial, final = 0.547451 2.52862e-06 Final line search alpha, max atom move = 1 2.52862e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.735 | 11.735 | 11.735 | 0.0 | 88.79 Neigh | 0.5819 | 0.5819 | 0.5819 | 0.0 | 4.40 Comm | 0.30713 | 0.30713 | 0.30713 | 0.0 | 2.32 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.01 Other | | 0.5922 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 195252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195252 -491.48138 -491.48138 -170.43865 785.21768 -505.15771 -791.37591 -491.48138 0 195300 -491.48282 -491.48282 -45.305496 -85.786025 -52.238634 2.1081703 -491.48282 0 195400 -491.48286 -491.48286 -0.25866532 0.15157339 -0.80293849 -0.12463085 -491.48286 0 195500 -491.48286 -491.48286 0.14945979 0.2983816 -0.36232048 0.51231824 -491.48286 0 195600 -491.48286 -491.48286 0.037560289 0.024334646 0.024651334 0.063694888 -491.48286 0 195639 -491.48286 -491.48286 -0.0014577219 -0.010984052 -0.010518305 0.017129192 -491.48286 0 Loop time of 13.3711 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.481375549 -491.482858204 -491.482858204 Force two-norm initial, final = 0.992078 2.99466e-05 Force max component initial, final = 0.626541 1.35628e-05 Final line search alpha, max atom move = 1 1.35628e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.005 | 12.005 | 12.005 | 0.0 | 89.78 Neigh | 0.48979 | 0.48979 | 0.48979 | 0.0 | 3.66 Comm | 0.29885 | 0.29885 | 0.29885 | 0.0 | 2.24 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.01 Other | | 0.5768 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 195639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195639 -491.56546 -491.56546 -171.53403 879.13257 -589.96518 -803.76947 -491.56546 0 195700 -491.56703 -491.56703 -7.8022365 -27.678507 56.527817 -52.25602 -491.56703 0 195800 -491.56706 -491.56706 4.397201 4.6696537 0.21788248 8.304067 -491.56706 0 195900 -491.56706 -491.56706 -0.79448799 1.526721 -3.4901164 -0.42006859 -491.56706 0 196000 -491.56706 -491.56706 0.37292703 0.1292476 0.52735129 0.4621822 -491.56706 0 196100 -491.56706 -491.56706 -0.0058672513 -0.19425449 -0.045170563 0.22182329 -491.56706 0 196200 -491.56706 -491.56706 0.0022061389 -0.0034173185 0.012665561 -0.0026298261 -491.56706 0 196205 -491.56706 -491.56706 0.0066143083 0.010601382 0.0015603604 0.0076811827 -491.56706 0 Loop time of 19.6214 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.565464167 -491.567059084 -491.567059084 Force two-norm initial, final = 1.07452 1.09228e-05 Force max component initial, final = 0.695947 8.38866e-06 Final line search alpha, max atom move = 1 8.38866e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.639 | 17.639 | 17.639 | 0.0 | 89.89 Neigh | 0.86643 | 0.86643 | 0.86643 | 0.0 | 4.42 Comm | 0.3167 | 0.3167 | 0.3167 | 0.0 | 1.61 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.7981 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196205 -491.6415 -491.6415 -156.29958 918.22003 -661.89468 -725.2241 -491.6415 0 196300 -491.64287 -491.64287 -6.1422954 1.6257879 -11.92836 -8.1243139 -491.64287 0 196400 -491.64288 -491.64288 0.96180769 3.5337707 -1.6828195 1.0344718 -491.64288 0 196500 -491.64288 -491.64288 1.196415 0.016084239 0.16196535 3.4111953 -491.64288 0 196600 -491.64288 -491.64288 -0.041844258 -0.57603357 0.22215315 0.22834765 -491.64288 0 196700 -491.64288 -491.64288 -0.0030236446 -0.0034518766 0.0039908193 -0.0096098765 -491.64288 0 196800 -491.64288 -491.64288 1.9365331e-07 1.703537e-06 -2.5486809e-06 1.4261038e-06 -491.64288 0 196900 -491.64288 -491.64288 -7.7905617e-10 1.1042804e-08 -1.486715e-08 1.4871778e-09 -491.64288 0 196952 -491.64288 -491.64288 -3.8392126e-08 6.4903354e-09 -8.4070723e-08 -3.7595989e-08 -491.64288 0 Loop time of 25.6285 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.641504942 -491.642881904 -491.642881904 Force two-norm initial, final = 1.08208 7.42841e-11 Force max component initial, final = 0.726817 6.65579e-11 Final line search alpha, max atom move = 1 6.65579e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.093 | 23.093 | 23.093 | 0.0 | 90.11 Neigh | 0.68695 | 0.68695 | 0.68695 | 0.0 | 2.68 Comm | 0.54833 | 0.54833 | 0.54833 | 0.0 | 2.14 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.01 Other | | 1.298 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196952 -491.69783 -491.69783 -115.25781 900.13155 -708.28991 -537.61507 -491.69783 0 197000 -491.69867 -491.69867 -23.010435 13.699003 -62.973996 -19.756312 -491.69867 0 197100 -491.6987 -491.6987 2.6390034 1.3135346 0.41654656 6.1869291 -491.6987 0 197200 -491.6987 -491.6987 -0.65384 -1.2911335 -0.65773807 -0.012648411 -491.6987 0 197300 -491.6987 -491.6987 0.013239826 0.024969105 -0.042655346 0.057405718 -491.6987 0 197400 -491.6987 -491.6987 6.792875e-05 7.7390148e-05 0.00025109822 -0.00012470211 -491.6987 0 197500 -491.6987 -491.6987 9.3723222e-07 -1.0091671e-05 7.8914959e-06 5.0118715e-06 -491.6987 0 197600 -491.6987 -491.6987 1.8457426e-08 -4.6633556e-07 8.8645159e-07 -3.6474375e-07 -491.6987 0 197657 -491.6987 -491.6987 -1.5075224e-08 5.5075279e-09 -2.2981217e-08 -2.7751981e-08 -491.6987 0 Loop time of 24.1396 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 = energy tolerance Energy initial, next-to-last, final = -491.697829243 -491.698701414 -491.698701414 Force two-norm initial, final = 1.0121 5.30851e-11 Force max component initial, final = 0.712434 2.19668e-11 Final line search alpha, max atom move = 1 2.19668e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.867 | 21.867 | 21.867 | 0.0 | 90.58 Neigh | 0.54912 | 0.54912 | 0.54912 | 0.0 | 2.27 Comm | 0.55491 | 0.55491 | 0.55491 | 0.0 | 2.30 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.01789 | 0.01789 | 0.01789 | 0.0 | 0.07 Other | | 1.151 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 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 : 197657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197657 -491.72257 -491.72257 -47.923027 814.36062 -725.16116 -232.96853 -491.72257 0 197700 -491.7229 -491.7229 -5.9567728 -5.3726381 -6.8447546 -5.6529256 -491.7229 0 197800 -491.72291 -491.72291 1.1674851 -0.32791101 0.87310719 2.9572592 -491.72291 0 197900 -491.72291 -491.72291 -1.1613437 -1.7273858 -1.6241681 -0.13247721 -491.72291 0 198000 -491.72291 -491.72291 0.015512782 0.02674163 0.067062283 -0.047265565 -491.72291 0 198100 -491.72291 -491.72291 0.0053046568 0.0088083052 0.0024630897 0.0046425755 -491.72291 0 198200 -491.72291 -491.72291 6.5960439e-07 2.1599524e-06 -1.927846e-06 1.7467068e-06 -491.72291 0 198300 -491.72291 -491.72291 -5.9368232e-08 -4.6209065e-08 -2.094273e-08 -1.109529e-07 -491.72291 0 198400 -491.72291 -491.72291 2.7914812e-09 7.7858213e-10 5.1624914e-09 2.4333701e-09 -491.72291 0 198455 -491.72291 -491.72291 4.7572217e-09 4.6836199e-09 3.1830124e-09 6.4050327e-09 -491.72291 0 Loop time of 26.8645 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.722565069 -491.722910655 -491.722910655 Force two-norm initial, final = 0.8852 7.0209e-12 Force max component initial, final = 0.644506 5.0693e-12 Final line search alpha, max atom move = 1 5.0693e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.548 | 24.548 | 24.548 | 0.0 | 91.38 Neigh | 0.25416 | 0.25416 | 0.25416 | 0.0 | 0.95 Comm | 0.57299 | 0.57299 | 0.57299 | 0.0 | 2.13 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.042783 | 0.042783 | 0.042783 | 0.0 | 0.16 Other | | 1.446 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198455 -491.70551 -491.70551 39.86007 666.90929 -711.4197 164.09062 -491.70551 0 198500 -491.70575 -491.70575 3.6738791 4.8393573 -5.1436124 11.325892 -491.70575 0 198600 -491.70576 -491.70576 1.270951 2.4568167 0.91032806 0.44570839 -491.70576 0 198700 -491.70576 -491.70576 0.55199118 1.0532087 -0.85876545 1.4615302 -491.70576 0 198800 -491.70576 -491.70576 0.44959962 1.1298634 0.36719554 -0.14826011 -491.70576 0 198900 -491.70576 -491.70576 -0.099037798 -0.09483602 -0.067986869 -0.13429051 -491.70576 0 199000 -491.70576 -491.70576 -0.17874387 -0.1783162 -0.22566326 -0.13225215 -491.70576 0 199100 -491.70576 -491.70576 -0.049687389 -0.014954289 0.0079892325 -0.14209711 -491.70576 0 199200 -491.70576 -491.70576 0.0025092609 0.0044483979 0.003283269 -0.00020388404 -491.70576 0 199300 -491.70576 -491.70576 -3.0402085e-05 -2.2831189e-05 -4.4134287e-05 -2.424078e-05 -491.70576 0 199400 -491.70576 -491.70576 -6.1967917e-06 -5.053991e-06 -6.2311474e-06 -7.3052368e-06 -491.70576 0 199500 -491.70576 -491.70576 4.3574285e-08 2.5881474e-08 -3.1219237e-08 1.3606062e-07 -491.70576 0 199530 -491.70576 -491.70576 9.1733182e-09 2.9814026e-09 1.1650564e-08 1.2887988e-08 -491.70576 0 Loop time of 36.0348 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 = -491.705514984 -491.705761136 -491.705761136 Force two-norm initial, final = 0.78457 1.59289e-11 Force max component initial, final = 0.56302 1.01994e-11 Final line search alpha, max atom move = 1 1.01994e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.364 | 33.364 | 33.364 | 0.0 | 92.59 Neigh | 0.31154 | 0.31154 | 0.31154 | 0.0 | 0.86 Comm | 0.59408 | 0.59408 | 0.59408 | 0.0 | 1.65 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.00 Modify | 0.0025029 | 0.0025029 | 0.0025029 | 0.0 | 0.01 Other | | 1.762 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199530 -491.64056 -491.64056 133.36498 452.82231 -673.89645 621.1691 -491.64056 0 199600 -491.64153 -491.64153 -9.0825795 -19.288193 -6.5871358 -1.3724093 -491.64153 0 199700 -491.64155 -491.64155 -0.12632841 0.64293322 -1.8265019 0.80458346 -491.64155 0 199800 -491.64155 -491.64155 -0.012688864 0.024076717 -0.037165781 -0.024977529 -491.64155 0 199900 -491.64155 -491.64155 -0.00045386434 -0.013872366 -0.018821017 0.03133179 -491.64155 0 200000 -491.64155 -491.64155 -0.00027269967 -0.00077151313 -0.00073703361 0.00069044772 -491.64155 0 200100 -491.64155 -491.64155 -1.4097562e-07 -3.2128513e-07 -1.574792e-07 5.5837462e-08 -491.64155 0 200200 -491.64155 -491.64155 1.8833244e-08 1.1477968e-08 2.9760064e-08 1.5261699e-08 -491.64155 0 200204 -491.64155 -491.64155 -2.9239536e-09 1.144004e-08 4.7282894e-09 -2.494019e-08 -491.64155 0 Loop time of 22.8495 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.640564034 -491.641549608 -491.641549608 Force two-norm initial, final = 0.827576 2.63315e-11 Force max component initial, final = 0.533336 1.97364e-11 Final line search alpha, max atom move = 1 1.97364e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.82 | 20.82 | 20.82 | 0.0 | 91.12 Neigh | 0.40684 | 0.40684 | 0.40684 | 0.0 | 1.78 Comm | 0.51258 | 0.51258 | 0.51258 | 0.0 | 2.24 Output | 0.01668 | 0.01668 | 0.01668 | 0.0 | 0.07 Modify | 0.03832 | 0.03832 | 0.03832 | 0.0 | 0.17 Other | | 1.055 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 200204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200204 -491.52731 -491.52731 235.7351 211.31689 -605.04434 1100.9327 -491.52731 0 200300 -491.53 -491.53 -4.7545811 -2.608146 -12.098993 0.44339546 -491.53 0 200400 -491.53001 -491.53001 -0.22571351 -0.094038302 -0.46572385 -0.11737836 -491.53001 0 200500 -491.53001 -491.53001 -0.1322563 -0.19394671 0.10647105 -0.30929326 -491.53001 0 200600 -491.53001 -491.53001 0.0013616598 -0.0026081569 0.0047506666 0.0019424698 -491.53001 0 200700 -491.53001 -491.53001 6.0551409e-07 3.5507398e-06 -2.4090235e-06 6.74826e-07 -491.53001 0 200729 -491.53001 -491.53001 -1.4060865e-07 1.4774722e-08 -3.8158561e-09 -4.3278481e-07 -491.53001 0 Loop time of 18.1851 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 = -491.527313198 -491.530014694 -491.530014694 Force two-norm initial, final = 1.05264 4.95999e-10 Force max component initial, final = 0.871367 3.42489e-10 Final line search alpha, max atom move = 1 3.42489e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.364 | 16.364 | 16.364 | 0.0 | 89.99 Neigh | 0.57787 | 0.57787 | 0.57787 | 0.0 | 3.18 Comm | 0.29217 | 0.29217 | 0.29217 | 0.0 | 1.61 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.12 Other | | 0.9293 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200729 -491.37148 -491.37148 327.46176 -44.231959 -518.65542 1545.2727 -491.37148 0 200800 -491.37642 -491.37642 0.66420663 11.420877 -6.8713458 -2.5569115 -491.37642 0 200900 -491.37652 -491.37652 3.2818671 3.6478743 0.89918084 5.2985461 -491.37652 0 201000 -491.37653 -491.37653 -0.003358909 -0.027421795 -0.69094275 0.70828782 -491.37653 0 201100 -491.37653 -491.37653 0.016091868 -0.02940153 0.028472873 0.049204262 -491.37653 0 201200 -491.37653 -491.37653 -0.0090299144 -0.008029418 -0.0096608146 -0.0093995106 -491.37653 0 201300 -491.37653 -491.37653 -3.238906e-05 -0.0006360087 0.00053404226 4.7992627e-06 -491.37653 0 201400 -491.37653 -491.37653 6.8932539e-08 2.5324757e-06 -3.6491877e-06 1.3235096e-06 -491.37653 0 201500 -491.37653 -491.37653 -2.1051707e-08 -2.0716859e-08 -2.9651878e-08 -1.2786382e-08 -491.37653 0 201582 -491.37653 -491.37653 -2.7749529e-09 -3.1031219e-09 1.6840353e-09 -6.905772e-09 -491.37653 0 Loop time of 29.4181 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 = -491.371478106 -491.376525316 -491.376525316 Force two-norm initial, final = 1.35747 7.71117e-12 Force max component initial, final = 1.22322 5.46543e-12 Final line search alpha, max atom move = 1 5.46543e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.388 | 26.388 | 26.388 | 0.0 | 89.70 Neigh | 1.0169 | 1.0169 | 1.0169 | 0.0 | 3.46 Comm | 0.6145 | 0.6145 | 0.6145 | 0.0 | 2.09 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.01 Other | | 1.396 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201582 -491.18338 -491.18338 401.0985 -278.65068 -431.59222 1913.5384 -491.18338 0 201600 -491.18967 -491.18967 53.482094 86.559198 43.853445 30.03364 -491.18967 0 201700 -491.19079 -491.19079 23.760223 45.799246 32.521787 -7.0403642 -491.19079 0 201800 -491.1908 -491.1908 0.59661922 0.76487005 1.1784979 -0.1535103 -491.1908 0 201900 -491.1908 -491.1908 0.37700948 1.1650489 0.18029196 -0.21431239 -491.1908 0 201956 -491.1908 -491.1908 -0.021127059 0.022888106 -0.13004865 0.04377937 -491.1908 0 Loop time of 13.6802 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.18338339 -491.190797545 -491.190797545 Force two-norm initial, final = 1.65086 0.000118462 Force max component initial, final = 1.51502 0.000102996 Final line search alpha, max atom move = 1 0.000102996 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.632 | 11.632 | 11.632 | 0.0 | 85.03 Neigh | 1.0933 | 1.0933 | 1.0933 | 0.0 | 7.99 Comm | 0.24875 | 0.24875 | 0.24875 | 0.0 | 1.82 Output | 0.020633 | 0.020633 | 0.020633 | 0.0 | 0.15 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.01 Other | | 0.6845 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201956 -490.97562 -490.97562 448.56287 -472.61061 -346.4785 2164.7777 -490.97562 0 202000 -490.98438 -490.98438 -21.663295 27.76316 -3.9313406 -88.821704 -490.98438 0 202100 -490.98478 -490.98478 -10.424639 20.082306 -29.979444 -21.37678 -490.98478 0 202200 -490.98478 -490.98478 -1.0164021 -1.869979 2.6766343 -3.8558617 -490.98478 0 202300 -490.98479 -490.98479 -0.26150441 -0.064258847 -0.031697592 -0.6885568 -490.98479 0 202400 -490.98479 -490.98479 -0.044543832 -0.018633556 0.019526247 -0.13452419 -490.98479 0 202500 -490.98479 -490.98479 -0.0030077451 0.0037234776 -0.0047135241 -0.0080331888 -490.98479 0 202600 -490.98479 -490.98479 -0.011044797 0.0045732054 -0.0056297305 -0.032077867 -490.98479 0 202621 -490.98479 -490.98479 0.0019678685 0.0045714977 -0.00015911309 0.001491221 -490.98479 0 Loop time of 23.3083 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.975615657 -490.984785159 -490.984785159 Force two-norm initial, final = 1.86719 5.11814e-06 Force max component initial, final = 1.71434 3.62206e-06 Final line search alpha, max atom move = 1 3.62206e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.519 | 20.519 | 20.519 | 0.0 | 88.03 Neigh | 1.3098 | 1.3098 | 1.3098 | 0.0 | 5.62 Comm | 0.54911 | 0.54911 | 0.54911 | 0.0 | 2.36 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.01 Other | | 0.9282 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202621 -490.76067 -490.76067 474.07235 -605.91512 -264.89363 2293.0258 -490.76067 0 202700 -490.77053 -490.77053 17.401649 20.565813 -27.372553 59.011686 -490.77053 0 202800 -490.77062 -490.77062 -24.951112 -23.493496 -19.164134 -32.195706 -490.77062 0 202900 -490.77062 -490.77062 1.6092414 2.635239 0.72453747 1.4679478 -490.77062 0 203000 -490.77062 -490.77062 0.025537465 0.03121939 0.031750095 0.013642911 -490.77062 0 203100 -490.77062 -490.77062 0.00089903373 0.0016256521 0.00028261629 0.00078883283 -490.77062 0 203200 -490.77062 -490.77062 3.3642285e-06 9.6492229e-06 1.7711247e-06 -1.3276621e-06 -490.77062 0 203300 -490.77062 -490.77062 3.0307641e-08 -4.2396973e-09 9.7414653e-08 -2.2520318e-09 -490.77062 0 203367 -490.77062 -490.77062 -6.8051774e-09 1.2456379e-08 -2.7050445e-08 -5.8214665e-09 -490.77062 0 Loop time of 25.8766 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.760673606 -490.77062089 -490.77062089 Force two-norm initial, final = 1.98458 2.60655e-11 Force max component initial, final = 1.8164 2.14337e-11 Final line search alpha, max atom move = 1 2.14337e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.274 | 23.274 | 23.274 | 0.0 | 89.94 Neigh | 1.0466 | 1.0466 | 1.0466 | 0.0 | 4.04 Comm | 0.37984 | 0.37984 | 0.37984 | 0.0 | 1.47 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.042508 | 0.042508 | 0.042508 | 0.0 | 0.16 Other | | 1.134 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203367 -490.54952 -490.54952 474.18021 -683.13441 -197.8621 2303.5372 -490.54952 0 203400 -490.55858 -490.55858 43.6093 81.226998 134.65298 -85.052077 -490.55858 0 203500 -490.55923 -490.55923 15.278933 54.60561 20.17896 -28.947772 -490.55923 0 203600 -490.55925 -490.55925 -2.2937745 2.9828118 -9.4487698 -0.41536559 -490.55925 0 203700 -490.55925 -490.55925 -0.89283923 -0.58844403 -3.6100138 1.5199402 -490.55925 0 203800 -490.55925 -490.55925 0.58087387 0.056717015 0.57751644 1.1083882 -490.55925 0 203900 -490.55925 -490.55925 -0.0019524171 -0.016337212 0.030741855 -0.020261895 -490.55925 0 204000 -490.55925 -490.55925 -0.00060562737 -0.000807602 -0.00032040453 -0.00068887558 -490.55925 0 204071 -490.55925 -490.55925 -5.2446302e-05 -0.0002631957 4.5958004e-05 5.9898785e-05 -490.55925 0 Loop time of 24.6145 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.549517449 -490.55924839 -490.55924839 Force two-norm initial, final = 2.00222 2.24507e-07 Force max component initial, final = 1.82528 2.08668e-07 Final line search alpha, max atom move = 1 2.08668e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.847 | 21.847 | 21.847 | 0.0 | 88.76 Neigh | 1.0816 | 1.0816 | 1.0816 | 0.0 | 4.39 Comm | 0.5808 | 0.5808 | 0.5808 | 0.0 | 2.36 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.021997 | 0.021997 | 0.021997 | 0.0 | 0.09 Other | | 1.083 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 98 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 : 204071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204071 -490.351 -490.351 451.45226 -707.70785 -144.9004 2206.965 -490.351 0 204100 -490.35912 -490.35912 -6.4727985 -55.603225 18.522776 17.662053 -490.35912 0 204200 -490.3597 -490.3597 0.040350686 0.35805128 -4.0996201 3.8626209 -490.3597 0 204300 -490.3597 -490.3597 0.45827641 1.3399 -3.1762099 3.2111391 -490.3597 0 204400 -490.3597 -490.3597 0.48755692 -0.043847231 0.60253594 0.90398203 -490.3597 0 204500 -490.3597 -490.3597 -0.23668936 -0.49533798 -0.0473743 -0.16735579 -490.3597 0 204600 -490.3597 -490.3597 -0.0098047941 -0.012689724 -0.00019920713 -0.016525452 -490.3597 0 204700 -490.3597 -490.3597 -0.0016699513 -0.0022259273 -0.0013520795 -0.0014318469 -490.3597 0 204800 -490.3597 -490.3597 -4.0113442e-07 -8.4374352e-06 -1.3564381e-05 2.0798413e-05 -490.3597 0 204900 -490.3597 -490.3597 -3.2946245e-08 -3.1634396e-08 -6.3383793e-08 -3.8205442e-09 -490.3597 0 205000 -490.3597 -490.3597 9.5913257e-09 6.3006846e-09 2.2214166e-08 2.5912626e-10 -490.3597 0 Loop time of 31.8528 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.350998928 -490.359704142 -490.359704142 Force two-norm initial, final = 1.92633 2.52435e-11 Force max component initial, final = 1.7493 1.76117e-11 Final line search alpha, max atom move = 1 1.76117e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.859 | 28.859 | 28.859 | 0.0 | 90.60 Neigh | 0.63312 | 0.63312 | 0.63312 | 0.0 | 1.99 Comm | 0.71128 | 0.71128 | 0.71128 | 0.0 | 2.23 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.022679 | 0.022679 | 0.022679 | 0.0 | 0.07 Other | | 1.627 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71110 ave 71110 max 71110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71110 Ave neighs/atom = 613.017 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 : 205000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205000 -490.17181 -490.17181 408.30926 -686.01774 -107.66448 2018.61 -490.17181 0 205100 -490.17892 -490.17892 9.7099333 -34.594774 -21.835247 85.559821 -490.17892 0 205200 -490.17896 -490.17896 -13.646374 -14.382963 -27.24396 0.68780233 -490.17896 0 205300 -490.17897 -490.17897 0.50166523 -1.8114621 1.6013963 1.7150615 -490.17897 0 205400 -490.17897 -490.17897 -0.059444814 0.074574277 -0.22604604 -0.026862679 -490.17897 0 205492 -490.17897 -490.17897 0.040652741 0.026022534 0.04141848 0.054517209 -490.17897 0 Loop time of 18.1298 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.171813908 -490.178967666 -490.178967666 Force two-norm initial, final = 1.76926 6.22177e-05 Force max component initial, final = 1.60049 4.32191e-05 Final line search alpha, max atom move = 1 4.32191e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15 | 15 | 15 | 0.0 | 82.74 Neigh | 1.7542 | 1.7542 | 1.7542 | 0.0 | 9.68 Comm | 0.56912 | 0.56912 | 0.56912 | 0.0 | 3.14 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.01 Other | | 0.8048 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 Neighbor list builds = 144 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205492 -490.01684 -490.01684 355.6123 -622.21472 -75.887264 1764.9389 -490.01684 0 205500 -490.02094 -490.02094 -403.06691 -64.258396 -1018.0625 -126.8798 -490.02094 0 205600 -490.02221 -490.02221 10.677228 -1.3511136 26.682349 6.7004474 -490.02221 0 205700 -490.02223 -490.02223 2.5071136 -1.3312598 -3.4694635 12.322064 -490.02223 0 205800 -490.02223 -490.02223 0.16958462 0.26065364 -0.016793711 0.26489394 -490.02223 0 205900 -490.02223 -490.02223 0.040996099 0.037596745 0.0079978002 0.077393753 -490.02223 0 206000 -490.02223 -490.02223 -0.00016604295 0.00011155147 0.00019457756 -0.00080425789 -490.02223 0 206100 -490.02223 -490.02223 -1.0587954e-05 7.0592547e-07 -6.796972e-05 3.5499934e-05 -490.02223 0 206200 -490.02223 -490.02223 1.2540899e-07 4.3298873e-07 1.0137031e-08 -6.6898784e-08 -490.02223 0 206275 -490.02223 -490.02223 -5.6728284e-08 5.7502004e-08 -4.0315294e-07 1.7546608e-07 -490.02223 0 Loop time of 27.102 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 = -490.016838726 -490.022226667 -490.022226667 Force two-norm initial, final = 1.5512 3.58623e-10 Force max component initial, final = 1.39977 3.19798e-10 Final line search alpha, max atom move = 1 3.19798e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.497 | 24.497 | 24.497 | 0.0 | 90.39 Neigh | 0.81357 | 0.81357 | 0.81357 | 0.0 | 3.00 Comm | 0.50975 | 0.50975 | 0.50975 | 0.0 | 1.88 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.01 Other | | 1.28 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206275 -489.88948 -489.88948 295.50892 -525.19859 -51.372797 1463.0982 -489.88948 0 206300 -489.89282 -489.89282 87.732983 113.1433 75.411394 74.644255 -489.89282 0 206400 -489.89314 -489.89314 -3.1371806 0.8403182 -3.8801891 -6.3716709 -489.89314 0 206500 -489.89314 -489.89314 -2.8587943 -1.3482736 -5.5474548 -1.6806544 -489.89314 0 206600 -489.89314 -489.89314 0.0034996763 0.001533792 0.0063659725 0.0025992645 -489.89314 0 206700 -489.89314 -489.89314 -5.7381769e-08 7.8149341e-07 -4.6022992e-07 -4.934088e-07 -489.89314 0 206800 -489.89314 -489.89314 1.5447821e-08 1.5732052e-08 1.6141706e-08 1.4469707e-08 -489.89314 0 206881 -489.89314 -489.89314 1.0081208e-08 2.4535217e-08 1.1242691e-08 -5.5342851e-09 -489.89314 0 Loop time of 20.8987 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 = -489.889479684 -489.893144697 -489.893144697 Force two-norm initial, final = 1.28748 2.36962e-11 Force max component initial, final = 1.16067 1.94707e-11 Final line search alpha, max atom move = 1 1.94707e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.668 | 18.668 | 18.668 | 0.0 | 89.32 Neigh | 0.72745 | 0.72745 | 0.72745 | 0.0 | 3.48 Comm | 0.41934 | 0.41934 | 0.41934 | 0.0 | 2.01 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.01 Other | | 1.082 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71038 ave 71038 max 71038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71038 Ave neighs/atom = 612.397 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206881 -489.79204 -489.79204 226.23059 -413.88089 -33.352206 1125.9249 -489.79204 0 206900 -489.79394 -489.79394 75.417638 175.59147 25.506859 25.154587 -489.79394 0 207000 -489.7942 -489.7942 -1.0302352 -1.9778823 0.31220142 -1.4250246 -489.7942 0 207100 -489.79421 -489.79421 1.2832744 1.9569939 0.11307778 1.7797516 -489.79421 0 207200 -489.79421 -489.79421 0.091238189 0.17372191 0.062599469 0.037393188 -489.79421 0 207300 -489.79421 -489.79421 7.8037475e-06 0.00079393756 -0.00080369253 3.316621e-05 -489.79421 0 207400 -489.79421 -489.79421 -3.1407594e-07 -5.9912809e-08 -6.8163541e-07 -2.0067961e-07 -489.79421 0 207471 -489.79421 -489.79421 -1.4164801e-08 5.8284803e-09 -4.1042196e-08 -7.2806873e-09 -489.79421 0 Loop time of 20.1476 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.792043629 -489.794205593 -489.794205593 Force two-norm initial, final = 0.992886 3.47447e-11 Force max component initial, final = 0.893385 3.25696e-11 Final line search alpha, max atom move = 1 3.25696e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.121 | 18.121 | 18.121 | 0.0 | 89.94 Neigh | 0.49959 | 0.49959 | 0.49959 | 0.0 | 2.48 Comm | 0.56659 | 0.56659 | 0.56659 | 0.0 | 2.81 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.11 Other | | 0.9381 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70986 ave 70986 max 70986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70986 Ave neighs/atom = 611.948 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207471 -489.72608 -489.72608 153.65769 -280.47214 -20.467307 761.91253 -489.72608 0 207500 -489.72701 -489.72701 15.020543 14.114347 14.099563 16.847721 -489.72701 0 207600 -489.72708 -489.72708 -1.0028756 0.70507874 -4.4655049 0.75179926 -489.72708 0 207700 -489.72708 -489.72708 0.53220868 -0.68735519 2.826622 -0.54264078 -489.72708 0 207800 -489.72708 -489.72708 -0.059186969 -0.10121415 -0.29707248 0.22072571 -489.72708 0 207900 -489.72708 -489.72708 -1.4904453e-05 -0.00027626832 -1.6279551e-05 0.00024783452 -489.72708 0 208000 -489.72708 -489.72708 5.5915376e-08 4.6225052e-08 6.5215484e-08 5.6305593e-08 -489.72708 0 208100 -489.72708 -489.72708 5.1908649e-08 4.7026704e-08 3.1219355e-08 7.7479889e-08 -489.72708 0 208107 -489.72708 -489.72708 -3.1317936e-08 3.0348983e-09 -5.8361784e-08 -3.8626923e-08 -489.72708 0 Loop time of 21.4963 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.726077233 -489.727079403 -489.727079403 Force two-norm initial, final = 0.672257 6.12166e-11 Force max component initial, final = 0.604655 4.63198e-11 Final line search alpha, max atom move = 1 4.63198e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.393 | 19.393 | 19.393 | 0.0 | 90.22 Neigh | 0.59251 | 0.59251 | 0.59251 | 0.0 | 2.76 Comm | 0.42771 | 0.42771 | 0.42771 | 0.0 | 1.99 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.01 Other | | 1.081 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70962 ave 70962 max 70962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70962 Ave neighs/atom = 611.741 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208107 -489.69242 -489.69242 80.209404 -142.74047 -10.989917 394.3586 -489.69242 0 208200 -489.69269 -489.69269 -1.6175705 0.12615254 2.2936374 -7.2725015 -489.69269 0 208300 -489.69269 -489.69269 0.39335208 0.87919102 1.629538 -1.3286728 -489.69269 0 208400 -489.69269 -489.69269 -1.180317 -1.0355028 -1.9499353 -0.55551291 -489.69269 0 208500 -489.69269 -489.69269 0.019257761 0.054371638 -0.02880143 0.032203075 -489.69269 0 208600 -489.69269 -489.69269 0.01645129 0.004244625 0.034439084 0.01067016 -489.69269 0 208700 -489.69269 -489.69269 -0.00085806669 -0.0019507972 5.1911316e-05 -0.00067531424 -489.69269 0 208790 -489.69269 -489.69269 -2.7477512e-05 3.1457226e-05 -9.961696e-05 -1.4272802e-05 -489.69269 0 Loop time of 22.9172 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.692415357 -489.69269439 -489.69269439 Force two-norm initial, final = 0.347697 8.42675e-08 Force max component initial, final = 0.313 7.90687e-08 Final line search alpha, max atom move = 1 7.90687e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.875 | 20.875 | 20.875 | 0.0 | 91.09 Neigh | 0.3285 | 0.3285 | 0.3285 | 0.0 | 1.43 Comm | 0.45102 | 0.45102 | 0.45102 | 0.0 | 1.97 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.038177 | 0.038177 | 0.038177 | 0.0 | 0.17 Other | | 1.224 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 208790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208790 -489.69151 -489.69151 0.7332311 -6.2618267 -2.5250699 10.98659 -489.69151 0 208800 -489.69152 -489.69152 -9.0878966 -43.048106 2.7468379 13.037578 -489.69152 0 208900 -489.69152 -489.69152 -0.21913332 0.82254202 -0.67067289 -0.80926911 -489.69152 0 209000 -489.69152 -489.69152 0.059618858 0.05801319 0.075137124 0.045706261 -489.69152 0 209100 -489.69152 -489.69152 0.0046819104 0.0026375357 0.0097008684 0.0017073272 -489.69152 0 209200 -489.69152 -489.69152 1.0502265e-06 7.2105589e-06 9.5114478e-06 -1.3571327e-05 -489.69152 0 209300 -489.69152 -489.69152 3.5619994e-08 6.8472341e-08 6.015691e-08 -2.1769269e-08 -489.69152 0 209400 -489.69152 -489.69152 -6.2210554e-09 -1.4058009e-08 -1.6367673e-08 1.1762516e-08 -489.69152 0 209439 -489.69152 -489.69152 -5.7945566e-09 -1.256093e-08 8.615909e-09 -1.3438648e-08 -489.69152 0 Loop time of 21.5856 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.691505236 -489.691523844 -489.691523844 Force two-norm initial, final = 0.0281384 1.70318e-11 Force max component initial, final = 0.010357 1.06668e-11 Final line search alpha, max atom move = 1 1.06668e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.14 | 20.14 | 20.14 | 0.0 | 93.30 Neigh | 0.04833 | 0.04833 | 0.04833 | 0.0 | 0.22 Comm | 0.4976 | 0.4976 | 0.4976 | 0.0 | 2.31 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.01 Other | | 0.8977 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 209439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209439 -489.72331 -489.72331 -73.314328 136.67163 5.4586608 -362.07327 -489.72331 0 209500 -489.72355 -489.72355 -14.822347 -23.589181 -0.98119955 -19.896661 -489.72355 0 209600 -489.72356 -489.72356 0.60375745 -2.7409022 2.1543909 2.3977837 -489.72356 0 209700 -489.72356 -489.72356 -1.197743 -2.007381 -1.2043365 -0.38151145 -489.72356 0 209800 -489.72356 -489.72356 -0.42773403 -0.17762534 -0.61509463 -0.49048211 -489.72356 0 209867 -489.72356 -489.72356 0.059538171 0.17310583 -0.12063532 0.126144 -489.72356 0 Loop time of 14.6597 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 = -489.723314872 -489.723557049 -489.723557049 Force two-norm initial, final = 0.32074 0.000197499 Force max component initial, final = 0.287393 0.000137389 Final line search alpha, max atom move = 1 0.000137389 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.257 | 13.257 | 13.257 | 0.0 | 90.43 Neigh | 0.48453 | 0.48453 | 0.48453 | 0.0 | 3.31 Comm | 0.38151 | 0.38151 | 0.38151 | 0.0 | 2.60 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.01 Other | | 0.5351 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70970 ave 70970 max 70970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70970 Ave neighs/atom = 611.81 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 : 209867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209867 -489.7875 -489.7875 -141.97527 271.66512 16.733185 -714.32411 -489.7875 0 209900 -489.78833 -489.78833 14.964608 18.082413 31.901714 -5.0903035 -489.78833 0 210000 -489.78842 -489.78842 2.4257936 3.2021046 2.4106784 1.6645978 -489.78842 0 210100 -489.78842 -489.78842 1.3920225 1.0850009 1.9563426 1.1347239 -489.78842 0 210200 -489.78842 -489.78842 -0.27766297 -0.68055993 -0.076693122 -0.075735866 -489.78842 0 210300 -489.78842 -489.78842 -0.12549938 -0.02944484 -0.13345607 -0.21359723 -489.78842 0 210400 -489.78842 -489.78842 0.00068005661 -0.010995715 0.01215694 0.00087894509 -489.78842 0 210476 -489.78842 -489.78842 0.0037097903 0.0073287607 0.0022827263 0.0015178839 -489.78842 0 Loop time of 21.0001 on 1 procs for 609 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 = -489.787500895 -489.788417924 -489.788417924 Force two-norm initial, final = 0.632656 6.30875e-06 Force max component initial, final = 0.566956 5.81576e-06 Final line search alpha, max atom move = 1 5.81576e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.72 | 18.72 | 18.72 | 0.0 | 89.14 Neigh | 0.73791 | 0.73791 | 0.73791 | 0.0 | 3.51 Comm | 0.48967 | 0.48967 | 0.48967 | 0.0 | 2.33 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.01 Other | | 1.051 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210476 -489.88314 -489.88314 -213.8665 390.76816 28.188861 -1060.5565 -489.88314 0 210500 -489.88486 -489.88486 127.68721 -18.140266 230.4138 170.78808 -489.88486 0 210600 -489.88514 -489.88514 -2.4878384 -2.0794457 -0.78530808 -4.5987615 -489.88514 0 210700 -489.88515 -489.88515 -1.0452998 -1.645713 -4.0025553 2.512369 -489.88515 0 210800 -489.88515 -489.88515 -0.087071814 -0.12108956 -0.089921421 -0.050204465 -489.88515 0 210900 -489.88515 -489.88515 -3.5557425e-05 7.8046064e-05 4.5338387e-05 -0.00023005673 -489.88515 0 211000 -489.88515 -489.88515 1.6410989e-07 -5.3425136e-07 -4.7508804e-07 1.5016691e-06 -489.88515 0 211100 -489.88515 -489.88515 -4.6245103e-08 -3.7525273e-08 -3.8166903e-08 -6.3043132e-08 -489.88515 0 211170 -489.88515 -489.88515 -1.502956e-08 -9.1075264e-09 3.4707064e-08 -7.0688218e-08 -489.88515 0 Loop time of 23.5148 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.883138842 -489.885146645 -489.885146645 Force two-norm initial, final = 0.935246 6.49599e-11 Force max component initial, final = 0.841667 5.61021e-11 Final line search alpha, max atom move = 1 5.61021e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.567 | 21.567 | 21.567 | 0.0 | 91.72 Neigh | 0.46181 | 0.46181 | 0.46181 | 0.0 | 1.96 Comm | 0.45508 | 0.45508 | 0.45508 | 0.0 | 1.94 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.022038 | 0.022038 | 0.022038 | 0.0 | 0.09 Other | | 1.009 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211170 -490.00874 -490.00874 -277.66351 495.06898 45.077879 -1373.1374 -490.00874 0 211200 -490.01176 -490.01176 80.653439 316.15384 1.2334371 -75.426961 -490.01176 0 211300 -490.01216 -490.01216 5.5447972 15.71592 -9.3843217 10.302793 -490.01216 0 211400 -490.01216 -490.01216 1.8592847 2.5409016 -0.27769892 3.3146513 -490.01216 0 211500 -490.01216 -490.01216 1.3171003 1.9344606 1.4403732 0.57646727 -490.01216 0 211600 -490.01216 -490.01216 -0.040644052 0.030072974 -0.1053855 -0.046619629 -490.01216 0 211700 -490.01216 -490.01216 -0.0054600575 -0.00012341004 -0.011357311 -0.0048994517 -490.01216 0 211800 -490.01216 -490.01216 -0.00084548074 -0.0015658278 0.0017050493 -0.0026756636 -490.01216 0 211900 -490.01216 -490.01216 5.2076413e-05 5.1559377e-05 5.916112e-05 4.5508741e-05 -490.01216 0 211995 -490.01216 -490.01216 1.1007544e-08 -3.9777156e-10 2.4973195e-08 8.4472075e-09 -490.01216 0 Loop time of 28.0557 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 = -490.008743474 -490.012164841 -490.012164841 Force two-norm initial, final = 1.20841 8.03124e-11 Force max component initial, final = 1.08955 1.98127e-11 Final line search alpha, max atom move = 1 1.98127e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.218 | 25.218 | 25.218 | 0.0 | 89.89 Neigh | 0.82091 | 0.82091 | 0.82091 | 0.0 | 2.93 Comm | 0.55137 | 0.55137 | 0.55137 | 0.0 | 1.97 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.022332 | 0.022332 | 0.022332 | 0.0 | 0.08 Other | | 1.442 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71042 ave 71042 max 71042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71042 Ave neighs/atom = 612.431 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211995 -490.16201 -490.16201 -336.55557 577.22479 65.89403 -1652.7855 -490.16201 0 212000 -490.16534 -490.16534 -90.911699 206.80162 -214.81885 -264.71787 -490.16534 0 212100 -490.16699 -490.16699 -22.082298 -17.546957 -16.513373 -32.186565 -490.16699 0 212200 -490.16706 -490.16706 -2.7508263 -4.066085 -3.3101489 -0.87624504 -490.16706 0 212300 -490.16706 -490.16706 1.1418079 1.9505539 1.0882322 0.38663758 -490.16706 0 212400 -490.16706 -490.16706 -0.021006493 -0.023127243 -0.057508961 0.017616726 -490.16706 0 212500 -490.16706 -490.16706 0.0065943729 0.0079454929 0.001790087 0.010047539 -490.16706 0 212600 -490.16706 -490.16706 -0.00059250168 0.0018272012 -0.00018755791 -0.0034171484 -490.16706 0 212700 -490.16706 -490.16706 -3.1620847e-06 -4.0515992e-06 -2.4516104e-06 -2.9830445e-06 -490.16706 0 212800 -490.16706 -490.16706 -2.2134656e-08 -3.2351961e-08 -2.7191348e-08 -6.8606608e-09 -490.16706 0 212900 -490.16706 -490.16706 -3.0422025e-09 -2.8790247e-09 -3.7368036e-09 -2.5107791e-09 -490.16706 0 212904 -490.16706 -490.16706 -4.4933005e-09 -7.0737709e-09 -5.5905031e-09 -8.1562757e-10 -490.16706 0 Loop time of 31.0847 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.162014152 -490.167059757 -490.167059757 Force two-norm initial, final = 1.45016 7.80997e-12 Force max component initial, final = 1.31117 5.60929e-12 Final line search alpha, max atom move = 1 5.60929e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.227 | 28.227 | 28.227 | 0.0 | 90.81 Neigh | 0.79841 | 0.79841 | 0.79841 | 0.0 | 2.57 Comm | 0.61218 | 0.61218 | 0.61218 | 0.0 | 1.97 Output | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.00 Modify | 0.0022042 | 0.0022042 | 0.0022042 | 0.0 | 0.01 Other | | 1.445 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71098 ave 71098 max 71098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71098 Ave neighs/atom = 612.914 Neighbor list builds = 82 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212904 -490.3396 -490.3396 -384.05101 633.81139 94.641558 -1880.606 -490.3396 0 213000 -490.34613 -490.34613 -22.224072 -37.97678 74.454896 -103.15033 -490.34613 0 213100 -490.34629 -490.34629 1.5075883 -2.4529823 3.3178231 3.6579241 -490.34629 0 213200 -490.34629 -490.34629 0.51936755 -3.4676184 2.0449514 2.9807697 -490.34629 0 213300 -490.34629 -490.34629 -0.028106387 0.0086352069 -0.042475053 -0.050479315 -490.34629 0 213400 -490.34629 -490.34629 -0.0627888 -0.15182176 0.054657699 -0.091202334 -490.34629 0 213500 -490.34629 -490.34629 -0.00084130118 0.003367218 -0.007193671 0.0013025495 -490.34629 0 213600 -490.34629 -490.34629 -0.00042911276 0.0027326026 -0.00043781067 -0.0035821302 -490.34629 0 213694 -490.34629 -490.34629 1.4065152e-07 -4.6947429e-06 5.0351202e-06 8.157732e-08 -490.34629 0 Loop time of 27.4444 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.339597562 -490.346289843 -490.346289843 Force two-norm initial, final = 1.64561 5.58424e-09 Force max component initial, final = 1.49153 3.99255e-09 Final line search alpha, max atom move = 1 3.99255e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.39 | 24.39 | 24.39 | 0.0 | 88.87 Neigh | 1.1028 | 1.1028 | 1.1028 | 0.0 | 4.02 Comm | 0.58282 | 0.58282 | 0.58282 | 0.0 | 2.12 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0018353 | 0.0018353 | 0.0018353 | 0.0 | 0.01 Other | | 1.366 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71122 ave 71122 max 71122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71122 Ave neighs/atom = 613.121 Neighbor list builds = 110 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213694 -490.53668 -490.53668 -418.89175 654.36835 132.68397 -2043.7276 -490.53668 0 213700 -490.54205 -490.54205 -149.37996 -193.48101 -378.18594 123.52708 -490.54205 0 213800 -490.54473 -490.54473 20.66965 -28.876122 -12.804296 103.68937 -490.54473 0 213900 -490.54482 -490.54482 -0.18423557 -1.6460289 -0.30275703 1.3960792 -490.54482 0 214000 -490.54482 -490.54482 -0.17456213 0.57259173 -0.42624402 -0.67003411 -490.54482 0 214100 -490.54482 -490.54482 0.028966739 0.029084495 0.035308453 0.022507268 -490.54482 0 214200 -490.54482 -490.54482 0.00099387937 0.00059639865 0.00081070221 0.0015745373 -490.54482 0 214300 -490.54482 -490.54482 1.2361717e-06 -1.3462037e-05 1.8160289e-06 1.5354523e-05 -490.54482 0 214400 -490.54482 -490.54482 -1.0901748e-07 -1.1405781e-07 -1.1580769e-07 -9.7186957e-08 -490.54482 0 214445 -490.54482 -490.54482 1.3795475e-08 4.3692733e-08 -1.9021722e-08 1.6715413e-08 -490.54482 0 Loop time of 26.0083 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 = -490.536684108 -490.54482354 -490.54482354 Force two-norm initial, final = 1.78248 4.0641e-11 Force max component initial, final = 1.62044 3.46246e-11 Final line search alpha, max atom move = 1 3.46246e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.382 | 23.382 | 23.382 | 0.0 | 89.90 Neigh | 0.99435 | 0.99435 | 0.99435 | 0.0 | 3.82 Comm | 0.68718 | 0.68718 | 0.68718 | 0.0 | 2.64 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0017545 | 0.0017545 | 0.0017545 | 0.0 | 0.01 Other | | 0.9426 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214445 -490.74669 -490.74669 -441.41273 628.55088 179.65737 -2132.4465 -490.74669 0 214500 -490.75529 -490.75529 -14.901723 96.067762 -23.004807 -117.76813 -490.75529 0 214600 -490.7558 -490.7558 -4.3843933 -6.0943548 -3.7133989 -3.345426 -490.7558 0 214700 -490.75581 -490.75581 -0.72087637 -4.3624904 2.2263432 -0.026481891 -490.75581 0 214800 -490.75581 -490.75581 -1.1829332 -0.96915323 -0.99644928 -1.583197 -490.75581 0 214900 -490.75581 -490.75581 0.041604385 0.47274348 1.1107997 -1.4587301 -490.75581 0 214990 -490.75581 -490.75581 0.11573382 0.11065022 0.12636925 0.11018199 -490.75581 0 Loop time of 19.3624 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.746691629 -490.755813807 -490.755813807 Force two-norm initial, final = 1.85115 0.000212102 Force max component initial, final = 1.69027 0.00010014 Final line search alpha, max atom move = 1 0.00010014 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.614 | 16.614 | 16.614 | 0.0 | 85.81 Neigh | 1.4382 | 1.4382 | 1.4382 | 0.0 | 7.43 Comm | 0.3775 | 0.3775 | 0.3775 | 0.0 | 1.95 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.01 Other | | 0.9308 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214990 -490.96095 -490.96095 -440.00344 569.53932 240.7741 -2130.3237 -490.96095 0 215000 -490.96793 -490.96793 37.560304 564.12855 -444.28224 -7.1653913 -490.96793 0 215100 -490.97027 -490.97027 48.457264 51.013848 41.826221 52.531724 -490.97027 0 215200 -490.97033 -490.97033 -1.7883888 1.0014442 -5.2897542 -1.0768565 -490.97033 0 215300 -490.97033 -490.97033 -2.4504658 -5.393388 -1.5072474 -0.45076203 -490.97033 0 215400 -490.97033 -490.97033 0.18372422 0.15203455 0.25869891 0.1404392 -490.97033 0 215500 -490.97033 -490.97033 1.3567854e-06 0.00031844803 -0.00041066916 9.6291486e-05 -490.97033 0 215600 -490.97033 -490.97033 -3.5426631e-08 6.3274339e-06 -5.4204183e-06 -1.0132955e-06 -490.97033 0 215700 -490.97033 -490.97033 5.2585678e-08 4.6142597e-08 1.517317e-07 -4.0117265e-08 -490.97033 0 215763 -490.97033 -490.97033 -3.6317369e-10 -5.8279914e-09 6.2843994e-12 4.7321859e-09 -490.97033 0 Loop time of 26.8824 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.960948285 -490.970329256 -490.970329256 Force two-norm initial, final = 1.84302 7.25638e-12 Force max component initial, final = 1.68806 4.61554e-12 Final line search alpha, max atom move = 1 4.61554e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.759 | 23.759 | 23.759 | 0.0 | 88.38 Neigh | 1.2846 | 1.2846 | 1.2846 | 0.0 | 4.78 Comm | 0.47936 | 0.47936 | 0.47936 | 0.0 | 1.78 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0017943 | 0.0017943 | 0.0017943 | 0.0 | 0.01 Other | | 1.357 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215763 -491.16879 -491.16879 -422.32953 448.49976 313.26713 -2028.7555 -491.16879 0 215800 -491.17693 -491.17693 -16.06676 -28.338287 -8.1774065 -11.684586 -491.17693 0 215900 -491.17752 -491.17752 16.707217 42.468049 -16.499294 24.152895 -491.17752 0 216000 -491.17753 -491.17753 1.6275448 2.2166105 0.85921948 1.8068043 -491.17753 0 216100 -491.17753 -491.17753 -0.034106783 -0.05299338 -0.03756158 -0.011765389 -491.17753 0 216177 -491.17753 -491.17753 -0.0025769269 -0.040647407 0.063785891 -0.030869265 -491.17753 0 Loop time of 14.7083 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.16879398 -491.177528353 -491.177528353 Force two-norm initial, final = 1.74773 6.48959e-05 Force max component initial, final = 1.60709 5.05136e-05 Final line search alpha, max atom move = 1 5.05136e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.711 | 12.711 | 12.711 | 0.0 | 86.42 Neigh | 1.0062 | 1.0062 | 1.0062 | 0.0 | 6.84 Comm | 0.4302 | 0.4302 | 0.4302 | 0.0 | 2.92 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.01 Other | | 0.5602 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216177 -491.35811 -491.35811 -381.3 272.86803 396.62527 -1813.3933 -491.35811 0 216200 -491.36423 -491.36423 -14.51072 51.287316 36.744128 -131.5636 -491.36423 0 216300 -491.36527 -491.36527 0.1408072 14.096081 -6.2425372 -7.4311219 -491.36527 0 216400 -491.36529 -491.36529 3.9630356 -6.1811126 6.3641707 11.706049 -491.36529 0 216500 -491.36529 -491.36529 2.50888 5.5063561 0.32751712 1.6927667 -491.36529 0 216600 -491.36529 -491.36529 -0.073930155 -0.085318129 -0.070788387 -0.065683948 -491.36529 0 216700 -491.36529 -491.36529 -0.0041751882 -0.0020075575 -0.0038006994 -0.0067173078 -491.36529 0 216800 -491.36529 -491.36529 -4.9879802e-06 -4.0766874e-05 4.7486606e-05 -2.1683673e-05 -491.36529 0 216828 -491.36529 -491.36529 6.6943233e-05 5.5932832e-05 8.4125594e-05 6.0771273e-05 -491.36529 0 Loop time of 23.1328 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.358113803 -491.365292453 -491.365292453 Force two-norm initial, final = 1.56209 9.74935e-08 Force max component initial, final = 1.43609 6.66013e-08 Final line search alpha, max atom move = 1 6.66013e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.009 | 20.009 | 20.009 | 0.0 | 86.50 Neigh | 1.5533 | 1.5533 | 1.5533 | 0.0 | 6.71 Comm | 0.4571 | 0.4571 | 0.4571 | 0.0 | 1.98 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.09 Other | | 1.091 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216828 -491.51656 -491.51656 -316.2665 57.651172 486.03207 -1492.4827 -491.51656 0 216900 -491.52147 -491.52147 3.0146536 9.3633499 5.9771879 -6.296577 -491.52147 0 217000 -491.52155 -491.52155 -0.014034567 -1.5486669 1.2415001 0.26506305 -491.52155 0 217100 -491.52155 -491.52155 -0.055326396 1.4379468 -1.9420566 0.33813062 -491.52155 0 217200 -491.52155 -491.52155 -0.013627175 -0.021647973 -0.01132495 -0.0079086024 -491.52155 0 217300 -491.52155 -491.52155 -0.00012299918 7.0975973e-05 2.5195943e-05 -0.00046516946 -491.52155 0 217400 -491.52155 -491.52155 -2.6877244e-05 6.1020541e-06 -3.0730672e-05 -5.6003114e-05 -491.52155 0 217445 -491.52155 -491.52155 -1.4505972e-07 -1.2519629e-07 -1.511467e-07 -1.5883615e-07 -491.52155 0 Loop time of 21.2452 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.516560609 -491.521554959 -491.521554959 Force two-norm initial, final = 1.30688 2.97524e-10 Force max component initial, final = 1.18166 1.25783e-10 Final line search alpha, max atom move = 1 1.25783e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.21 | 19.21 | 19.21 | 0.0 | 90.42 Neigh | 0.59464 | 0.59464 | 0.59464 | 0.0 | 2.80 Comm | 0.43764 | 0.43764 | 0.43764 | 0.0 | 2.06 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.01 Other | | 1.001 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217445 -491.63363 -491.63363 -238.97504 -190.9604 573.42539 -1099.3901 -491.63363 0 217500 -491.63624 -491.63624 46.944677 -40.463444 3.5379131 177.75956 -491.63624 0 217600 -491.6364 -491.6364 -1.9575112 -0.39216159 -2.9103809 -2.569991 -491.6364 0 217700 -491.6364 -491.6364 -5.527105 -1.4180452 -9.4486116 -5.7146582 -491.6364 0 217800 -491.6364 -491.6364 -1.7781922 -2.3573057 -1.3377901 -1.6394807 -491.6364 0 217900 -491.6364 -491.6364 0.0050495323 0.00072795006 0.010956277 0.0034643698 -491.6364 0 218000 -491.6364 -491.6364 -0.00065319269 -0.0021807539 0.0014699967 -0.0012488209 -491.6364 0 218100 -491.6364 -491.6364 -5.9720355e-06 -8.5502491e-06 -2.591355e-06 -6.7745022e-06 -491.6364 0 218200 -491.6364 -491.6364 -6.4027576e-07 -5.2860484e-07 -6.2005743e-07 -7.7216502e-07 -491.6364 0 218300 -491.6364 -491.6364 5.6297804e-09 -1.3738009e-09 3.4120129e-09 1.4851129e-08 -491.6364 0 218399 -491.6364 -491.6364 2.0972721e-09 2.0204662e-09 1.8166204e-09 2.4547299e-09 -491.6364 0 Loop time of 33.1436 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.633633604 -491.636399495 -491.636399495 Force two-norm initial, final = 1.0366 4.17057e-12 Force max component initial, final = 0.870267 1.94344e-12 Final line search alpha, max atom move = 1 1.94344e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.658 | 29.658 | 29.658 | 0.0 | 89.48 Neigh | 1.4204 | 1.4204 | 1.4204 | 0.0 | 4.29 Comm | 0.69743 | 0.69743 | 0.69743 | 0.0 | 2.10 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.018533 | 0.018533 | 0.018533 | 0.0 | 0.06 Other | | 1.349 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218399 -491.703 -491.703 -143.51727 -433.94946 650.76448 -647.36684 -491.703 0 218400 -491.70315 -491.70315 145.53025 32.386774 161.57342 242.63056 -491.70315 0 218500 -491.70405 -491.70405 5.5816971 2.4664656 1.4012045 12.877421 -491.70405 0 218600 -491.70406 -491.70406 -0.75404322 -1.3120275 0.071389669 -1.0214918 -491.70406 0 218700 -491.70406 -491.70406 -0.29919744 -1.7716943 -0.1300106 1.0041126 -491.70406 0 218800 -491.70406 -491.70406 -1.4700326 -1.2648227 -2.7305376 -0.41473767 -491.70406 0 218900 -491.70406 -491.70406 -0.17743113 -0.20782608 -0.010500815 -0.31396649 -491.70406 0 218924 -491.70406 -491.70406 -0.0021603855 0.007711018 0.023723838 -0.037916013 -491.70406 0 Loop time of 17.7746 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 = -491.702997506 -491.70405724 -491.70405724 Force two-norm initial, final = 0.823057 4.58713e-05 Force max component initial, final = 0.515067 3.00125e-05 Final line search alpha, max atom move = 1 3.00125e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.337 | 16.337 | 16.337 | 0.0 | 91.91 Neigh | 0.42694 | 0.42694 | 0.42694 | 0.0 | 2.40 Comm | 0.22345 | 0.22345 | 0.22345 | 0.0 | 1.26 Output | 0.020663 | 0.020663 | 0.020663 | 0.0 | 0.12 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.01 Other | | 0.7654 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 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 : 218924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218924 -491.72413 -491.72413 -41.474357 -648.12658 710.54444 -186.84093 -491.72413 0 219000 -491.72439 -491.72439 1.0378495 -0.74662469 -0.098157134 3.9583302 -491.72439 0 219100 -491.7244 -491.7244 -1.7482275 -1.9849476 0.43188336 -3.6916183 -491.7244 0 219200 -491.7244 -491.7244 -0.23583024 0.30556343 0.0055814695 -1.0186356 -491.7244 0 219300 -491.7244 -491.7244 -0.00032412055 -0.063591312 0.058562597 0.0040563534 -491.7244 0 219400 -491.7244 -491.7244 -1.4476421e-06 -2.1084423e-06 -1.1170978e-06 -1.1173862e-06 -491.7244 0 219500 -491.7244 -491.7244 -2.9144719e-08 -3.6010843e-08 -2.8547976e-08 -2.2875337e-08 -491.7244 0 219600 -491.7244 -491.7244 -1.9600386e-09 1.6803732e-09 -5.6517148e-09 -1.9087743e-09 -491.7244 0 219624 -491.7244 -491.7244 1.1002557e-09 2.8266007e-09 2.6879866e-10 2.0536775e-10 -491.7244 0 Loop time of 23.5107 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.72413308 -491.724396883 -491.724396883 Force two-norm initial, final = 0.777807 4.02946e-12 Force max component initial, final = 0.562336 2.23755e-12 Final line search alpha, max atom move = 1 2.23755e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.551 | 21.551 | 21.551 | 0.0 | 91.67 Neigh | 0.45819 | 0.45819 | 0.45819 | 0.0 | 1.95 Comm | 0.49826 | 0.49826 | 0.49826 | 0.0 | 2.12 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.01 Other | | 1.001 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 36 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 : 219624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219624 -491.70249 -491.70249 40.205822 -820.94631 733.01215 208.55163 -491.70249 0 219700 -491.70281 -491.70281 -2.0687148 -6.2625261 1.6660742 -1.6096926 -491.70281 0 219800 -491.70281 -491.70281 -3.1576702 -0.95660213 -2.4829786 -6.0334298 -491.70281 0 219900 -491.70281 -491.70281 -0.20599052 -0.26216405 -0.58823916 0.23243166 -491.70281 0 220000 -491.70281 -491.70281 -0.025529471 -0.088813435 0.04995659 -0.037731568 -491.70281 0 220100 -491.70281 -491.70281 -8.3940318e-05 -0.00029625198 -0.00032592294 0.00037035397 -491.70281 0 220200 -491.70281 -491.70281 -1.7388866e-05 -2.3104023e-05 -2.5332063e-05 -3.7305114e-06 -491.70281 0 220300 -491.70281 -491.70281 -6.4863181e-08 -6.0795078e-08 -7.9153505e-08 -5.4640959e-08 -491.70281 0 220314 -491.70281 -491.70281 -3.4500774e-08 -7.4315261e-09 -2.2355243e-08 -7.3715552e-08 -491.70281 0 Loop time of 23.1227 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 = energy tolerance Energy initial, next-to-last, final = -491.702491273 -491.702814388 -491.702814388 Force two-norm initial, final = 0.888872 1.06197e-10 Force max component initial, final = 0.649694 5.83362e-11 Final line search alpha, max atom move = 1 5.83362e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.185 | 21.185 | 21.185 | 0.0 | 91.62 Neigh | 0.27896 | 0.27896 | 0.27896 | 0.0 | 1.21 Comm | 0.43966 | 0.43966 | 0.43966 | 0.0 | 1.90 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.10 Other | | 1.197 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 220314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220314 -491.63773 -491.63773 136.85644 -9.2657853 -206.02023 625.85534 -491.63773 0 220400 -491.63859 -491.63859 2.6456779 30.241529 -3.9214737 -18.383022 -491.63859 0 220500 -491.6386 -491.6386 -0.52680485 -0.92655349 -0.31605245 -0.33780859 -491.6386 0 220600 -491.6386 -491.6386 -0.46796445 -0.11896108 -1.00496 -0.27997226 -491.6386 0 220700 -491.6386 -491.6386 -0.038412065 0.099263431 -0.013917341 -0.20058228 -491.6386 0 220800 -491.6386 -491.6386 -0.0014508744 -0.0064857889 -0.0019536158 0.0040867815 -491.6386 0 220900 -491.6386 -491.6386 -0.00015516944 0.00055732706 -0.0015863416 0.00056350622 -491.6386 0 221000 -491.6386 -491.6386 -1.2003918e-06 -7.2272711e-07 -1.5777778e-06 -1.3006706e-06 -491.6386 0 221100 -491.6386 -491.6386 4.2752406e-07 7.1972331e-07 5.3239335e-07 3.0455531e-08 -491.6386 0 221200 -491.6386 -491.6386 -3.0712401e-08 -6.7084958e-08 -3.9730885e-08 1.4678641e-08 -491.6386 0 221281 -491.6386 -491.6386 3.8374593e-09 -1.0586572e-08 3.7873701e-09 1.831158e-08 -491.6386 0 Loop time of 32.4873 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.637727677 -491.638599579 -491.638599579 Force two-norm initial, final = 0.548644 1.71715e-11 Force max component initial, final = 0.495311 1.44908e-11 Final line search alpha, max atom move = 1 1.44908e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.831 | 29.831 | 29.831 | 0.0 | 91.82 Neigh | 0.41316 | 0.41316 | 0.41316 | 0.0 | 1.27 Comm | 0.70755 | 0.70755 | 0.70755 | 0.0 | 2.18 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.0022709 | 0.0022709 | 0.0022709 | 0.0 | 0.01 Other | | 1.533 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 221281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221281 -491.57133 -491.57133 137.21441 -902.66088 662.37956 651.92456 -491.57133 0 221300 -491.57235 -491.57235 26.79786 19.197621 18.382804 42.813155 -491.57235 0 221400 -491.57247 -491.57247 0.012894191 1.0811516 -1.0074652 -0.035003791 -491.57247 0 221500 -491.57247 -491.57247 -0.025269681 -0.13043052 0.054235603 0.00038587303 -491.57247 0 221600 -491.57247 -491.57247 -0.0037311255 -0.0044321987 -0.01104265 0.004281472 -491.57247 0 221700 -491.57247 -491.57247 7.697428e-06 -6.3815904e-06 2.1959951e-05 7.5139229e-06 -491.57247 0 221796 -491.57247 -491.57247 -1.3793677e-07 -7.7599859e-08 -8.3049727e-08 -2.5316072e-07 -491.57247 0 Loop time of 17.6682 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.571330626 -491.572468632 -491.572468632 Force two-norm initial, final = 1.04094 2.23215e-10 Force max component initial, final = 0.714434 2.00352e-10 Final line search alpha, max atom move = 1 2.00352e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.167 | 16.167 | 16.167 | 0.0 | 91.50 Neigh | 0.4792 | 0.4792 | 0.4792 | 0.0 | 2.71 Comm | 0.29368 | 0.29368 | 0.29368 | 0.0 | 1.66 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.01 Other | | 0.7269 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221796 -491.48613 -491.48613 178.14408 -930.4246 624.78642 840.07041 -491.48613 0 221800 -491.48723 -491.48723 91.346393 -246.03943 -183.4545 703.53311 -491.48723 0 221900 -491.48783 -491.48783 -3.2937374 -2.5337913 -7.7358073 0.3883864 -491.48783 0 222000 -491.48783 -491.48783 -0.41759119 -1.5074798 0.83747748 -0.58277129 -491.48783 0 222100 -491.48783 -491.48783 0.32430338 -0.79587546 0.68519492 1.0835907 -491.48783 0 222200 -491.48783 -491.48783 0.020352575 -0.069284361 -0.0085517328 0.13889382 -491.48783 0 222300 -491.48783 -491.48783 5.605527e-05 0.00011948424 -5.7399724e-05 0.00010608129 -491.48783 0 222400 -491.48783 -491.48783 9.6976015e-08 3.7514538e-07 8.6759728e-07 -9.5181461e-07 -491.48783 0 222441 -491.48783 -491.48783 -9.9197222e-08 -5.3178432e-08 1.2204021e-07 -3.6645345e-07 -491.48783 0 Loop time of 23.0899 on 1 procs for 645 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 = -491.486132651 -491.487831077 -491.487831077 Force two-norm initial, final = 1.13189 3.13903e-10 Force max component initial, final = 0.736466 2.90029e-10 Final line search alpha, max atom move = 1 2.90029e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.962 | 20.962 | 20.962 | 0.0 | 90.78 Neigh | 0.62331 | 0.62331 | 0.62331 | 0.0 | 2.70 Comm | 0.25091 | 0.25091 | 0.25091 | 0.0 | 1.09 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.09 Other | | 1.232 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222441 -491.39435 -491.39435 197.51615 -886.81534 563.82325 915.54054 -491.39435 0 222500 -491.39622 -491.39622 0.19842807 -12.748298 1.1214726 12.22211 -491.39622 0 222600 -491.39627 -491.39627 -1.7054228 0.9340913 -2.1915713 -3.8587883 -491.39627 0 222700 -491.39627 -491.39627 0.32350314 0.68157119 1.2076315 -0.9186933 -491.39627 0 222800 -491.39627 -491.39627 0.070341286 -0.15163389 0.061156291 0.30150145 -491.39627 0 222900 -491.39627 -491.39627 0.018416205 0.013539856 0.016287531 0.025421228 -491.39627 0 223000 -491.39627 -491.39627 0.0015747883 0.0036133811 -0.00064261046 0.0017535942 -491.39627 0 223100 -491.39627 -491.39627 2.4334979e-05 9.3395411e-06 4.0979493e-05 2.2685902e-05 -491.39627 0 223200 -491.39627 -491.39627 -7.6372299e-07 -1.4171757e-07 1.1737375e-06 -3.3231889e-06 -491.39627 0 223300 -491.39627 -491.39627 1.3981692e-08 1.4594398e-08 -1.6311273e-10 2.7513792e-08 -491.39627 0 223335 -491.39627 -491.39627 -2.4221085e-08 -2.585969e-08 -2.5227416e-08 -2.1576149e-08 -491.39627 0 Loop time of 30.207 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.394354225 -491.396266557 -491.396266557 Force two-norm initial, final = 1.13059 3.44313e-11 Force max component initial, final = 0.724758 2.04801e-11 Final line search alpha, max atom move = 1 2.04801e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.55 | 27.55 | 27.55 | 0.0 | 91.20 Neigh | 0.57361 | 0.57361 | 0.57361 | 0.0 | 1.90 Comm | 0.68028 | 0.68028 | 0.68028 | 0.0 | 2.25 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.022485 | 0.022485 | 0.022485 | 0.0 | 0.07 Other | | 1.38 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223335 -491.30622 -491.30622 191.75521 -794.21671 481.20453 888.2778 -491.30622 0 223400 -491.30792 -491.30792 -1.945194 -4.3096145 -7.7034246 6.1774571 -491.30792 0 223500 -491.30795 -491.30795 -0.046297148 -1.8113833 0.85390246 0.81858943 -491.30795 0 223600 -491.30795 -491.30795 -0.6853969 -2.2617273 -1.3948987 1.6004352 -491.30795 0 223700 -491.30795 -491.30795 -0.040441887 -0.49829246 -0.026918206 0.403885 -491.30795 0 223800 -491.30795 -491.30795 -0.028264963 0.0069407135 -0.0226183 -0.069117303 -491.30795 0 223900 -491.30795 -491.30795 0.0035397756 0.0043031407 0.0046332723 0.001682914 -491.30795 0 224000 -491.30795 -491.30795 -1.6474784e-05 -3.5902097e-05 9.5945792e-06 -2.3116835e-05 -491.30795 0 224100 -491.30795 -491.30795 6.3839723e-08 8.575588e-08 1.5632074e-07 -5.0557456e-08 -491.30795 0 224150 -491.30795 -491.30795 4.2378384e-08 9.3260967e-08 -3.1496572e-09 3.7023844e-08 -491.30795 0 Loop time of 27.627 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 = -491.306215169 -491.307953172 -491.307953172 Force two-norm initial, final = 1.04485 8.28704e-11 Force max component initial, final = 0.703257 7.38648e-11 Final line search alpha, max atom move = 1 7.38648e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.19 | 25.19 | 25.19 | 0.0 | 91.18 Neigh | 0.54104 | 0.54104 | 0.54104 | 0.0 | 1.96 Comm | 0.5037 | 0.5037 | 0.5037 | 0.0 | 1.82 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 0.01 Other | | 1.39 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224150 -491.22981 -491.22981 164.7831 -661.62297 384.59799 771.37426 -491.22981 0 224200 -491.23107 -491.23107 10.959863 21.381285 10.047192 1.4511105 -491.23107 0 224300 -491.23111 -491.23111 -2.2477474 -0.119893 -2.3943067 -4.2290426 -491.23111 0 224400 -491.23111 -491.23111 0.098629467 -0.21349174 -0.091597909 0.60097805 -491.23111 0 224500 -491.23111 -491.23111 -0.17586843 -0.014591671 -0.060868003 -0.45214561 -491.23111 0 224600 -491.23111 -491.23111 -0.00045952943 0.0022636581 -0.000381413 -0.0032608334 -491.23111 0 224700 -491.23111 -491.23111 -0.00027884577 7.7379896e-05 -0.00015566065 -0.00075825656 -491.23111 0 224800 -491.23111 -491.23111 -2.625173e-05 -7.9890849e-06 -4.2488072e-05 -2.8278034e-05 -491.23111 0 224900 -491.23111 -491.23111 -1.7760907e-07 -1.6974832e-07 -1.3206133e-07 -2.3101756e-07 -491.23111 0 224951 -491.23111 -491.23111 -2.4940552e-09 8.0132761e-08 1.3004473e-08 -1.006194e-07 -491.23111 0 Loop time of 27.309 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 = -491.229813294 -491.231107921 -491.231107921 Force two-norm initial, final = 0.884878 1.06046e-10 Force max component initial, final = 0.610773 7.96633e-11 Final line search alpha, max atom move = 1 7.96633e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.637 | 24.637 | 24.637 | 0.0 | 90.22 Neigh | 0.68972 | 0.68972 | 0.68972 | 0.0 | 2.53 Comm | 0.56616 | 0.56616 | 0.56616 | 0.0 | 2.07 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.00 Modify | 0.022204 | 0.022204 | 0.022204 | 0.0 | 0.08 Other | | 1.393 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224951 -491.17108 -491.17108 130.61324 -491.88461 282.26551 601.45884 -491.17108 0 225000 -491.17182 -491.17182 48.334095 50.720224 51.104085 43.177977 -491.17182 0 225100 -491.17185 -491.17185 -0.91011381 -3.5791122 -0.83072153 1.6794923 -491.17185 0 225200 -491.17185 -491.17185 -1.1345162 -2.0666619 -1.3546278 0.017741195 -491.17185 0 225300 -491.17185 -491.17185 0.34594303 0.35478628 0.20194103 0.48110179 -491.17185 0 225400 -491.17185 -491.17185 0.00011321363 -0.00029597377 -0.00064101206 0.0012766267 -491.17185 0 225500 -491.17185 -491.17185 2.4274165e-05 2.6928282e-05 2.4042239e-05 2.1851973e-05 -491.17185 0 225600 -491.17185 -491.17185 1.0409705e-07 5.3431029e-07 -2.8420846e-07 6.2189325e-08 -491.17185 0 225700 -491.17185 -491.17185 -2.3982284e-07 -4.3566552e-08 -3.6159153e-07 -3.1431045e-07 -491.17185 0 225800 -491.17185 -491.17185 -3.4912714e-09 6.2766048e-10 1.4662507e-08 -2.5763982e-08 -491.17185 0 225847 -491.17185 -491.17185 1.8980262e-09 5.316837e-09 -2.634069e-10 6.4064861e-10 -491.17185 0 Loop time of 30.2117 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.171076502 -491.171846397 -491.171846397 Force two-norm initial, final = 0.673787 5.94061e-12 Force max component initial, final = 0.476282 4.21131e-12 Final line search alpha, max atom move = 1 4.21131e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.589 | 27.589 | 27.589 | 0.0 | 91.32 Neigh | 0.33736 | 0.33736 | 0.33736 | 0.0 | 1.12 Comm | 0.51517 | 0.51517 | 0.51517 | 0.0 | 1.71 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 0.01 Other | | 1.767 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 225847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225847 -491.13406 -491.13406 78.216602 -305.07214 166.83868 372.88326 -491.13406 0 225900 -491.13436 -491.13436 -0.054766363 33.387886 -24.821722 -8.730463 -491.13436 0 226000 -491.13437 -491.13437 -1.9008442 -4.7988624 -1.0975669 0.19389672 -491.13437 0 226100 -491.13437 -491.13437 0.65504427 -1.323236 2.9172825 0.37108638 -491.13437 0 226200 -491.13437 -491.13437 0.74155833 0.94615433 0.3977029 0.88081777 -491.13437 0 226300 -491.13437 -491.13437 -0.0015767153 0.012968112 -0.0064806827 -0.011217575 -491.13437 0 226400 -491.13437 -491.13437 -8.527923e-06 2.4649742e-05 -2.2373054e-05 -2.7860457e-05 -491.13437 0 226500 -491.13437 -491.13437 5.4666821e-08 1.0611308e-07 6.0212153e-07 -5.4423414e-07 -491.13437 0 226600 -491.13437 -491.13437 2.8283406e-10 4.7124678e-08 3.3071657e-08 -7.9347832e-08 -491.13437 0 226700 -491.13437 -491.13437 -4.8333731e-09 2.6925023e-08 -1.5241658e-08 -2.6183484e-08 -491.13437 0 226721 -491.13437 -491.13437 1.6491191e-09 -2.0760373e-09 -1.8357163e-08 2.5380558e-08 -491.13437 0 Loop time of 29.4666 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.134062601 -491.134370194 -491.134370194 Force two-norm initial, final = 0.416301 2.89332e-11 Force max component initial, final = 0.295301 2.00991e-11 Final line search alpha, max atom move = 1 2.00991e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.264 | 27.264 | 27.264 | 0.0 | 92.52 Neigh | 0.37114 | 0.37114 | 0.37114 | 0.0 | 1.26 Comm | 0.54969 | 0.54969 | 0.54969 | 0.0 | 1.87 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.01 Other | | 1.28 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 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 : 226721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226721 -491.12106 -491.12106 27.538426 -105.83296 57.232039 131.2162 -491.12106 0 226800 -491.12111 -491.12111 1.0833493 2.1266699 1.1978212 -0.074443416 -491.12111 0 226900 -491.12111 -491.12111 0.25619329 -0.1119129 -0.14636233 1.0268551 -491.12111 0 227000 -491.12111 -491.12111 -0.13500917 -0.51143904 0.052535936 0.053875594 -491.12111 0 227100 -491.12111 -491.12111 0.033602904 0.041917142 0.0096947591 0.049196811 -491.12111 0 227200 -491.12111 -491.12111 0.0011374354 0.0013529224 0.00040626868 0.0016531151 -491.12111 0 227300 -491.12111 -491.12111 5.651509e-06 6.5874549e-06 1.0511114e-05 -1.4404217e-07 -491.12111 0 227400 -491.12111 -491.12111 5.1756909e-08 7.1343462e-08 5.2700813e-08 3.1226453e-08 -491.12111 0 227415 -491.12111 -491.12111 -1.5075989e-07 -1.9538816e-07 -2.3323867e-07 -2.3652837e-08 -491.12111 0 Loop time of 23.2196 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 = -491.121059266 -491.121105984 -491.121105984 Force two-norm initial, final = 0.146485 2.52589e-10 Force max component initial, final = 0.103921 1.8472e-10 Final line search alpha, max atom move = 1 1.8472e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.592 | 21.592 | 21.592 | 0.0 | 92.99 Neigh | 0.076342 | 0.076342 | 0.076342 | 0.0 | 0.33 Comm | 0.38447 | 0.38447 | 0.38447 | 0.0 | 1.66 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.01 Other | | 1.165 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227415 -491.13284 -491.13284 -23.140969 96.392775 -51.316138 -114.49954 -491.13284 0 227500 -491.13288 -491.13288 1.2126206 -1.0611884 4.1547511 0.54429915 -491.13288 0 227600 -491.13288 -491.13288 0.16040682 0.23915562 2.238561 -1.9964961 -491.13288 0 227700 -491.13288 -491.13288 -0.31234088 -0.8547446 -0.64085758 0.55857954 -491.13288 0 227800 -491.13288 -491.13288 -0.033693973 -0.031019788 -0.035985735 -0.034076394 -491.13288 0 227900 -491.13288 -491.13288 0.0018980362 0.0044369161 0.00060600031 0.00065119227 -491.13288 0 228000 -491.13288 -491.13288 0.0021028331 0.0025302368 0.00071211654 0.003066146 -491.13288 0 228100 -491.13288 -491.13288 0.00044801357 0.0011239151 -0.00017086963 0.00039099523 -491.13288 0 228200 -491.13288 -491.13288 4.9211819e-07 3.7788267e-07 4.8707497e-07 6.1139692e-07 -491.13288 0 228300 -491.13288 -491.13288 -1.4443387e-09 -6.3338626e-09 2.415408e-09 -4.145616e-10 -491.13288 0 228325 -491.13288 -491.13288 -1.2687626e-08 -3.8453282e-08 1.8906207e-08 -1.8515804e-08 -491.13288 0 Loop time of 30.3478 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.132841315 -491.13288034 -491.13288034 Force two-norm initial, final = 0.13048 3.74182e-11 Force max component initial, final = 0.0906828 3.04533e-11 Final line search alpha, max atom move = 1 3.04533e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.158 | 28.158 | 28.158 | 0.0 | 92.79 Neigh | 0.10129 | 0.10129 | 0.10129 | 0.0 | 0.33 Comm | 0.67219 | 0.67219 | 0.67219 | 0.0 | 2.21 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.0020623 | 0.0020623 | 0.0020623 | 0.0 | 0.01 Other | | 1.413 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 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 : 228325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228325 -491.16867 -491.16867 -71.699534 295.68051 -158.06332 -352.7158 -491.16867 0 228400 -491.16895 -491.16895 -3.7113869 -7.5141916 9.7677605 -13.38773 -491.16895 0 228500 -491.16896 -491.16896 5.2820003 7.0545574 9.4742934 -0.68285001 -491.16896 0 228600 -491.16896 -491.16896 0.0691661 -0.17319401 -0.027907432 0.40859975 -491.16896 0 228700 -491.16896 -491.16896 0.00023305825 -0.017898576 -0.0019674828 0.020565233 -491.16896 0 228800 -491.16896 -491.16896 2.6118678e-07 -6.9884681e-06 3.4485451e-06 4.3234833e-06 -491.16896 0 228900 -491.16896 -491.16896 7.5593555e-08 1.4232079e-06 7.1343733e-07 -1.9098645e-06 -491.16896 0 229000 -491.16896 -491.16896 9.1893553e-08 1.643798e-07 8.0420802e-08 3.0880056e-08 -491.16896 0 229076 -491.16896 -491.16896 -1.4868113e-09 -7.4921679e-10 -1.8320708e-09 -1.8791463e-09 -491.16896 0 Loop time of 25.2998 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.168673266 -491.168956252 -491.168956252 Force two-norm initial, final = 0.397283 3.42669e-12 Force max component initial, final = 0.279344 1.48831e-12 Final line search alpha, max atom move = 1 1.48831e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.386 | 23.386 | 23.386 | 0.0 | 92.43 Neigh | 0.36774 | 0.36774 | 0.36774 | 0.0 | 1.45 Comm | 0.40911 | 0.40911 | 0.40911 | 0.0 | 1.62 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 0.01 Other | | 1.135 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 229076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229076 -491.22628 -491.22628 -121.03533 477.57724 -267.56776 -573.11546 -491.22628 0 229100 -491.22692 -491.22692 -26.872699 -39.174574 -78.064004 36.62048 -491.22692 0 229200 -491.227 -491.227 9.2676656 12.284134 -0.10700669 15.625869 -491.227 0 229300 -491.22701 -491.22701 -0.24404181 -0.018825047 -0.28458641 -0.42871399 -491.22701 0 229400 -491.22701 -491.22701 -0.078026793 0.0067324831 -0.030858124 -0.20995474 -491.22701 0 229500 -491.22701 -491.22701 -0.011164864 -0.0024856886 -0.0019361416 -0.029072762 -491.22701 0 229600 -491.22701 -491.22701 -0.0010589672 -0.007975793 -0.0042300635 0.0090289548 -491.22701 0 229700 -491.22701 -491.22701 0.00031959098 -3.6439045e-05 0.00089039076 0.00010482122 -491.22701 0 229800 -491.22701 -491.22701 -2.5903947e-07 -1.2504971e-05 -9.0417811e-06 2.0769633e-05 -491.22701 0 229900 -491.22701 -491.22701 2.2474553e-08 7.8280471e-09 3.2048613e-07 -2.6089052e-07 -491.22701 0 230000 -491.22701 -491.22701 5.2245431e-09 2.473604e-10 -4.1348429e-09 1.9561112e-08 -491.22701 0 Loop time of 31.0445 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.226280776 -491.227005069 -491.227005069 Force two-norm initial, final = 0.64597 1.67373e-11 Force max component initial, final = 0.453876 1.54923e-11 Final line search alpha, max atom move = 1 1.54923e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.469 | 28.469 | 28.469 | 0.0 | 91.70 Neigh | 0.39127 | 0.39127 | 0.39127 | 0.0 | 1.26 Comm | 0.63603 | 0.63603 | 0.63603 | 0.0 | 2.05 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.01 Other | | 1.545 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 230000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230000 -491.30174 -491.30174 -154.46777 637.72619 -364.76483 -736.36466 -491.30174 0 230100 -491.30297 -491.30297 -4.7646966 -5.2081767 -5.5979871 -3.4879261 -491.30297 0 230200 -491.30297 -491.30297 0.71842117 -0.34291875 2.5166222 -0.018439999 -491.30297 0 230300 -491.30297 -491.30297 1.3235295 2.1676774 0.78185145 1.0210595 -491.30297 0 230400 -491.30297 -491.30297 -0.01176335 0.010983697 -0.035399178 -0.010874569 -491.30297 0 230500 -491.30297 -491.30297 -0.019554036 0.0022048137 -0.033559685 -0.027307237 -491.30297 0 230600 -491.30297 -491.30297 -0.00017562283 -0.00085929263 0.000701742 -0.00036931786 -491.30297 0 230700 -491.30297 -491.30297 -9.227798e-06 3.4856916e-05 -1.9364551e-05 -4.3175758e-05 -491.30297 0 230800 -491.30297 -491.30297 6.7250877e-09 -3.7689652e-08 5.3977053e-08 3.8878627e-09 -491.30297 0 230860 -491.30297 -491.30297 -2.0029669e-08 -7.4700419e-09 -3.3034809e-08 -1.9584158e-08 -491.30297 0 Loop time of 29.2497 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.301742546 -491.30297422 -491.30297422 Force two-norm initial, final = 0.847186 3.25409e-11 Force max component initial, final = 0.583116 2.61608e-11 Final line search alpha, max atom move = 1 2.61608e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.803 | 26.803 | 26.803 | 0.0 | 91.63 Neigh | 0.62993 | 0.62993 | 0.62993 | 0.0 | 2.15 Comm | 0.58261 | 0.58261 | 0.58261 | 0.0 | 1.99 Output | 0.02089 | 0.02089 | 0.02089 | 0.0 | 0.07 Modify | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.01 Other | | 1.212 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 230860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230860 -491.38909 -491.38909 -180.25143 768.52644 -457.38308 -851.89765 -491.38909 0 230900 -491.39068 -491.39068 42.2825 -80.337025 68.284864 138.89966 -491.39068 0 231000 -491.39076 -491.39076 -0.96730957 1.0786478 -0.040523507 -3.9400531 -491.39076 0 231100 -491.39076 -491.39076 0.19316927 -0.014526149 0.2567039 0.33733006 -491.39076 0 231200 -491.39076 -491.39076 0.073115469 0.19100354 0.29423084 -0.26588798 -491.39076 0 231300 -491.39076 -491.39076 0.00028350466 -0.00069402566 -0.00083124605 0.0023757857 -491.39076 0 231400 -491.39076 -491.39076 2.6340752e-06 -3.1172247e-05 2.8225858e-05 1.0848615e-05 -491.39076 0 231500 -491.39076 -491.39076 5.6516094e-07 5.8728926e-07 3.5176435e-07 7.5642921e-07 -491.39076 0 231591 -491.39076 -491.39076 2.5768947e-08 3.158801e-08 -4.4107048e-08 8.9825878e-08 -491.39076 0 Loop time of 25.1282 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 = energy tolerance Energy initial, next-to-last, final = -491.389093151 -491.390760832 -491.390760832 Force two-norm initial, final = 1.0042 8.37627e-11 Force max component initial, final = 0.67454 7.11324e-11 Final line search alpha, max atom move = 1 7.11324e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.604 | 22.604 | 22.604 | 0.0 | 89.96 Neigh | 0.92321 | 0.92321 | 0.92321 | 0.0 | 3.67 Comm | 0.36018 | 0.36018 | 0.36018 | 0.0 | 1.43 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 0.01 Other | | 1.239 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231591 -491.48046 -491.48046 -187.82075 855.48777 -536.78535 -882.16468 -491.48046 0 231600 -491.48179 -491.48179 -402.91598 -158.33941 -676.35665 -374.0519 -491.48179 0 231700 -491.48229 -491.48229 -5.2544048 -24.190433 48.041201 -39.613983 -491.48229 0 231800 -491.48231 -491.48231 -4.9954523 -6.7726212 -3.9231964 -4.2905393 -491.48231 0 231900 -491.48231 -491.48231 0.69021902 2.1409262 0.66354358 -0.73381269 -491.48231 0 232000 -491.48231 -491.48231 0.0008035578 -0.0094360447 -0.0017827074 0.013629425 -491.48231 0 232100 -491.48231 -491.48231 0.001010275 0.0010547672 0.0011370253 0.00083903243 -491.48231 0 232200 -491.48231 -491.48231 1.0992856e-05 1.9255006e-05 4.0160372e-06 9.7075246e-06 -491.48231 0 232280 -491.48231 -491.48231 1.1347288e-06 7.3438345e-07 -2.0764866e-06 4.7462895e-06 -491.48231 0 Loop time of 23.8827 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 = -491.48045833 -491.482305855 -491.482305855 Force two-norm initial, final = 1.08786 4.22156e-09 Force max component initial, final = 0.698428 3.75817e-09 Final line search alpha, max atom move = 1 3.75817e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.312 | 21.312 | 21.312 | 0.0 | 89.24 Neigh | 0.92224 | 0.92224 | 0.92224 | 0.0 | 3.86 Comm | 0.54002 | 0.54002 | 0.54002 | 0.0 | 2.26 Output | 0.020794 | 0.020794 | 0.020794 | 0.0 | 0.09 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.01 Other | | 1.086 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232280 -491.56583 -491.56583 -175.59109 894.0065 -599.99415 -820.78561 -491.56583 0 232300 -491.56731 -491.56731 101.6407 225.11768 31.434463 48.369973 -491.56731 0 232400 -491.56749 -491.56749 -4.8335952 -3.1264155 2.1031133 -13.477483 -491.56749 0 232500 -491.56749 -491.56749 1.8787354 -0.14825314 5.7967411 -0.012281796 -491.56749 0 232600 -491.56749 -491.56749 -0.077127065 -1.1612471 1.0643001 -0.13443412 -491.56749 0 232700 -491.56749 -491.56749 0.057202211 -0.066315324 0.096767818 0.14115414 -491.56749 0 232800 -491.56749 -491.56749 -0.0010366641 -0.00063735327 -0.0015990832 -0.00087355595 -491.56749 0 232900 -491.56749 -491.56749 -2.6703218e-05 -4.7161049e-06 -7.1481157e-05 -3.9123909e-06 -491.56749 0 232980 -491.56749 -491.56749 -1.938518e-06 -1.3994146e-07 -2.302982e-06 -3.3726305e-06 -491.56749 0 Loop time of 23.8905 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.565825329 -491.567494327 -491.567494327 Force two-norm initial, final = 1.09435 3.24544e-09 Force max component initial, final = 0.707723 2.67018e-09 Final line search alpha, max atom move = 1 2.67018e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.434 | 21.434 | 21.434 | 0.0 | 89.72 Neigh | 0.67941 | 0.67941 | 0.67941 | 0.0 | 2.84 Comm | 0.52901 | 0.52901 | 0.52901 | 0.0 | 2.21 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.01 Other | | 1.247 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 232980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232980 -491.63365 -491.63365 -133.8311 882.40237 -641.25971 -642.63597 -491.63365 0 233000 -491.63467 -491.63467 -22.311427 -5.9026159 -1.5318211 -59.499843 -491.63467 0 233100 -491.63479 -491.63479 3.6301833 2.3658246 8.9352951 -0.41056963 -491.63479 0 233200 -491.63479 -491.63479 4.5263207 4.0131091 5.487532 4.0783211 -491.63479 0 233300 -491.63479 -491.63479 0.024939347 -0.60688764 -1.1861121 1.8678178 -491.63479 0 233400 -491.63479 -491.63479 0.022436874 -0.0079582991 0.095474636 -0.020205715 -491.63479 0 233500 -491.63479 -491.63479 -0.012644232 0.030954391 0.012064053 -0.080951139 -491.63479 0 233600 -491.63479 -491.63479 -5.7181032e-05 0.00024364823 8.0085096e-05 -0.00049527642 -491.63479 0 233700 -491.63479 -491.63479 1.312434e-05 -9.7200438e-06 -1.4334018e-05 6.3427082e-05 -491.63479 0 233800 -491.63479 -491.63479 -1.8258211e-08 -2.0430935e-08 3.4194782e-08 -6.8538479e-08 -491.63479 0 233900 -491.63479 -491.63479 6.280222e-08 3.7391423e-08 7.9191528e-08 7.1823709e-08 -491.63479 0 233924 -491.63479 -491.63479 -9.0817686e-09 -6.5520811e-09 -1.2283888e-08 -8.4093365e-09 -491.63479 0 Loop time of 32.2239 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 = -491.633653367 -491.634791936 -491.634791936 Force two-norm initial, final = 1.01749 1.55973e-11 Force max component initial, final = 0.698465 9.72516e-12 Final line search alpha, max atom move = 1 9.72516e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.389 | 29.389 | 29.389 | 0.0 | 91.20 Neigh | 0.73002 | 0.73002 | 0.73002 | 0.0 | 2.27 Comm | 0.75358 | 0.75358 | 0.75358 | 0.0 | 2.34 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.018575 | 0.018575 | 0.018575 | 0.0 | 0.06 Other | | 1.332 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233924 -491.67193 -491.67193 -80.266159 792.32049 -660.54026 -372.57871 -491.67193 0 234000 -491.67242 -491.67242 -6.4962251 -26.917281 -2.5915178 10.020124 -491.67242 0 234100 -491.67243 -491.67243 0.17112967 0.68907438 -0.88828076 0.71259538 -491.67243 0 234200 -491.67243 -491.67243 0.83036544 1.6315098 0.48067585 0.37891067 -491.67243 0 234300 -491.67243 -491.67243 0.051491281 -0.063719954 0.13439722 0.083796576 -491.67243 0 234400 -491.67243 -491.67243 -0.0028273614 -0.012964229 0.0016858591 0.0027962854 -491.67243 0 234483 -491.67243 -491.67243 0.0018526354 0.0015872674 0.0058862395 -0.0019156009 -491.67243 0 Loop time of 19.0971 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.671925858 -491.67242887 -491.67242887 Force two-norm initial, final = 0.874126 5.08852e-06 Force max component initial, final = 0.627112 4.65997e-06 Final line search alpha, max atom move = 1 4.65997e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.309 | 17.309 | 17.309 | 0.0 | 90.64 Neigh | 0.45679 | 0.45679 | 0.45679 | 0.0 | 2.39 Comm | 0.27602 | 0.27602 | 0.27602 | 0.0 | 1.45 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.021768 | 0.021768 | 0.021768 | 0.0 | 0.11 Other | | 1.033 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 234483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234483 -491.66996 -491.66996 8.7640351 650.3795 -646.55778 22.470391 -491.66996 0 234500 -491.67013 -491.67013 0.85004515 31.841217 -28.200133 -1.0909488 -491.67013 0 234600 -491.67013 -491.67013 -1.452442 3.4015747 -2.3945974 -5.3643031 -491.67013 0 234700 -491.67013 -491.67013 -1.5748876 -1.0802899 -1.4390675 -2.2053056 -491.67013 0 234800 -491.67013 -491.67013 -0.32894215 -0.38034929 -0.25077212 -0.35570504 -491.67013 0 234900 -491.67013 -491.67013 0.0019899667 0.0041531941 0.00075345032 0.0010632557 -491.67013 0 235000 -491.67013 -491.67013 4.7573025e-05 7.0793317e-05 4.4482008e-05 2.7443749e-05 -491.67013 0 235100 -491.67013 -491.67013 3.3089348e-08 3.6876714e-08 1.697043e-08 4.5420901e-08 -491.67013 0 235200 -491.67013 -491.67013 2.4565431e-09 8.6990653e-10 3.0457821e-09 3.4539408e-09 -491.67013 0 235290 -491.67013 -491.67013 3.5068541e-09 1.2724042e-09 -4.5046968e-09 1.3752855e-08 -491.67013 0 Loop time of 26.9803 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 = -491.669960908 -491.670132262 -491.670132262 Force two-norm initial, final = 0.72681 1.17436e-11 Force max component initial, final = 0.514744 1.08847e-11 Final line search alpha, max atom move = 1 1.08847e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.095 | 25.095 | 25.095 | 0.0 | 93.01 Neigh | 0.068599 | 0.068599 | 0.068599 | 0.0 | 0.25 Comm | 0.70371 | 0.70371 | 0.70371 | 0.0 | 2.61 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 0.01 Other | | 1.111 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235290 -491.62078 -491.62078 102.33293 443.18429 -606.16486 469.97936 -491.62078 0 235300 -491.62127 -491.62127 -12.369588 21.186787 0.88623431 -59.181786 -491.62127 0 235400 -491.62139 -491.62139 1.9331765 1.0624005 1.477331 3.259798 -491.62139 0 235500 -491.62139 -491.62139 1.4076699 1.4817225 -0.78353883 3.5248259 -491.62139 0 235600 -491.62139 -491.62139 0.51892851 0.13586631 0.40933431 1.0115849 -491.62139 0 235700 -491.62139 -491.62139 0.083434201 0.35575734 -0.29440635 0.18895161 -491.62139 0 235800 -491.62139 -491.62139 0.0011731568 0.0020687135 0.00069548123 0.00075527581 -491.62139 0 235900 -491.62139 -491.62139 0.00014285326 0.00049896069 -0.00016895685 9.855593e-05 -491.62139 0 236000 -491.62139 -491.62139 1.437294e-07 2.7706383e-06 -3.3684948e-06 1.0290447e-06 -491.62139 0 236100 -491.62139 -491.62139 -1.6289891e-08 -3.430497e-08 -7.1725624e-08 5.7160922e-08 -491.62139 0 236123 -491.62139 -491.62139 -1.9412339e-08 -1.9712115e-08 -1.805642e-08 -2.0468483e-08 -491.62139 0 Loop time of 28.1126 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.620783692 -491.621391033 -491.621391033 Force two-norm initial, final = 0.71375 3.23822e-11 Force max component initial, final = 0.479752 1.61988e-11 Final line search alpha, max atom move = 1 1.61988e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.77 | 25.77 | 25.77 | 0.0 | 91.67 Neigh | 0.37169 | 0.37169 | 0.37169 | 0.0 | 1.32 Comm | 0.65155 | 0.65155 | 0.65155 | 0.0 | 2.32 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.00 Modify | 0.0019135 | 0.0019135 | 0.0019135 | 0.0 | 0.01 Other | | 1.317 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 236123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236123 -491.5229 -491.5229 204.78047 203.90483 -543.79234 954.22892 -491.5229 0 236200 -491.5249 -491.5249 -4.0920813 -37.230823 -8.7658384 33.720418 -491.5249 0 236300 -491.52493 -491.52493 -0.72879479 0.55958696 -1.0430492 -1.7029222 -491.52493 0 236400 -491.52493 -491.52493 2.7428472 2.5652509 3.4181085 2.2451823 -491.52493 0 236500 -491.52493 -491.52493 0.098604209 0.29115498 -0.054741075 0.059398724 -491.52493 0 236600 -491.52493 -491.52493 -0.0017783683 -0.0021565726 -0.0026386624 -0.0005398698 -491.52493 0 236700 -491.52493 -491.52493 -6.3463204e-06 -2.1113801e-05 -2.2621924e-05 2.4696764e-05 -491.52493 0 236766 -491.52493 -491.52493 -1.0873874e-05 -3.8187474e-05 5.8637178e-07 4.9794819e-06 -491.52493 0 Loop time of 22.1064 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.522900525 -491.524929612 -491.524929612 Force two-norm initial, final = 0.922021 3.06717e-08 Force max component initial, final = 0.755272 3.02273e-08 Final line search alpha, max atom move = 1 3.02273e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.109 | 20.109 | 20.109 | 0.0 | 90.96 Neigh | 0.63677 | 0.63677 | 0.63677 | 0.0 | 2.88 Comm | 0.42165 | 0.42165 | 0.42165 | 0.0 | 1.91 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.01 Other | | 0.9373 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236766 -491.38106 -491.38106 294.42625 -52.080439 -464.99415 1400.3533 -491.38106 0 236800 -491.38492 -491.38492 -68.654062 -152.01956 -17.182436 -36.760196 -491.38492 0 236900 -491.38523 -491.38523 17.188231 10.204093 0.25119224 41.109409 -491.38523 0 237000 -491.38524 -491.38524 -0.47765715 -1.0275668 3.0496706 -3.4550752 -491.38524 0 237100 -491.38524 -491.38524 -3.1900786 -0.25490356 -4.4103658 -4.9049665 -491.38524 0 237200 -491.38524 -491.38524 0.029976428 -0.15589948 0.39692824 -0.15109948 -491.38524 0 237300 -491.38524 -491.38524 0.00036993681 0.0004342702 0.00041599011 0.00025955013 -491.38524 0 237400 -491.38524 -491.38524 1.4133641e-06 5.9206443e-06 -4.1646756e-06 2.4841237e-06 -491.38524 0 237500 -491.38524 -491.38524 -5.8562076e-09 3.0491709e-08 3.5355073e-08 -8.3415404e-08 -491.38524 0 237600 -491.38524 -491.38524 -1.7791392e-09 -6.0464728e-09 2.3858309e-08 -2.3149253e-08 -491.38524 0 237662 -491.38524 -491.38524 -3.360611e-09 -1.3198294e-08 6.3774437e-09 -3.2609823e-09 -491.38524 0 Loop time of 31.0367 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.381064432 -491.385237195 -491.385237195 Force two-norm initial, final = 1.22955 1.36142e-11 Force max component initial, final = 1.10851 1.04501e-11 Final line search alpha, max atom move = 1 1.04501e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.432 | 27.432 | 27.432 | 0.0 | 88.38 Neigh | 1.3469 | 1.3469 | 1.3469 | 0.0 | 4.34 Comm | 0.53222 | 0.53222 | 0.53222 | 0.0 | 1.71 Output | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.00 Modify | 0.0020733 | 0.0020733 | 0.0020733 | 0.0 | 0.01 Other | | 1.723 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 95 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 : 237662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237662 -491.20492 -491.20492 373.00449 -283.19801 -382.66633 1784.8778 -491.20492 0 237700 -491.21102 -491.21102 -42.787554 -56.138385 1.1839356 -73.408213 -491.21102 0 237800 -491.2114 -491.2114 -2.5124812 -15.285845 7.5773763 0.17102557 -491.2114 0 237900 -491.21141 -491.21141 -2.8876398 -2.1199547 -2.0306464 -4.5123183 -491.21141 0 238000 -491.21141 -491.21141 -0.37966833 -0.18278552 -1.1871784 0.23095895 -491.21141 0 238100 -491.21141 -491.21141 -0.0037633392 -0.015761244 0.017393661 -0.012922434 -491.21141 0 238200 -491.21141 -491.21141 -0.0031528843 -0.0033477556 -0.0014183884 -0.004692509 -491.21141 0 238300 -491.21141 -491.21141 -1.6807262e-05 -6.1723415e-06 -6.2944743e-05 1.8695298e-05 -491.21141 0 238400 -491.21141 -491.21141 1.5271944e-06 1.7286684e-06 1.580746e-06 1.2721687e-06 -491.21141 0 238500 -491.21141 -491.21141 -2.150706e-08 -6.6339887e-08 -1.1759749e-09 2.9946828e-09 -491.21141 0 238598 -491.21141 -491.21141 -5.1296512e-09 -1.2243804e-08 -9.6731037e-09 6.5279541e-09 -491.21141 0 Loop time of 32.2258 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.204915384 -491.211411199 -491.211411199 Force two-norm initial, final = 1.5394 1.50798e-11 Force max component initial, final = 1.41313 9.69738e-12 Final line search alpha, max atom move = 1 9.69738e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.988 | 28.988 | 28.988 | 0.0 | 89.95 Neigh | 1.1528 | 1.1528 | 1.1528 | 0.0 | 3.58 Comm | 0.76052 | 0.76052 | 0.76052 | 0.0 | 2.36 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.0021627 | 0.0021627 | 0.0021627 | 0.0 | 0.01 Other | | 1.321 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238598 -491.00688 -491.00688 425.094 -478.21773 -300.4223 2053.922 -491.00688 0 238600 -491.00766 -491.00766 462.25201 726.57635 667.35557 -7.1758873 -491.00766 0 238700 -491.01514 -491.01514 -16.957295 -25.366323 -68.892748 43.387187 -491.01514 0 238800 -491.01519 -491.01519 4.2785913 1.426547 9.9309188 1.4783082 -491.01519 0 238900 -491.01519 -491.01519 1.6955575 4.2894909 -1.9312019 2.7283835 -491.01519 0 239000 -491.01519 -491.01519 0.35716971 0.41171304 0.39232912 0.26746697 -491.01519 0 239100 -491.01519 -491.01519 -0.0038899397 -0.0073400534 0.0071845982 -0.011514364 -491.01519 0 239200 -491.01519 -491.01519 -0.00013339384 -4.0155019e-05 -0.00035989398 -1.3251639e-07 -491.01519 0 239300 -491.01519 -491.01519 1.4124418e-06 1.0482386e-06 1.1724346e-07 3.0718434e-06 -491.01519 0 239347 -491.01519 -491.01519 -3.5663102e-08 -5.1036672e-08 -4.2962531e-08 -1.2990102e-08 -491.01519 0 Loop time of 26.5647 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.006876166 -491.015190895 -491.015190895 Force two-norm initial, final = 1.77353 1.43127e-10 Force max component initial, final = 1.6265 4.04354e-11 Final line search alpha, max atom move = 1 4.04354e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.121 | 23.121 | 23.121 | 0.0 | 87.04 Neigh | 1.5153 | 1.5153 | 1.5153 | 0.0 | 5.70 Comm | 0.62294 | 0.62294 | 0.62294 | 0.0 | 2.35 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.022201 | 0.022201 | 0.022201 | 0.0 | 0.08 Other | | 1.283 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239347 -490.79957 -490.79957 453.74392 -613.23508 -225.12102 2199.5879 -490.79957 0 239400 -490.8085 -490.8085 -92.538157 -37.655977 -183.80964 -56.14885 -490.8085 0 239500 -490.80879 -490.80879 -1.1639265 -6.6722994 -1.4646681 4.645188 -490.80879 0 239600 -490.80879 -490.80879 -0.17852933 2.5928805 -1.7060758 -1.4223927 -490.80879 0 239700 -490.8088 -490.8088 -0.01419685 -0.081147936 -0.22225617 0.26081356 -490.8088 0 239800 -490.8088 -490.8088 0.024190218 0.019277774 0.051889697 0.0014031826 -490.8088 0 239900 -490.8088 -490.8088 4.4715537e-05 0.00015923019 -6.6577557e-05 4.1493981e-05 -490.8088 0 240000 -490.8088 -490.8088 3.0405696e-06 5.7033156e-07 4.0104603e-06 4.5409169e-06 -490.8088 0 240055 -490.8088 -490.8088 -1.1386088e-07 2.1395967e-07 2.5019856e-06 -3.0575279e-06 -490.8088 0 Loop time of 24.3745 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.799565279 -490.808795286 -490.808795286 Force two-norm initial, final = 1.90807 3.7031e-09 Force max component initial, final = 1.74231 2.42137e-09 Final line search alpha, max atom move = 1 2.42137e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.88 | 21.88 | 21.88 | 0.0 | 89.76 Neigh | 0.6897 | 0.6897 | 0.6897 | 0.0 | 2.83 Comm | 0.46736 | 0.46736 | 0.46736 | 0.0 | 1.92 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0016534 | 0.0016534 | 0.0016534 | 0.0 | 0.01 Other | | 1.336 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240055 -490.59422 -490.59422 462.16198 -688.24037 -158.0124 2232.7387 -490.59422 0 240100 -490.60302 -490.60302 -25.66015 -41.815208 -4.3767802 -30.788462 -490.60302 0 240200 -490.60341 -490.60341 12.769709 11.667237 10.781481 15.860408 -490.60341 0 240300 -490.60341 -490.60341 -0.351302 4.2411044 -5.6346205 0.33961013 -490.60341 0 240400 -490.60342 -490.60342 -1.5105346 -2.8636367 -1.2082068 -0.45976028 -490.60342 0 240500 -490.60342 -490.60342 0.0016222465 0.00052668134 0.0034569896 0.00088306859 -490.60342 0 240600 -490.60342 -490.60342 5.5492766e-05 3.9666668e-05 9.7632349e-05 2.9179282e-05 -490.60342 0 240683 -490.60342 -490.60342 -6.9787692e-07 -6.0225715e-07 -2.0708714e-06 5.7949783e-07 -490.60342 0 Loop time of 21.9286 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.594222453 -490.603415652 -490.603415652 Force two-norm initial, final = 1.94447 1.80534e-09 Force max component initial, final = 1.76908 1.64122e-09 Final line search alpha, max atom move = 1 1.64122e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.503 | 19.503 | 19.503 | 0.0 | 88.94 Neigh | 0.81586 | 0.81586 | 0.81586 | 0.0 | 3.72 Comm | 0.33852 | 0.33852 | 0.33852 | 0.0 | 1.54 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.021895 | 0.021895 | 0.021895 | 0.0 | 0.10 Other | | 1.249 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240683 -490.4001 -490.4001 440.77704 -717.09486 -110.18964 2149.6156 -490.4001 0 240700 -490.40712 -490.40712 -204.62697 -47.831718 -705.01626 138.96707 -490.40712 0 240800 -490.40839 -490.40839 2.9535222 -3.9180839 7.7522283 5.0264222 -490.40839 0 240900 -490.40841 -490.40841 1.8571487 2.1196409 1.7612421 1.6905631 -490.40841 0 241000 -490.40841 -490.40841 0.037310889 0.039301672 0.2315426 -0.15891161 -490.40841 0 241100 -490.40841 -490.40841 -6.2412406e-06 3.3945822e-07 -3.9414296e-05 2.0351116e-05 -490.40841 0 241200 -490.40841 -490.40841 3.9082513e-09 -4.684536e-09 5.9988089e-09 1.0410481e-08 -490.40841 0 241250 -490.40841 -490.40841 -9.9855388e-09 4.9686534e-09 -2.1412929e-08 -1.3512341e-08 -490.40841 0 Loop time of 19.8196 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.400099206 -490.408410445 -490.408410445 Force two-norm initial, final = 1.88161 2.35584e-11 Force max component initial, final = 1.70373 1.69751e-11 Final line search alpha, max atom move = 1 1.69751e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.398 | 17.398 | 17.398 | 0.0 | 87.78 Neigh | 0.93016 | 0.93016 | 0.93016 | 0.0 | 4.69 Comm | 0.60102 | 0.60102 | 0.60102 | 0.0 | 3.03 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.01 Other | | 0.8886 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241250 -490.22422 -490.22422 402.67867 -690.57352 -76.519495 1975.129 -490.22422 0 241300 -490.23087 -490.23087 7.9529366 27.940948 -12.984602 8.902464 -490.23087 0 241400 -490.23109 -490.23109 13.110974 -14.050873 21.285947 32.097848 -490.23109 0 241500 -490.2311 -490.2311 -1.336266 0.62348934 -3.553222 -1.0790652 -490.2311 0 241600 -490.2311 -490.2311 0.076278582 -0.27761997 -0.32955148 0.8360072 -490.2311 0 241700 -490.2311 -490.2311 0.034190435 0.067702669 -0.059425518 0.094294155 -490.2311 0 241800 -490.2311 -490.2311 0.00086124752 0.0015109024 0.0021999869 -0.0011271468 -490.2311 0 241900 -490.2311 -490.2311 -7.6056543e-05 -0.00011150225 -4.1955961e-05 -7.4711417e-05 -490.2311 0 242000 -490.2311 -490.2311 3.8721302e-07 -1.0407169e-07 3.6858098e-07 8.9712977e-07 -490.2311 0 242034 -490.2311 -490.2311 -2.0241482e-07 -1.8571869e-07 -1.2497956e-07 -2.965462e-07 -490.2311 0 Loop time of 27.3696 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.224218193 -490.231100438 -490.231100438 Force two-norm initial, final = 1.735 2.97297e-10 Force max component initial, final = 1.5659 2.35072e-10 Final line search alpha, max atom move = 1 2.35072e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.49 | 24.49 | 24.49 | 0.0 | 89.48 Neigh | 1.0689 | 1.0689 | 1.0689 | 0.0 | 3.91 Comm | 0.54915 | 0.54915 | 0.54915 | 0.0 | 2.01 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.02219 | 0.02219 | 0.02219 | 0.0 | 0.08 Other | | 1.239 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71114 ave 71114 max 71114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71114 Ave neighs/atom = 613.052 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242034 -490.07172 -490.07172 350.15271 -630.50167 -50.88247 1731.8423 -490.07172 0 242100 -490.07681 -490.07681 17.706741 15.126034 16.926756 21.067433 -490.07681 0 242200 -490.07693 -490.07693 2.0327592 -0.24903719 2.2361795 4.1111354 -490.07693 0 242300 -490.07693 -490.07693 -0.42882611 -0.29658661 -0.54442159 -0.44547013 -490.07693 0 242400 -490.07693 -490.07693 -0.00015862457 0.00035815922 0.0005520405 -0.0013860734 -490.07693 0 242500 -490.07693 -490.07693 -9.9120185e-08 2.4549044e-06 -1.4672706e-06 -1.2849944e-06 -490.07693 0 242580 -490.07693 -490.07693 -3.4579927e-07 -4.2678123e-07 -3.3429532e-07 -2.7632127e-07 -490.07693 0 Loop time of 19.0678 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.071715382 -490.076928286 -490.076928286 Force two-norm initial, final = 1.52657 4.84925e-10 Force max component initial, final = 1.3734 3.38596e-10 Final line search alpha, max atom move = 1 3.38596e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.024 | 17.024 | 17.024 | 0.0 | 89.28 Neigh | 0.76177 | 0.76177 | 0.76177 | 0.0 | 4.00 Comm | 0.42592 | 0.42592 | 0.42592 | 0.0 | 2.23 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.01 Other | | 0.8549 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242580 -489.94626 -489.94626 291.12096 -529.55449 -31.382402 1434.2998 -489.94626 0 242600 -489.94943 -489.94943 -394.97332 -635.79171 -404.29065 -144.83759 -489.94943 0 242700 -489.94981 -489.94981 3.5640745 9.6554787 3.3835668 -2.3468219 -489.94981 0 242800 -489.94981 -489.94981 0.18267294 1.8279239 -1.7087617 0.42885665 -489.94981 0 242900 -489.94981 -489.94981 0.032750591 0.16508277 -0.057180772 -0.0096502236 -489.94981 0 243000 -489.94981 -489.94981 0.00023734395 0.00065832309 -0.00027474855 0.00032845732 -489.94981 0 243100 -489.94981 -489.94981 -4.8031988e-07 -4.7044611e-07 -4.8695143e-07 -4.8356209e-07 -489.94981 0 243168 -489.94981 -489.94981 -6.5207339e-09 4.121235e-09 2.3254917e-08 -4.6938354e-08 -489.94981 0 Loop time of 20.3276 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 = -489.946258107 -489.949809751 -489.949809751 Force two-norm initial, final = 1.26576 4.37972e-11 Force max component initial, final = 1.13772 3.72296e-11 Final line search alpha, max atom move = 1 3.72296e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.098 | 18.098 | 18.098 | 0.0 | 89.03 Neigh | 0.7431 | 0.7431 | 0.7431 | 0.0 | 3.66 Comm | 0.51975 | 0.51975 | 0.51975 | 0.0 | 2.56 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.021815 | 0.021815 | 0.021815 | 0.0 | 0.11 Other | | 0.9445 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71042 ave 71042 max 71042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71042 Ave neighs/atom = 612.431 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243168 -489.85031 -489.85031 222.47478 -416.29223 -19.594399 1103.311 -489.85031 0 243200 -489.85229 -489.85229 2.7926438 16.823776 6.6867733 -15.132618 -489.85229 0 243300 -489.8524 -489.8524 -3.8745532 -2.7125982 -2.9798581 -5.9312033 -489.8524 0 243400 -489.8524 -489.8524 1.9202537 1.0190828 2.7981994 1.9434788 -489.8524 0 243500 -489.8524 -489.8524 0.26407748 -0.1988954 1.3306574 -0.33952952 -489.8524 0 243600 -489.8524 -489.8524 0.03626269 0.12346492 0.073434782 -0.08811163 -489.8524 0 243700 -489.8524 -489.8524 0.00093760717 0.0020442095 0.00077909064 -1.0478611e-05 -489.8524 0 243800 -489.8524 -489.8524 2.0275301e-05 2.9482511e-05 1.8561832e-05 1.2781558e-05 -489.8524 0 243900 -489.8524 -489.8524 2.8617081e-08 -1.5844085e-07 1.7772453e-07 6.656757e-08 -489.8524 0 244000 -489.8524 -489.8524 1.5637098e-08 -1.3932841e-08 4.4696126e-08 1.6148008e-08 -489.8524 0 244100 -489.8524 -489.8524 -3.5704133e-08 2.7879668e-09 -5.1148736e-08 -5.875163e-08 -489.8524 0 244138 -489.8524 -489.8524 -1.3846019e-08 -8.9285315e-09 -9.0168729e-09 -2.3592652e-08 -489.8524 0 Loop time of 33.0435 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 = -489.85031264 -489.852404297 -489.852404297 Force two-norm initial, final = 0.975747 2.37046e-11 Force max component initial, final = 0.875358 1.87171e-11 Final line search alpha, max atom move = 1 1.87171e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.762 | 29.762 | 29.762 | 0.0 | 90.07 Neigh | 1.0615 | 1.0615 | 1.0615 | 0.0 | 3.21 Comm | 0.70304 | 0.70304 | 0.70304 | 0.0 | 2.13 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.00 Modify | 0.0021749 | 0.0021749 | 0.0021749 | 0.0 | 0.01 Other | | 1.514 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 612.224 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244138 -489.7855 -489.7855 151.46525 -282.73222 -10.888737 748.01672 -489.7855 0 244200 -489.78645 -489.78645 2.4982564 -7.5486184 0.052384193 14.991004 -489.78645 0 244300 -489.78647 -489.78647 -1.5730089 -8.6221402 3.2922105 0.6109031 -489.78647 0 244400 -489.78647 -489.78647 0.042305288 -0.10465777 -0.20791605 0.43948969 -489.78647 0 244500 -489.78647 -489.78647 -0.00024100156 0.024032553 0.026917491 -0.051673048 -489.78647 0 244600 -489.78647 -489.78647 -1.6119652e-05 0.00069936153 -0.0010883905 0.00034067007 -489.78647 0 244700 -489.78647 -489.78647 -2.3366566e-06 -3.6499675e-06 -1.0391358e-06 -2.3208664e-06 -489.78647 0 244800 -489.78647 -489.78647 4.4904133e-08 6.6077107e-08 2.520776e-08 4.3427531e-08 -489.78647 0 244806 -489.78647 -489.78647 -3.983172e-10 4.843683e-09 -1.0425565e-08 4.3869309e-09 -489.78647 0 Loop time of 22.7485 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 = -489.785498493 -489.786466278 -489.786466278 Force two-norm initial, final = 0.661721 1.20859e-11 Force max component initial, final = 0.593568 8.27357e-12 Final line search alpha, max atom move = 1 8.27357e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.613 | 20.613 | 20.613 | 0.0 | 90.61 Neigh | 0.48843 | 0.48843 | 0.48843 | 0.0 | 2.15 Comm | 0.38275 | 0.38275 | 0.38275 | 0.0 | 1.68 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.042441 | 0.042441 | 0.042441 | 0.0 | 0.19 Other | | 1.221 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244806 -489.75275 -489.75275 76.87487 -143.50845 -5.1879971 379.32105 -489.75275 0 244900 -489.75301 -489.75301 6.7749954 -12.103918 19.381109 13.047795 -489.75301 0 245000 -489.75301 -489.75301 -1.8932025 -1.4804129 -4.7419072 0.54271274 -489.75301 0 245100 -489.75301 -489.75301 1.0515407 0.85232836 1.5834558 0.71883775 -489.75301 0 245200 -489.75301 -489.75301 -0.073651884 -0.095693744 -0.17074388 0.045481976 -489.75301 0 245300 -489.75301 -489.75301 0.00097361841 -0.0056127967 0.0063364041 0.0021972478 -489.75301 0 245324 -489.75301 -489.75301 0.0017046032 -0.0040258853 0.010932558 -0.0017928634 -489.75301 0 Loop time of 17.6081 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.752746516 -489.753009994 -489.753009994 Force two-norm initial, final = 0.336255 9.48482e-06 Force max component initial, final = 0.301033 8.67655e-06 Final line search alpha, max atom move = 1 8.67655e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.057 | 16.057 | 16.057 | 0.0 | 91.19 Neigh | 0.58147 | 0.58147 | 0.58147 | 0.0 | 3.30 Comm | 0.32147 | 0.32147 | 0.32147 | 0.0 | 1.83 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.01 Other | | 0.6466 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 245324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245324 -489.75251 -489.75251 1.1461643 -0.54261372 -1.7191582 5.7002649 -489.75251 0 245400 -489.75253 -489.75253 -0.41122219 3.4225699 -2.7203676 -1.9358689 -489.75253 0 245500 -489.75253 -489.75253 3.5165839 2.5094909 3.4879421 4.5523186 -489.75253 0 245600 -489.75253 -489.75253 0.6841413 0.086420941 1.5618201 0.40418282 -489.75253 0 245700 -489.75253 -489.75253 -0.0098899535 -0.1110426 -0.013774854 0.095147594 -489.75253 0 245800 -489.75253 -489.75253 5.9669546e-05 -0.00030398882 -0.00075251029 0.0012355077 -489.75253 0 245900 -489.75253 -489.75253 -5.7139449e-06 -1.4195296e-06 -1.2336278e-05 -3.3860275e-06 -489.75253 0 245921 -489.75253 -489.75253 5.5652583e-05 5.9678078e-05 4.1131064e-05 6.6148606e-05 -489.75253 0 Loop time of 20.0214 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.752512422 -489.752530929 -489.752530929 Force two-norm initial, final = 0.0264458 7.85523e-08 Force max component initial, final = 0.00968778 5.24993e-08 Final line search alpha, max atom move = 1 5.24993e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 92.31 Neigh | 0.25778 | 0.25778 | 0.25778 | 0.0 | 1.29 Comm | 0.45337 | 0.45337 | 0.45337 | 0.0 | 2.26 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.01 Other | | 0.8258 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 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 : 245921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245921 -489.78477 -489.78477 -73.119596 141.20265 2.512142 -363.07358 -489.78477 0 246000 -489.78501 -489.78501 6.5169492 10.281011 6.5156174 2.7542194 -489.78501 0 246100 -489.78502 -489.78502 2.4761291 1.2618415 3.4500256 2.7165201 -489.78502 0 246200 -489.78502 -489.78502 0.4707863 0.071988785 0.6479125 0.69245762 -489.78502 0 246300 -489.78502 -489.78502 -0.24918141 -0.78550766 -0.10360604 0.14156945 -489.78502 0 246400 -489.78502 -489.78502 -0.011824746 0.038015395 0.037807632 -0.11129726 -489.78502 0 246500 -489.78502 -489.78502 0.0099784005 0.011345946 0.0059379991 0.012651256 -489.78502 0 246600 -489.78502 -489.78502 -0.0016316144 -0.009688518 -0.0015175845 0.0063112592 -489.78502 0 246700 -489.78502 -489.78502 -7.2568505e-06 -7.4161106e-06 -8.4659534e-06 -5.8884876e-06 -489.78502 0 246800 -489.78502 -489.78502 3.7685195e-08 -8.4771039e-09 4.9803129e-08 7.1729559e-08 -489.78502 0 246861 -489.78502 -489.78502 -6.6793631e-09 -6.1460467e-09 1.1523995e-10 -1.4007283e-08 -489.78502 0 Loop time of 31.6112 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.784771331 -489.78501724 -489.78501724 Force two-norm initial, final = 0.322897 1.36454e-11 Force max component initial, final = 0.288156 1.11172e-11 Final line search alpha, max atom move = 1 1.11172e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.978 | 28.978 | 28.978 | 0.0 | 91.67 Neigh | 0.64391 | 0.64391 | 0.64391 | 0.0 | 2.04 Comm | 0.66789 | 0.66789 | 0.66789 | 0.0 | 2.11 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 0.01 Other | | 1.319 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70974 ave 70974 max 70974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70974 Ave neighs/atom = 611.845 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 : 246861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246861 -489.84911 -489.84911 -144.82456 276.39538 7.075748 -717.94482 -489.84911 0 246900 -489.84996 -489.84996 19.433288 22.361358 3.9538564 31.98465 -489.84996 0 247000 -489.85003 -489.85003 0.21462875 0.472038 -0.20408504 0.37593328 -489.85003 0 247100 -489.85003 -489.85003 -0.077881715 0.47735342 -0.36582527 -0.34517329 -489.85003 0 247200 -489.85003 -489.85003 0.0024873446 -0.0087828267 -0.0066692055 0.022914066 -489.85003 0 247300 -489.85003 -489.85003 4.6535299e-06 5.0953425e-05 -4.2747399e-05 5.7545639e-06 -489.85003 0 247400 -489.85003 -489.85003 -1.1467532e-07 -1.3902754e-08 -2.1498054e-07 -1.1514265e-07 -489.85003 0 247478 -489.85003 -489.85003 -7.3926629e-09 -5.8037188e-09 -1.1621816e-08 -4.7524536e-09 -489.85003 0 Loop time of 21.2286 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.849112161 -489.850034103 -489.850034103 Force two-norm initial, final = 0.636411 1.28902e-11 Force max component initial, final = 0.56977 9.22252e-12 Final line search alpha, max atom move = 1 9.22252e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.816 | 18.816 | 18.816 | 0.0 | 88.64 Neigh | 0.85402 | 0.85402 | 0.85402 | 0.0 | 4.02 Comm | 0.5101 | 0.5101 | 0.5101 | 0.0 | 2.40 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.01 Other | | 1.047 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247478 -489.94455 -489.94455 -210.77525 400.01132 16.880289 -1049.2174 -489.94455 0 247500 -489.94623 -489.94623 -65.746842 6.7216454 -150.1954 -53.766771 -489.94623 0 247600 -489.94654 -489.94654 4.9966405 5.1667474 10.381392 -0.55821809 -489.94654 0 247700 -489.94654 -489.94654 0.70501449 1.2025169 4.6721299 -3.7596034 -489.94654 0 247800 -489.94654 -489.94654 0.10837351 1.4825359 -1.3386693 0.18125395 -489.94654 0 247900 -489.94654 -489.94654 -0.016539754 0.048615787 -0.068339764 -0.029895285 -489.94654 0 248000 -489.94654 -489.94654 0.00080280649 -0.00035383108 -0.0011580518 0.0039203024 -489.94654 0 248100 -489.94654 -489.94654 -5.8181482e-09 3.7304596e-06 -3.4508199e-06 -2.9709415e-07 -489.94654 0 248200 -489.94654 -489.94654 7.7868799e-08 2.0307047e-07 -1.1777564e-07 1.4831156e-07 -489.94654 0 248300 -489.94654 -489.94654 1.2058016e-08 1.915374e-08 9.4197262e-09 7.6005818e-09 -489.94654 0 248391 -489.94654 -489.94654 -1.0986966e-09 2.6872716e-09 -3.0811142e-09 -2.9022471e-09 -489.94654 0 Loop time of 31.0888 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.944548967 -489.946540835 -489.946540835 Force two-norm initial, final = 0.929095 6.12637e-12 Force max component initial, final = 0.83258 2.44467e-12 Final line search alpha, max atom move = 1 2.44467e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.146 | 28.146 | 28.146 | 0.0 | 90.53 Neigh | 0.74875 | 0.74875 | 0.74875 | 0.0 | 2.41 Comm | 0.79201 | 0.79201 | 0.79201 | 0.0 | 2.55 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.018418 | 0.018418 | 0.018418 | 0.0 | 0.06 Other | | 1.384 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248391 -490.06945 -490.06945 -275.80828 503.01574 29.102244 -1359.5428 -490.06945 0 248400 -490.07183 -490.07183 -321.13414 3.3278267 -578.00349 -388.72677 -490.07183 0 248500 -490.07282 -490.07282 4.6470208 2.1477225 18.929891 -7.1365513 -490.07282 0 248600 -490.07283 -490.07283 -2.1189029 5.6176131 -6.4990847 -5.4752372 -490.07283 0 248700 -490.07283 -490.07283 -0.11831529 -0.32067934 -0.36459526 0.33032873 -490.07283 0 248800 -490.07283 -490.07283 -0.0023625203 -0.0019834861 -0.0023264457 -0.0027776292 -490.07283 0 248805 -490.07283 -490.07283 0.0074740523 0.012660041 0.0079787353 0.0017833803 -490.07283 0 Loop time of 14.3016 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.069450886 -490.072827964 -490.072827964 Force two-norm initial, final = 1.19965 1.19897e-05 Force max component initial, final = 1.07866 1.00409e-05 Final line search alpha, max atom move = 1 1.00409e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.833 | 12.833 | 12.833 | 0.0 | 89.73 Neigh | 0.55644 | 0.55644 | 0.55644 | 0.0 | 3.89 Comm | 0.39295 | 0.39295 | 0.39295 | 0.0 | 2.75 Output | 0.020629 | 0.020629 | 0.020629 | 0.0 | 0.14 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.01 Other | | 0.4979 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248805 -490.22131 -490.22131 -331.06336 589.73782 47.43378 -1630.3617 -490.22131 0 248900 -490.22618 -490.22618 -16.549342 -31.100029 -24.404295 5.8562986 -490.22618 0 249000 -490.22625 -490.22625 -5.217877 -7.6256865 0.9924723 -9.0204169 -490.22625 0 249100 -490.22625 -490.22625 -1.2985289 0.85101895 -3.6209642 -1.1256416 -490.22625 0 249200 -490.22625 -490.22625 0.12359452 0.11209693 0.1444738 0.11421283 -490.22625 0 249300 -490.22625 -490.22625 -0.0095906378 -0.0082914698 -0.0062184591 -0.014261984 -490.22625 0 249400 -490.22625 -490.22625 1.3631286e-05 3.4800319e-06 7.8925374e-06 2.9521289e-05 -490.22625 0 249500 -490.22625 -490.22625 -2.223452e-06 2.823634e-06 2.7703279e-07 -9.7710228e-06 -490.22625 0 249600 -490.22625 -490.22625 -3.8930554e-09 -1.7498935e-08 -1.2174587e-08 1.7994356e-08 -490.22625 0 249653 -490.22625 -490.22625 -2.6976867e-09 -4.2385687e-09 -4.4381238e-09 5.8363238e-10 -490.22625 0 Loop time of 29.1832 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.221309481 -490.226253739 -490.226253739 Force two-norm initial, final = 1.43543 5.59226e-12 Force max component initial, final = 1.29325 3.51984e-12 Final line search alpha, max atom move = 1 3.51984e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.227 | 26.227 | 26.227 | 0.0 | 89.87 Neigh | 1.0165 | 1.0165 | 1.0165 | 0.0 | 3.48 Comm | 0.6438 | 0.6438 | 0.6438 | 0.0 | 2.21 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.001997 | 0.001997 | 0.001997 | 0.0 | 0.01 Other | | 1.294 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 90 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 : 249653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249653 -490.39648 -490.39648 -378.30277 640.08896 71.612054 -1846.6093 -490.39648 0 249700 -490.4025 -490.4025 50.302783 67.704056 -152.66016 235.86445 -490.4025 0 249800 -490.40297 -490.40297 -0.43975527 0.037131773 -3.8376668 2.4812692 -490.40297 0 249900 -490.40299 -490.40299 -1.1431008 -4.0523905 0.53980552 0.083282573 -490.40299 0 250000 -490.40299 -490.40299 -1.9149353 -1.8252718 -2.7530938 -1.1664403 -490.40299 0 250100 -490.40299 -490.40299 0.037254237 0.041314565 0.034037074 0.036411072 -490.40299 0 250200 -490.40299 -490.40299 0.00198364 -0.00011327029 0.0033801776 0.0026840128 -490.40299 0 250210 -490.40299 -490.40299 3.237397e-05 0.00048194792 -0.00024726073 -0.00013756529 -490.40299 0 Loop time of 19.4703 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.396482795 -490.40298728 -490.40298728 Force two-norm initial, final = 1.61985 5.02412e-07 Force max component initial, final = 1.46443 3.82014e-07 Final line search alpha, max atom move = 1 3.82014e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.066 | 17.066 | 17.066 | 0.0 | 87.65 Neigh | 0.96241 | 0.96241 | 0.96241 | 0.0 | 4.94 Comm | 0.41711 | 0.41711 | 0.41711 | 0.0 | 2.14 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.01 Other | | 1.023 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 91 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 : 250210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250210 -490.58983 -490.58983 -410.87588 662.00618 105.21656 -1999.8504 -490.58983 0 250300 -490.59749 -490.59749 -24.029298 -0.055938299 -42.056953 -29.975004 -490.59749 0 250400 -490.59766 -490.59766 0.82882189 0.67349301 0.70880097 1.1041717 -490.59766 0 250500 -490.59766 -490.59766 0.40486694 0.19603208 0.92954587 0.089022874 -490.59766 0 250600 -490.59766 -490.59766 -0.028833397 -0.02308818 0.091086057 -0.15449807 -490.59766 0 250700 -490.59766 -490.59766 -4.1454267e-06 6.9794569e-05 -3.9611078e-05 -4.2619771e-05 -490.59766 0 250800 -490.59766 -490.59766 -1.2187785e-06 5.0365081e-06 -4.3208449e-06 -4.3719987e-06 -490.59766 0 250900 -490.59766 -490.59766 3.785048e-10 2.3500008e-08 -9.5876707e-09 -1.2776823e-08 -490.59766 0 250944 -490.59766 -490.59766 -2.0456209e-09 -2.3765169e-09 -2.0338597e-09 -1.7264862e-09 -490.59766 0 Loop time of 25.494 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.589832543 -490.597662723 -490.597662723 Force two-norm initial, final = 1.74835 4.01529e-12 Force max component initial, final = 1.58551 1.88313e-12 Final line search alpha, max atom move = 1 1.88313e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.427 | 22.427 | 22.427 | 0.0 | 87.97 Neigh | 1.1754 | 1.1754 | 1.1754 | 0.0 | 4.61 Comm | 0.56685 | 0.56685 | 0.56685 | 0.0 | 2.22 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.01 Other | | 1.323 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250944 -490.79437 -490.79437 -427.96932 637.57764 148.27214 -2069.7577 -490.79437 0 251000 -490.80255 -490.80255 -25.977735 7.4084833 -78.976385 -6.3653047 -490.80255 0 251100 -490.80301 -490.80301 -4.8662301 -0.71624266 -0.46457246 -13.417875 -490.80301 0 251200 -490.80302 -490.80302 -6.0388521 -6.3341102 -3.5546808 -8.2277652 -490.80302 0 251300 -490.80302 -490.80302 1.7634595 0.10843651 5.6799729 -0.49803099 -490.80302 0 251400 -490.80302 -490.80302 0.046359779 1.0163577 -0.21070185 -0.66657652 -490.80302 0 251500 -490.80302 -490.80302 -0.03589075 -0.11910925 -0.032815356 0.044252353 -490.80302 0 251600 -490.80302 -490.80302 0.001193902 0.014504135 -0.0045905648 -0.0063318639 -490.80302 0 251700 -490.80302 -490.80302 0.0020796839 0.0012540028 -0.0031078592 0.008092908 -490.80302 0 251800 -490.80302 -490.80302 3.103072e-08 7.545439e-08 -2.3145625e-08 4.0783395e-08 -490.80302 0 251900 -490.80302 -490.80302 -2.9384947e-09 -2.9843407e-09 -1.0815184e-08 4.9840402e-09 -490.80302 0 251952 -490.80302 -490.80302 2.562179e-09 -4.3548269e-09 -9.3561732e-10 1.2976981e-08 -490.80302 0 Loop time of 34.4683 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.794369516 -490.803020221 -490.803020221 Force two-norm initial, final = 1.80156 1.70485e-11 Force max component initial, final = 1.64045 1.02873e-11 Final line search alpha, max atom move = 1 1.02873e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.295 | 31.295 | 31.295 | 0.0 | 90.79 Neigh | 0.8229 | 0.8229 | 0.8229 | 0.0 | 2.39 Comm | 0.65567 | 0.65567 | 0.65567 | 0.0 | 1.90 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.00 Modify | 0.022683 | 0.022683 | 0.022683 | 0.0 | 0.07 Other | | 1.672 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 86 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 : 251952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251952 -491.00101 -491.00101 -422.60285 574.29578 205.23951 -2047.3438 -491.00101 0 252000 -491.00931 -491.00931 30.329766 -104.49125 -83.406077 278.88662 -491.00931 0 252100 -491.00973 -491.00973 -5.0445561 -19.842891 15.434004 -10.724782 -491.00973 0 252200 -491.00973 -491.00973 -0.33530758 -6.3481366 -1.9530595 7.2952733 -491.00973 0 252300 -491.00973 -491.00973 0.23314162 0.76145774 -2.0091014 1.9470685 -491.00973 0 252400 -491.00973 -491.00973 0.047812582 0.054578089 0.033186467 0.055673192 -491.00973 0 252483 -491.00973 -491.00973 0.0010352776 0.00033046804 0.0019435126 0.00083185228 -491.00973 0 Loop time of 18.8729 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.001010298 -491.009729336 -491.009729336 Force two-norm initial, final = 1.77499 1.78205e-06 Force max component initial, final = 1.62219 1.53953e-06 Final line search alpha, max atom move = 1 1.53953e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.384 | 16.384 | 16.384 | 0.0 | 86.81 Neigh | 1.2687 | 1.2687 | 1.2687 | 0.0 | 6.72 Comm | 0.34326 | 0.34326 | 0.34326 | 0.0 | 1.82 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.01 Other | | 0.8749 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 109 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252483 -491.19871 -491.19871 -401.12143 448.77041 274.46326 -1926.5979 -491.19871 0 252500 -491.2053 -491.2053 62.283893 44.060292 76.481186 66.310202 -491.2053 0 252600 -491.2066 -491.2066 8.7309889 3.5982414 15.466764 7.1279618 -491.2066 0 252700 -491.20661 -491.20661 0.15201955 0.34575545 -0.33777785 0.44808105 -491.20661 0 252800 -491.20661 -491.20661 0.38310343 0.08929066 1.2114443 -0.15142467 -491.20661 0 252900 -491.20661 -491.20661 0.029918898 0.003759134 -0.033106328 0.11910389 -491.20661 0 253000 -491.20661 -491.20661 -0.002939354 0.0027521879 0.0033520524 -0.014922302 -491.20661 0 253100 -491.20661 -491.20661 5.2333873e-06 -3.0545329e-06 -2.2565822e-05 4.1320517e-05 -491.20661 0 253200 -491.20661 -491.20661 4.6627146e-08 1.0698433e-07 -1.7294451e-08 5.0191559e-08 -491.20661 0 253300 -491.20661 -491.20661 7.8685444e-09 1.2975703e-08 2.297693e-09 8.3322371e-09 -491.20661 0 253400 -491.20661 -491.20661 3.1521557e-09 -1.450484e-09 4.3376462e-09 6.5693049e-09 -491.20661 0 Loop time of 31.1384 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.198706909 -491.206614916 -491.206614916 Force two-norm initial, final = 1.66125 6.7407e-12 Force max component initial, final = 1.52608 5.2048e-12 Final line search alpha, max atom move = 1 5.2048e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.122 | 28.122 | 28.122 | 0.0 | 90.31 Neigh | 0.8331 | 0.8331 | 0.8331 | 0.0 | 2.68 Comm | 0.58762 | 0.58762 | 0.58762 | 0.0 | 1.89 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.0021312 | 0.0021312 | 0.0021312 | 0.0 | 0.01 Other | | 1.593 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253400 -491.3752 -491.3752 -355.22141 270.30176 353.48896 -1689.455 -491.3752 0 253500 -491.38132 -491.38132 4.2319036 2.855722 29.61036 -19.770371 -491.38132 0 253600 -491.38144 -491.38144 -1.1310907 1.3126992 -9.0062801 4.300309 -491.38144 0 253700 -491.38145 -491.38145 -2.5163471 -1.707834 -4.6924406 -1.1487667 -491.38145 0 253800 -491.38145 -491.38145 0.12873682 -0.4719485 0.58828068 0.2698783 -491.38145 0 253900 -491.38145 -491.38145 0.15407253 -0.0053875928 0.18673218 0.28087299 -491.38145 0 254000 -491.38145 -491.38145 0.024033595 -0.036353383 -0.063611559 0.17206573 -491.38145 0 254100 -491.38145 -491.38145 0.00081583248 -0.0057029539 0.011083373 -0.0029329215 -491.38145 0 254200 -491.38145 -491.38145 3.3240396e-06 -2.7157e-06 1.507699e-05 -2.3891716e-06 -491.38145 0 254300 -491.38145 -491.38145 9.2879815e-09 2.2744977e-09 3.7457805e-09 2.1843666e-08 -491.38145 0 254400 -491.38145 -491.38145 2.1878681e-08 1.6748525e-08 2.6650813e-08 2.2236704e-08 -491.38145 0 254429 -491.38145 -491.38145 -2.0013992e-08 -3.2832131e-08 -1.1880765e-08 -1.532908e-08 -491.38145 0 Loop time of 36.1669 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.375200545 -491.381446281 -491.381446281 Force two-norm initial, final = 1.45486 3.38471e-11 Force max component initial, final = 1.33789 2.59901e-11 Final line search alpha, max atom move = 1 2.59901e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.976 | 31.976 | 31.976 | 0.0 | 88.41 Neigh | 1.8881 | 1.8881 | 1.8881 | 0.0 | 5.22 Comm | 0.86303 | 0.86303 | 0.86303 | 0.0 | 2.39 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.022858 | 0.022858 | 0.022858 | 0.0 | 0.06 Other | | 1.416 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 184 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254429 -491.51834 -491.51834 -287.23515 52.327351 436.48871 -1350.5215 -491.51834 0 254500 -491.52232 -491.52232 -122.88685 -101.88162 -192.86918 -73.909752 -491.52232 0 254600 -491.52243 -491.52243 6.8056968 8.3426635 3.3208161 8.7536107 -491.52243 0 254700 -491.52243 -491.52243 1.1329759 1.0558076 2.1533273 0.18979267 -491.52243 0 254800 -491.52243 -491.52243 0.6810595 0.74559896 0.83537173 0.46220781 -491.52243 0 254900 -491.52243 -491.52243 0.00049108232 -0.0038094277 0.0037561181 0.0015265565 -491.52243 0 255000 -491.52243 -491.52243 -0.0022320198 -0.0030808341 -0.00089635004 -0.0027188753 -491.52243 0 255100 -491.52243 -491.52243 2.9909295e-05 0.0002533133 2.2622304e-05 -0.00018620772 -491.52243 0 255200 -491.52243 -491.52243 2.0394195e-08 4.0181711e-08 6.9613846e-09 1.4039489e-08 -491.52243 0 255250 -491.52243 -491.52243 -1.0762345e-08 -1.3467567e-08 -1.1375446e-08 -7.4440224e-09 -491.52243 0 Loop time of 28.0762 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.518343437 -491.522429042 -491.522429042 Force two-norm initial, final = 1.18187 2.15423e-11 Force max component initial, final = 1.06925 1.06601e-11 Final line search alpha, max atom move = 1 1.06601e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.192 | 25.192 | 25.192 | 0.0 | 89.73 Neigh | 0.91457 | 0.91457 | 0.91457 | 0.0 | 3.26 Comm | 0.50578 | 0.50578 | 0.50578 | 0.0 | 1.80 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.022234 | 0.022234 | 0.022234 | 0.0 | 0.08 Other | | 1.441 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255250 -491.61832 -491.61832 -203.72532 -192.56618 520.74069 -939.35048 -491.61832 0 255300 -491.62025 -491.62025 15.737558 -25.799987 73.655864 -0.64320353 -491.62025 0 255400 -491.62035 -491.62035 -4.1930037 -5.3162266 -2.9868543 -4.2759302 -491.62035 0 255500 -491.62035 -491.62035 -0.13033719 -1.7483147 1.8464857 -0.48918251 -491.62035 0 255600 -491.62035 -491.62035 -0.28659117 -0.50479463 -0.26695213 -0.088026738 -491.62035 0 255678 -491.62035 -491.62035 -0.010230525 -0.015525545 -0.0060889609 -0.0090770702 -491.62035 0 Loop time of 14.9043 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 = -491.618320184 -491.62034884 -491.62034884 Force two-norm initial, final = 0.90054 2.30909e-05 Force max component initial, final = 0.74358 1.2289e-05 Final line search alpha, max atom move = 1 1.2289e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.108 | 13.108 | 13.108 | 0.0 | 87.95 Neigh | 0.85587 | 0.85587 | 0.85587 | 0.0 | 5.74 Comm | 0.29418 | 0.29418 | 0.29418 | 0.0 | 1.97 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.6446 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255678 -491.66992 -491.66992 -106.44417 -434.78111 594.00973 -478.56112 -491.66992 0 255700 -491.67047 -491.67047 9.3583719 -103.34358 33.15466 98.264039 -491.67047 0 255800 -491.67054 -491.67054 -0.41913681 -1.0954252 0.67791137 -0.83989655 -491.67054 0 255900 -491.67055 -491.67055 1.6988198 -1.6884761 2.4263005 4.3586349 -491.67055 0 256000 -491.67055 -491.67055 0.13440084 0.8353969 -0.77656162 0.34436724 -491.67055 0 256100 -491.67055 -491.67055 -0.0025286367 -0.0087948637 -0.0078511699 0.0090601234 -491.67055 0 256200 -491.67055 -491.67055 0.0014625004 0.0055807582 0.013555346 -0.014748603 -491.67055 0 256300 -491.67055 -491.67055 9.7602787e-05 0.0014178641 -0.00082169942 -0.00030335628 -491.67055 0 256361 -491.67055 -491.67055 -8.4550035e-06 8.2750359e-05 4.5655805e-06 -0.00011268095 -491.67055 0 Loop time of 22.9949 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 = -491.669917293 -491.670545743 -491.670545743 Force two-norm initial, final = 0.707769 1.20343e-07 Force max component initial, final = 0.470156 8.91924e-08 Final line search alpha, max atom move = 1 8.91924e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.007 | 21.007 | 21.007 | 0.0 | 91.35 Neigh | 0.49253 | 0.49253 | 0.49253 | 0.0 | 2.14 Comm | 0.29665 | 0.29665 | 0.29665 | 0.0 | 1.29 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.01 Other | | 1.197 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 256361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256361 -491.67395 -491.67395 -9.7175836 -646.18063 646.7962 -29.768319 -491.67395 0 256400 -491.67412 -491.67412 6.1167463 -1.9848511 15.053254 5.2818363 -491.67412 0 256500 -491.67412 -491.67412 1.0270094 1.3868085 2.4436749 -0.74945522 -491.67412 0 256600 -491.67412 -491.67412 0.5532574 1.5124868 0.25923294 -0.1119475 -491.67412 0 256700 -491.67412 -491.67412 0.45501318 0.64526496 0.99411581 -0.27434124 -491.67412 0 256800 -491.67412 -491.67412 0.036436585 0.011843661 0.12761341 -0.030147314 -491.67412 0 256900 -491.67412 -491.67412 0.017176655 0.0014950491 0.049354681 0.00068023533 -491.67412 0 257000 -491.67412 -491.67412 0.0008351134 0.0040383638 9.6776199e-05 -0.0016297998 -491.67412 0 257100 -491.67412 -491.67412 4.0516359e-06 -1.2227116e-07 6.9457555e-06 5.3314234e-06 -491.67412 0 257200 -491.67412 -491.67412 -6.0344158e-09 -3.3137326e-09 3.6921355e-09 -1.848165e-08 -491.67412 0 257236 -491.67412 -491.67412 1.0427446e-08 -5.1742099e-11 1.8053174e-08 1.3280906e-08 -491.67412 0 Loop time of 29.0351 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 = -491.673951575 -491.674122794 -491.674122794 Force two-norm initial, final = 0.724782 1.8127e-11 Force max component initial, final = 0.511905 1.42843e-11 Final line search alpha, max atom move = 1 1.42843e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.255 | 27.255 | 27.255 | 0.0 | 93.87 Neigh | 0.16544 | 0.16544 | 0.16544 | 0.0 | 0.57 Comm | 0.47312 | 0.47312 | 0.47312 | 0.0 | 1.63 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.00 Modify | 0.0019946 | 0.0019946 | 0.0019946 | 0.0 | 0.01 Other | | 1.139 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 257236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257236 -491.637 -491.637 75.521385 -808.9886 669.85714 365.69561 -491.637 0 257300 -491.63749 -491.63749 -0.93397956 0.66307488 -0.85073171 -2.6142818 -491.63749 0 257400 -491.63749 -491.63749 0.19180107 -0.11349445 -0.038868662 0.72776632 -491.63749 0 257500 -491.63749 -491.63749 -0.097199723 0.058364947 -0.037743299 -0.31222082 -491.63749 0 257600 -491.63749 -491.63749 0.2978757 1.6653946 0.88786942 -1.659637 -491.63749 0 257700 -491.63749 -491.63749 -0.0028405899 -0.0062627575 -0.015479786 0.013220774 -491.63749 0 257800 -491.63749 -491.63749 -0.00015763504 -0.00019789165 -0.00012006944 -0.00015494402 -491.63749 0 257900 -491.63749 -491.63749 -1.8679836e-05 -2.182192e-05 -1.4692641e-05 -1.9524948e-05 -491.63749 0 257939 -491.63749 -491.63749 -1.9715207e-07 -2.0452815e-07 -4.2756504e-07 4.0636981e-08 -491.63749 0 Loop time of 23.6147 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 = energy tolerance Energy initial, next-to-last, final = -491.636995553 -491.637489505 -491.637489505 Force two-norm initial, final = 0.886174 5.89318e-10 Force max component initial, final = 0.640269 3.38314e-10 Final line search alpha, max atom move = 1 3.38314e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.589 | 21.589 | 21.589 | 0.0 | 91.42 Neigh | 0.28511 | 0.28511 | 0.28511 | 0.0 | 1.21 Comm | 0.43314 | 0.43314 | 0.43314 | 0.0 | 1.83 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.01 Other | | 1.306 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 257939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257939 -491.56447 -491.56447 154.1869 -8.552734 -234.85065 705.96408 -491.56447 0 258000 -491.56553 -491.56553 -76.182268 -38.446276 -104.48646 -85.614068 -491.56553 0 258100 -491.56556 -491.56556 -0.64145565 -1.3307503 -1.0490126 0.45539596 -491.56556 0 258200 -491.56557 -491.56557 0.014914644 0.023376799 0.36506627 -0.34369914 -491.56557 0 258300 -491.56557 -491.56557 0.029139397 -0.14828452 -0.14246886 0.37817157 -491.56557 0 258400 -491.56557 -491.56557 -0.0038177004 -0.015554952 -0.0066364209 0.010738272 -491.56557 0 258500 -491.56557 -491.56557 -0.0040921149 -0.0038198793 -0.0035307733 -0.0049256922 -491.56557 0 258600 -491.56557 -491.56557 1.5984068e-05 0.00014559648 -2.1095014e-05 -7.6549257e-05 -491.56557 0 258700 -491.56557 -491.56557 4.6717849e-07 -1.9670226e-05 -6.4153518e-06 2.7487113e-05 -491.56557 0 258725 -491.56557 -491.56557 1.9615158e-08 1.627518e-08 1.6709161e-08 2.5861134e-08 -491.56557 0 Loop time of 26.4027 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 = -491.564473688 -491.565565051 -491.565565051 Force two-norm initial, final = 0.619332 3.628e-11 Force max component initial, final = 0.558754 2.04665e-11 Final line search alpha, max atom move = 1 2.04665e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.326 | 24.326 | 24.326 | 0.0 | 92.14 Neigh | 0.40197 | 0.40197 | 0.40197 | 0.0 | 1.52 Comm | 0.47962 | 0.47962 | 0.47962 | 0.0 | 1.82 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0018699 | 0.0018699 | 0.0018699 | 0.0 | 0.01 Other | | 1.192 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 258725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258725 -491.48441 -491.48441 163.31665 -889.489 590.34974 789.0892 -491.48441 0 258800 -491.48592 -491.48592 -1.6474022 -7.4559726 -1.5054164 4.0191824 -491.48592 0 258900 -491.48594 -491.48594 -2.9810548 -1.3305143 -4.9426629 -2.6699873 -491.48594 0 259000 -491.48594 -491.48594 0.26105207 0.24038944 0.32218462 0.22058213 -491.48594 0 259100 -491.48594 -491.48594 -3.542447e-05 0.016489393 -0.018487021 0.0018913552 -491.48594 0 259200 -491.48594 -491.48594 1.8080393e-05 1.8984068e-05 1.9578641e-05 1.567847e-05 -491.48594 0 259300 -491.48594 -491.48594 1.0813153e-08 1.0251047e-07 9.1884693e-10 -7.0989862e-08 -491.48594 0 259343 -491.48594 -491.48594 -2.1183988e-08 -1.2960173e-08 -4.1768109e-08 -8.8236835e-09 -491.48594 0 Loop time of 21.1466 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 = -491.484405341 -491.485938117 -491.485938117 Force two-norm initial, final = 1.07278 3.64177e-11 Force max component initial, final = 0.704072 3.30564e-11 Final line search alpha, max atom move = 1 3.30564e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.079 | 19.079 | 19.079 | 0.0 | 90.22 Neigh | 0.55587 | 0.55587 | 0.55587 | 0.0 | 2.63 Comm | 0.59875 | 0.59875 | 0.59875 | 0.0 | 2.83 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.01 Other | | 0.911 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259343 -491.38862 -491.38862 199.45027 -910.94702 556.54358 952.75426 -491.38862 0 259400 -491.39064 -491.39064 -3.9017841 -3.1580969 -0.84396896 -7.7032865 -491.39064 0 259500 -491.3907 -491.3907 0.63520949 -1.9658027 0.68471713 3.186714 -491.3907 0 259600 -491.3907 -491.3907 -1.5277973 -1.3725406 -1.8209841 -1.3898672 -491.3907 0 259700 -491.3907 -491.3907 -0.10326722 -0.17500588 -0.12663101 -0.0081647726 -491.3907 0 259800 -491.3907 -491.3907 -0.0011177377 0.0015279622 -0.0024090858 -0.0024720896 -491.3907 0 259900 -491.3907 -491.3907 0.00027837006 0.00037577876 0.00044907505 1.0256363e-05 -491.3907 0 260000 -491.3907 -491.3907 2.6312397e-07 4.4913138e-06 -7.9657721e-06 4.2638302e-06 -491.3907 0 260100 -491.3907 -491.3907 -3.4210727e-08 7.0333884e-08 2.0065268e-07 -3.7361874e-07 -491.3907 0 260151 -491.3907 -491.3907 -2.9811546e-08 -8.8146929e-08 -1.1217263e-07 1.1088492e-07 -491.3907 0 Loop time of 27.5073 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.388615624 -491.390700392 -491.390700392 Force two-norm initial, final = 1.16171 1.45578e-10 Force max component initial, final = 0.75422 8.87886e-11 Final line search alpha, max atom move = 1 8.87886e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.009 | 25.009 | 25.009 | 0.0 | 90.92 Neigh | 0.8004 | 0.8004 | 0.8004 | 0.0 | 2.91 Comm | 0.43534 | 0.43534 | 0.43534 | 0.0 | 1.58 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.01 Other | | 1.261 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260151 -491.28903 -491.28903 213.14551 -864.87793 501.4362 1002.8782 -491.28903 0 260200 -491.29116 -491.29116 -12.962356 18.568122 -42.500346 -14.954845 -491.29116 0 260300 -491.29124 -491.29124 3.5088932 -2.4037282 3.2175235 9.7128844 -491.29124 0 260400 -491.29124 -491.29124 -7.5194395 -8.5115379 -7.8613866 -6.185394 -491.29124 0 260500 -491.29124 -491.29124 -0.40876387 -1.0772837 0.042373359 -0.19138127 -491.29124 0 260600 -491.29124 -491.29124 -0.029063948 -0.0077239438 -0.11162709 0.032159192 -491.29124 0 260700 -491.29124 -491.29124 0.0034039568 0.00011714417 0.0098541895 0.00024053683 -491.29124 0 260800 -491.29124 -491.29124 -3.9479873e-06 0.00027713955 -0.00063119863 0.00034221512 -491.29124 0 260900 -491.29124 -491.29124 -1.6335699e-07 1.4602646e-07 7.4177447e-08 -7.1027486e-07 -491.29124 0 261000 -491.29124 -491.29124 -9.6878769e-08 -4.7182952e-08 -1.5972894e-07 -8.3724413e-08 -491.29124 0 261053 -491.29124 -491.29124 1.7921564e-09 1.9130555e-09 1.9756841e-09 1.4877296e-09 -491.29124 0 Loop time of 30.517 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 = -491.289025627 -491.291240266 -491.291240266 Force two-norm initial, final = 1.15309 4.28901e-12 Force max component initial, final = 0.793992 1.56407e-12 Final line search alpha, max atom move = 1 1.56407e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.773 | 27.773 | 27.773 | 0.0 | 91.01 Neigh | 0.48222 | 0.48222 | 0.48222 | 0.0 | 1.58 Comm | 0.47604 | 0.47604 | 0.47604 | 0.0 | 1.56 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.0020518 | 0.0020518 | 0.0020518 | 0.0 | 0.01 Other | | 1.784 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 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 : 261053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261053 -491.19539 -491.19539 207.35158 -768.26224 430.43081 959.88616 -491.19539 0 261100 -491.19728 -491.19728 -8.437871 -19.8891 25.525102 -30.949616 -491.19728 0 261200 -491.19734 -491.19734 4.7480482 16.587162 -5.4374687 3.0944514 -491.19734 0 261300 -491.19735 -491.19735 -0.34525434 -2.9723112 3.293352 -1.3568038 -491.19735 0 261400 -491.19735 -491.19735 -0.026280252 -0.054154195 0.038660079 -0.06334664 -491.19735 0 261500 -491.19735 -491.19735 -0.00047631785 -0.00038919902 -0.00050791932 -0.0005318352 -491.19735 0 261600 -491.19735 -491.19735 -6.9879692e-08 1.5534404e-08 -1.1247355e-07 -1.1269993e-07 -491.19735 0 261641 -491.19735 -491.19735 1.9210076e-07 6.9156145e-07 -3.9959655e-07 2.8433738e-07 -491.19735 0 Loop time of 20.6452 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.195394587 -491.197346529 -491.197346529 Force two-norm initial, final = 1.06243 7.69071e-10 Force max component initial, final = 0.76005 5.47803e-10 Final line search alpha, max atom move = 1 5.47803e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.276 | 18.276 | 18.276 | 0.0 | 88.53 Neigh | 0.99051 | 0.99051 | 0.99051 | 0.0 | 4.80 Comm | 0.45791 | 0.45791 | 0.45791 | 0.0 | 2.22 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.11 Other | | 0.8983 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261641 -491.11539 -491.11539 174.72562 -638.3662 341.99796 820.54511 -491.11539 0 261700 -491.11678 -491.11678 0.63600971 6.3231522 -34.217036 29.801913 -491.11678 0 261800 -491.11681 -491.11681 -0.39693941 -0.79353815 -0.63654311 0.23926304 -491.11681 0 261900 -491.11681 -491.11681 -2.2029491e-07 -0.0015454418 0.00043686219 0.0011079187 -491.11681 0 262000 -491.11681 -491.11681 -0.00019101176 0.0037703988 0.0036368818 -0.0079803158 -491.11681 0 262100 -491.11681 -491.11681 2.4155089e-08 1.8137384e-08 -5.4028444e-08 1.0835633e-07 -491.11681 0 262200 -491.11681 -491.11681 2.1132366e-08 3.4088406e-09 -1.5566712e-08 7.5554971e-08 -491.11681 0 262264 -491.11681 -491.11681 5.4468011e-09 -1.1305504e-08 -3.9253372e-10 2.8038441e-08 -491.11681 0 Loop time of 21.2673 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 = -491.115393943 -491.116810739 -491.116810739 Force two-norm initial, final = 0.893727 3.05619e-11 Force max component initial, final = 0.649799 2.2202e-11 Final line search alpha, max atom move = 1 2.2202e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.044 | 19.044 | 19.044 | 0.0 | 89.55 Neigh | 0.61742 | 0.61742 | 0.61742 | 0.0 | 2.90 Comm | 0.35388 | 0.35388 | 0.35388 | 0.0 | 1.66 Output | 0.020753 | 0.020753 | 0.020753 | 0.0 | 0.10 Modify | 0.021812 | 0.021812 | 0.021812 | 0.0 | 0.10 Other | | 1.209 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262264 -491.05456 -491.05456 131.17977 -476.50921 244.33524 625.7133 -491.05456 0 262300 -491.05533 -491.05533 -48.664135 -3.4432948 -100.05245 -42.49666 -491.05533 0 262400 -491.05538 -491.05538 1.7592332 -1.416973 -0.24471714 6.9393898 -491.05538 0 262500 -491.05538 -491.05538 1.9154582 2.4398711 1.3172926 1.9892111 -491.05538 0 262600 -491.05538 -491.05538 0.058269739 0.062451126 0.11013576 0.0022223346 -491.05538 0 262700 -491.05538 -491.05538 0.00080788248 -0.0026593973 0.0044063512 0.00067669353 -491.05538 0 262800 -491.05538 -491.05538 0.00041357249 0.0012172626 0.00096969527 -0.00094624037 -491.05538 0 262900 -491.05538 -491.05538 1.5472878e-07 1.7176586e-06 6.2711793e-07 -1.8805902e-06 -491.05538 0 263000 -491.05538 -491.05538 3.9989021e-07 -6.0350466e-07 9.054885e-07 8.9768679e-07 -491.05538 0 263045 -491.05538 -491.05538 5.6466947e-08 5.5042411e-08 -8.3095692e-09 1.22668e-07 -491.05538 0 Loop time of 26.5675 on 1 procs for 781 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.054555929 -491.055377265 -491.055377265 Force two-norm initial, final = 0.67314 1.11276e-10 Force max component initial, final = 0.495563 9.71462e-11 Final line search alpha, max atom move = 1 9.71462e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.258 | 24.258 | 24.258 | 0.0 | 91.31 Neigh | 0.57768 | 0.57768 | 0.57768 | 0.0 | 2.17 Comm | 0.58236 | 0.58236 | 0.58236 | 0.0 | 2.19 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.01 Other | | 1.147 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 263045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263045 -491.01662 -491.01662 82.873602 -290.80431 150.11885 389.30626 -491.01662 0 263100 -491.01693 -491.01693 1.6094908 4.2402246 0.057631832 0.53061612 -491.01693 0 263200 -491.01694 -491.01694 -0.087306634 -1.5310512 1.119145 0.14998621 -491.01694 0 263300 -491.01694 -491.01694 -0.049443455 0.24261332 -0.21577167 -0.17517202 -491.01694 0 263400 -491.01694 -491.01694 0.00014226424 0.0012868515 0.00051360298 -0.0013736618 -491.01694 0 263500 -491.01694 -491.01694 0.0001106751 0.00026448932 0.00025619186 -0.00018865586 -491.01694 0 263600 -491.01694 -491.01694 -3.4616442e-08 -1.1053283e-07 -7.996805e-09 1.4680314e-08 -491.01694 0 263667 -491.01694 -491.01694 4.7751929e-09 1.1700362e-08 -2.1191091e-08 2.3816308e-08 -491.01694 0 Loop time of 20.9215 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.016616517 -491.016940913 -491.016940913 Force two-norm initial, final = 0.416244 2.97718e-11 Force max component initial, final = 0.308355 1.88633e-11 Final line search alpha, max atom move = 1 1.88633e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.158 | 19.158 | 19.158 | 0.0 | 91.57 Neigh | 0.2301 | 0.2301 | 0.2301 | 0.0 | 1.10 Comm | 0.47205 | 0.47205 | 0.47205 | 0.0 | 2.26 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.10 Other | | 1.039 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 263667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263667 -491.00368 -491.00368 29.390159 -97.69868 51.079221 134.78993 -491.00368 0 263700 -491.00372 -491.00372 -1.5975851 -1.9564355 -1.394451 -1.4418687 -491.00372 0 263800 -491.00373 -491.00373 0.36685923 3.1467158 -0.43211521 -1.6140229 -491.00373 0 263900 -491.00373 -491.00373 0.23213546 0.77747705 -0.051526873 -0.029543796 -491.00373 0 264000 -491.00373 -491.00373 0.18476844 -0.19999148 -0.61871888 1.3730157 -491.00373 0 264100 -491.00373 -491.00373 0.0088974701 -0.043737829 0.014372115 0.056058124 -491.00373 0 264200 -491.00373 -491.00373 0.00022714666 0.0005006897 0.00029162117 -0.0001108709 -491.00373 0 264300 -491.00373 -491.00373 5.938802e-06 1.0649775e-05 3.1673196e-06 3.9993117e-06 -491.00373 0 264400 -491.00373 -491.00373 -9.9967063e-07 -6.9122631e-07 -8.6340317e-07 -1.4443824e-06 -491.00373 0 264425 -491.00373 -491.00373 9.8031006e-08 -8.9646669e-08 1.7496851e-07 2.0877117e-07 -491.00373 0 Loop time of 25.2581 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 = -491.003678867 -491.003726837 -491.003726837 Force two-norm initial, final = 0.143682 2.40971e-10 Force max component initial, final = 0.106768 1.65366e-10 Final line search alpha, max atom move = 1 1.65366e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.694 | 23.694 | 23.694 | 0.0 | 93.81 Neigh | 0.088998 | 0.088998 | 0.088998 | 0.0 | 0.35 Comm | 0.38248 | 0.38248 | 0.38248 | 0.0 | 1.51 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.01 Other | | 1.091 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 264425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264425 -491.01644 -491.01644 -26.375509 98.13878 -49.285817 -127.97949 -491.01644 0 264500 -491.01648 -491.01648 -5.4730864 -5.9451923 -2.4579776 -8.0160895 -491.01648 0 264600 -491.01648 -491.01648 -0.4830376 -0.29459617 -0.56600379 -0.58851283 -491.01648 0 264689 -491.01648 -491.01648 -0.042411563 -0.045043201 -0.045313249 -0.036878238 -491.01648 0 Loop time of 9.00719 on 1 procs for 264 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.016438889 -491.016484305 -491.016484305 Force two-norm initial, final = 0.1392 6.50335e-05 Force max component initial, final = 0.101375 3.58935e-05 Final line search alpha, max atom move = 1 3.58935e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3948 | 8.3948 | 8.3948 | 0.0 | 93.20 Neigh | 0.18177 | 0.18177 | 0.18177 | 0.0 | 2.02 Comm | 0.11121 | 0.11121 | 0.11121 | 0.0 | 1.23 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.01 Other | | 0.3188 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264689 -491.0542 -491.0542 -77.668258 289.21813 -147.27625 -374.94665 -491.0542 0 264700 -491.05445 -491.05445 -8.3244166 -46.719593 22.204201 -0.45785745 -491.05445 0 264800 -491.05451 -491.05451 -8.0105575 -16.84437 -4.536293 -2.6510095 -491.05451 0 264900 -491.05451 -491.05451 1.1649034 1.5737319 0.74847473 1.1725034 -491.05451 0 265000 -491.05451 -491.05451 -0.90647702 -0.26077667 -1.5063417 -0.95231271 -491.05451 0 265100 -491.05451 -491.05451 0.0021220609 0.023640054 -0.010393739 -0.0068801323 -491.05451 0 265200 -491.05451 -491.05451 0.00063954761 -0.0017788883 0.0058657221 -0.002168191 -491.05451 0 265300 -491.05451 -491.05451 2.1670878e-06 1.0958242e-05 3.4542926e-06 -7.911271e-06 -491.05451 0 265400 -491.05451 -491.05451 -4.5143153e-07 -5.6519295e-07 -4.079175e-07 -3.8118414e-07 -491.05451 0 265485 -491.05451 -491.05451 1.8922529e-08 6.1618572e-08 -2.2055999e-08 1.7205013e-08 -491.05451 0 Loop time of 26.9325 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 = -491.054195139 -491.054507959 -491.054507959 Force two-norm initial, final = 0.405875 5.45195e-11 Force max component initial, final = 0.296997 4.88014e-11 Final line search alpha, max atom move = 1 4.88014e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.636 | 24.636 | 24.636 | 0.0 | 91.47 Neigh | 0.46043 | 0.46043 | 0.46043 | 0.0 | 1.71 Comm | 0.62394 | 0.62394 | 0.62394 | 0.0 | 2.32 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 0.01 Other | | 1.21 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 265485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265485 -491.11479 -491.11479 -123.45939 470.87298 -236.98263 -604.26851 -491.11479 0 265500 -491.11545 -491.11545 -39.371607 -98.954363 1.9655561 -21.126013 -491.11545 0 265600 -491.11559 -491.11559 18.281408 16.703069 17.839104 20.302051 -491.11559 0 265700 -491.11559 -491.11559 0.44993783 0.37423913 0.21934639 0.75622797 -491.11559 0 265800 -491.11559 -491.11559 0.00016294769 0.010536831 -0.0019359798 -0.0081120085 -491.11559 0 265900 -491.11559 -491.11559 0.00057027235 0.0017625919 0.002397975 -0.0024497499 -491.11559 0 266000 -491.11559 -491.11559 -1.5575894e-05 -2.9157912e-06 -6.0648905e-06 -3.7747002e-05 -491.11559 0 266079 -491.11559 -491.11559 -3.9615839e-08 -1.4179961e-08 2.2389205e-08 -1.2705676e-07 -491.11559 0 Loop time of 20.2268 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.114793411 -491.11558699 -491.11558699 Force two-norm initial, final = 0.655291 1.8304e-10 Force max component initial, final = 0.47862 1.00644e-10 Final line search alpha, max atom move = 1 1.00644e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.399 | 18.399 | 18.399 | 0.0 | 90.97 Neigh | 0.51522 | 0.51522 | 0.51522 | 0.0 | 2.55 Comm | 0.39138 | 0.39138 | 0.39138 | 0.0 | 1.93 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.01 Other | | 0.9191 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266079 -491.19448 -491.19448 -168.22701 617.92857 -328.39148 -794.21813 -491.19448 0 266100 -491.19566 -491.19566 -28.813175 -18.889804 -10.481219 -57.068503 -491.19566 0 266200 -491.19585 -491.19585 -1.6365234 -1.1001387 7.5965443 -11.405976 -491.19585 0 266300 -491.19585 -491.19585 2.5023074 0.3139674 4.315461 2.8774938 -491.19585 0 266400 -491.19585 -491.19585 0.010120651 0.13840046 -0.075797462 -0.032241043 -491.19585 0 266500 -491.19585 -491.19585 0.001506406 0.016219821 0.013956265 -0.025656868 -491.19585 0 266600 -491.19585 -491.19585 2.0677499e-06 6.8377305e-06 3.966786e-06 -4.6012669e-06 -491.19585 0 266700 -491.19585 -491.19585 -1.5834005e-06 -3.0702948e-06 1.326998e-07 -1.8126065e-06 -491.19585 0 266800 -491.19585 -491.19585 2.7412516e-08 -6.775641e-08 4.4351647e-08 1.0564231e-07 -491.19585 0 266826 -491.19585 -491.19585 4.5476557e-08 2.8690204e-08 7.8562504e-09 9.9883217e-08 -491.19585 0 Loop time of 25.2423 on 1 procs for 747 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.194479273 -491.195853027 -491.195853027 Force two-norm initial, final = 0.864347 8.33143e-11 Force max component initial, final = 0.629023 7.91148e-11 Final line search alpha, max atom move = 1 7.91148e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.25 | 23.25 | 23.25 | 0.0 | 92.11 Neigh | 0.3846 | 0.3846 | 0.3846 | 0.0 | 1.52 Comm | 0.38158 | 0.38158 | 0.38158 | 0.0 | 1.51 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.01 Other | | 1.224 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 266826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266826 -491.28766 -491.28766 -189.47695 751.72832 -406.55405 -913.60511 -491.28766 0 266900 -491.28952 -491.28952 66.337282 70.254167 85.546142 43.211538 -491.28952 0 267000 -491.28954 -491.28954 -2.9164613 -1.1937768 -3.3256231 -4.229984 -491.28954 0 267100 -491.28954 -491.28954 -0.0018547801 -0.0083341705 0.00031964943 0.0024501806 -491.28954 0 267200 -491.28954 -491.28954 0.00068333902 0.00068519151 0.00091031008 0.00045451548 -491.28954 0 267300 -491.28954 -491.28954 -3.2338091e-07 5.0093273e-07 -9.7604157e-07 -4.9503389e-07 -491.28954 0 267359 -491.28954 -491.28954 1.4343352e-08 4.034875e-08 2.2188881e-09 4.6241678e-10 -491.28954 0 Loop time of 18.4317 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.287662595 -491.289539501 -491.289539501 Force two-norm initial, final = 1.02034 3.30252e-11 Force max component initial, final = 0.7235 3.19404e-11 Final line search alpha, max atom move = 1 3.19404e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.432 | 16.432 | 16.432 | 0.0 | 89.15 Neigh | 0.78594 | 0.78594 | 0.78594 | 0.0 | 4.26 Comm | 0.48846 | 0.48846 | 0.48846 | 0.0 | 2.65 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.01 Other | | 0.7235 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267359 -491.38677 -491.38677 -202.79887 834.24283 -477.94906 -964.69038 -491.38677 0 267400 -491.38877 -491.38877 -16.834455 -19.209439 -16.742369 -14.551555 -491.38877 0 267500 -491.38891 -491.38891 -4.4832079 -15.986007 2.7664794 -0.23009592 -491.38891 0 267600 -491.38891 -491.38891 0.0048080496 -0.24114638 0.087476371 0.16809416 -491.38891 0 267700 -491.38891 -491.38891 -0.031223013 0.0075393217 0.004517723 -0.10572608 -491.38891 0 267800 -491.38891 -491.38891 -0.00080032691 -0.0014226154 0.00092765588 -0.0019060212 -491.38891 0 267811 -491.38891 -491.38891 0.0019080037 0.001857928 0.0020128673 0.0018532159 -491.38891 0 Loop time of 15.7693 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 = -491.3867697 -491.388910251 -491.388910251 Force two-norm initial, final = 1.10895 2.62811e-06 Force max component initial, final = 0.763863 1.59394e-06 Final line search alpha, max atom move = 1 1.59394e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.166 | 14.166 | 14.166 | 0.0 | 89.83 Neigh | 0.71132 | 0.71132 | 0.71132 | 0.0 | 4.51 Comm | 0.2717 | 0.2717 | 0.2717 | 0.0 | 1.72 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.01 Other | | 0.6193 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267811 -491.48215 -491.48215 -196.48145 869.3405 -534.30059 -924.48426 -491.48215 0 267900 -491.48413 -491.48413 -91.17264 -13.023615 -144.56151 -115.93279 -491.48413 0 268000 -491.48417 -491.48417 -3.7933748 2.9776969 -7.7920631 -6.5657581 -491.48417 0 268100 -491.48417 -491.48417 -1.442369 0.57208443 -1.1019819 -3.7972094 -491.48417 0 268200 -491.48417 -491.48417 0.014544501 -0.019001022 -0.078630096 0.14126462 -491.48417 0 268300 -491.48417 -491.48417 0.0041307764 0.0036445779 0.0042477343 0.0045000171 -491.48417 0 268400 -491.48417 -491.48417 0.00030074061 0.00057480898 0.00010014631 0.00022726656 -491.48417 0 268500 -491.48417 -491.48417 2.5817478e-05 9.1341997e-05 9.9847784e-07 -1.4888041e-05 -491.48417 0 268600 -491.48417 -491.48417 4.2276783e-08 5.0937131e-08 2.1533408e-08 5.435981e-08 -491.48417 0 268700 -491.48417 -491.48417 8.8266266e-09 2.2816848e-08 1.8347841e-08 -1.468481e-08 -491.48417 0 268717 -491.48417 -491.48417 2.209494e-10 3.1296287e-09 4.5331145e-09 -6.9998951e-09 -491.48417 0 Loop time of 31.0255 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.482148825 -491.484174136 -491.484174136 Force two-norm initial, final = 1.11796 1.02805e-11 Force max component initial, final = 0.731935 5.54266e-12 Final line search alpha, max atom move = 1 5.54266e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.186 | 28.186 | 28.186 | 0.0 | 90.85 Neigh | 0.75506 | 0.75506 | 0.75506 | 0.0 | 2.43 Comm | 0.65287 | 0.65287 | 0.65287 | 0.0 | 2.10 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0020845 | 0.0020845 | 0.0020845 | 0.0 | 0.01 Other | | 1.429 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268717 -491.56246 -491.56246 -160.48127 858.94729 -572.70223 -767.68888 -491.56246 0 268800 -491.56395 -491.56395 37.661905 3.3196253 59.697902 49.968187 -491.56395 0 268900 -491.56396 -491.56396 2.308698 4.2723561 -5.2175623 7.8713003 -491.56396 0 269000 -491.56396 -491.56396 0.10565547 0.22836869 -0.11574046 0.20433818 -491.56396 0 269100 -491.56396 -491.56396 -0.064808562 -0.061150119 -0.074413404 -0.058862162 -491.56396 0 269200 -491.56396 -491.56396 2.3058281e-05 6.0144125e-06 4.0389296e-05 2.2771133e-05 -491.56396 0 269300 -491.56396 -491.56396 -6.8425706e-08 -7.4129488e-08 -5.1619475e-08 -7.9528155e-08 -491.56396 0 269323 -491.56396 -491.56396 -3.9169202e-09 6.8767971e-09 -1.014803e-08 -8.4795281e-09 -491.56396 0 Loop time of 20.8516 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.562459455 -491.563957534 -491.563957534 Force two-norm initial, final = 1.03961 1.41547e-11 Force max component initial, final = 0.679968 8.03468e-12 Final line search alpha, max atom move = 1 8.03468e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.514 | 18.514 | 18.514 | 0.0 | 88.79 Neigh | 0.64645 | 0.64645 | 0.64645 | 0.0 | 3.10 Comm | 0.50442 | 0.50442 | 0.50442 | 0.0 | 2.42 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.017753 | 0.017753 | 0.017753 | 0.0 | 0.09 Other | | 1.169 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 269323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269323 -491.61558 -491.61558 -106.98645 774.49456 -584.57319 -510.88072 -491.61558 0 269400 -491.61632 -491.61632 -11.469408 -39.538241 -16.469942 21.599958 -491.61632 0 269500 -491.61633 -491.61633 -0.36153063 1.0735679 -1.4364724 -0.7216874 -491.61633 0 269600 -491.61634 -491.61634 -0.33746551 0.04693871 -1.0337617 -0.025573595 -491.61634 0 269700 -491.61634 -491.61634 -0.44699423 -0.60687374 -0.68858472 -0.045524218 -491.61634 0 269800 -491.61634 -491.61634 -0.0031009906 -0.0038230247 -0.0058246268 0.00034467973 -491.61634 0 269900 -491.61634 -491.61634 -0.0026679774 -0.0018892307 -0.0037595862 -0.0023551152 -491.61634 0 270000 -491.61634 -491.61634 -1.2592533e-05 -7.7164148e-06 -2.458823e-06 -2.7602362e-05 -491.61634 0 270100 -491.61634 -491.61634 2.6229966e-08 2.002317e-08 2.4569997e-08 3.4096731e-08 -491.61634 0 270126 -491.61634 -491.61634 8.8415795e-09 1.4572469e-08 2.8111952e-09 9.141074e-09 -491.61634 0 Loop time of 27.8 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.615575738 -491.616335293 -491.616335293 Force two-norm initial, final = 0.879257 1.6538e-11 Force max component initial, final = 0.613054 1.15304e-11 Final line search alpha, max atom move = 1 1.15304e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.904 | 24.904 | 24.904 | 0.0 | 89.58 Neigh | 1.0701 | 1.0701 | 1.0701 | 0.0 | 3.85 Comm | 0.54059 | 0.54059 | 0.54059 | 0.0 | 1.94 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.01 Other | | 1.283 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270126 -491.63038 -491.63038 -27.829092 630.93672 -573.95705 -140.46694 -491.63038 0 270200 -491.63057 -491.63057 5.3306771 8.426978 2.6469885 4.9180649 -491.63057 0 270300 -491.63058 -491.63058 2.4016967 3.1279545 0.70170014 3.3754353 -491.63058 0 270400 -491.63058 -491.63058 0.80320722 1.3331412 0.17979772 0.89668277 -491.63058 0 270500 -491.63058 -491.63058 -0.42636022 -0.042310419 -0.59437241 -0.64239784 -491.63058 0 270600 -491.63058 -491.63058 0.049442013 0.071548241 0.051267293 0.025510505 -491.63058 0 270700 -491.63058 -491.63058 -0.00032712391 -0.012554724 -0.011654243 0.023227595 -491.63058 0 270800 -491.63058 -491.63058 -0.005423273 -0.0037587348 -0.0021782088 -0.010332875 -491.63058 0 270900 -491.63058 -491.63058 1.0746154e-05 -8.0622504e-05 9.9700892e-05 1.3160075e-05 -491.63058 0 271000 -491.63058 -491.63058 -6.7370018e-08 -4.3713792e-08 -6.5178486e-08 -9.3217775e-08 -491.63058 0 271069 -491.63058 -491.63058 -1.1862418e-09 1.0157153e-10 -2.3272764e-09 -1.3330205e-09 -491.63058 0 Loop time of 31.5918 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.63037939 -491.630576666 -491.630576666 Force two-norm initial, final = 0.686028 4.1448e-12 Force max component initial, final = 0.499389 1.84246e-12 Final line search alpha, max atom move = 1 1.84246e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.184 | 29.184 | 29.184 | 0.0 | 92.38 Neigh | 0.27467 | 0.27467 | 0.27467 | 0.0 | 0.87 Comm | 0.68234 | 0.68234 | 0.68234 | 0.0 | 2.16 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0021563 | 0.0021563 | 0.0021563 | 0.0 | 0.01 Other | | 1.448 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271069 -491.59894 -491.59894 65.877384 430.25416 -532.78939 300.16738 -491.59894 0 271100 -491.59922 -491.59922 -12.468592 -18.22391 -11.912026 -7.2698391 -491.59922 0 271200 -491.59925 -491.59925 0.44409413 0.72128543 -0.49469058 1.1056876 -491.59925 0 271300 -491.59925 -491.59925 -1.1656319 -2.0877119 -0.7530734 -0.65611037 -491.59925 0 271400 -491.59925 -491.59925 -0.51481304 -0.24085836 -0.24220603 -1.0613747 -491.59925 0 271500 -491.59925 -491.59925 -0.14969272 -0.2101343 -0.22750572 -0.011438132 -491.59925 0 271600 -491.59925 -491.59925 -0.0001149585 0.00013016567 0.00014788951 -0.00062293068 -491.59925 0 Loop time of 18.1877 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.598940563 -491.599247387 -491.599247387 Force two-norm initial, final = 0.598565 7.25819e-07 Force max component initial, final = 0.421698 4.93025e-07 Final line search alpha, max atom move = 1 4.93025e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.565 | 16.565 | 16.565 | 0.0 | 91.08 Neigh | 0.42627 | 0.42627 | 0.42627 | 0.0 | 2.34 Comm | 0.35507 | 0.35507 | 0.35507 | 0.0 | 1.95 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.01 Other | | 0.84 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 271600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271600 -491.51859 -491.51859 166.46897 194.99974 -475.90957 780.31673 -491.51859 0 271700 -491.51997 -491.51997 -17.132992 -32.333069 0.46127025 -19.527178 -491.51997 0 271800 -491.51997 -491.51997 1.6365875 4.1420764 -2.7278313 3.4955173 -491.51997 0 271900 -491.51997 -491.51997 1.0909408 1.5175296 0.13015777 1.6251349 -491.51997 0 272000 -491.51997 -491.51997 0.1736083 0.16095794 0.15347139 0.20639558 -491.51997 0 272035 -491.51997 -491.51997 -0.0022272893 -0.015591333 0.0017712986 0.0071381668 -491.51997 0 Loop time of 15.1062 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 = energy tolerance Energy initial, next-to-last, final = -491.518591243 -491.519972201 -491.519972201 Force two-norm initial, final = 0.770408 2.0646e-05 Force max component initial, final = 0.617637 1.23414e-05 Final line search alpha, max atom move = 1 1.23414e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.57 | 13.57 | 13.57 | 0.0 | 89.83 Neigh | 0.48409 | 0.48409 | 0.48409 | 0.0 | 3.20 Comm | 0.19131 | 0.19131 | 0.19131 | 0.0 | 1.27 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.01 Other | | 0.8591 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 272035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272035 -491.3929 -491.3929 260.87321 -58.156855 -398.19142 1238.9679 -491.3929 0 272100 -491.39611 -491.39611 71.537555 18.78167 81.254614 114.57638 -491.39611 0 272200 -491.39618 -491.39618 0.49692478 0.83763613 0.05596509 0.59717312 -491.39618 0 272300 -491.39618 -491.39618 0.16242138 -0.040165835 -0.15378911 0.68121908 -491.39618 0 272400 -491.39618 -491.39618 0.15528808 0.16195869 0.16689025 0.13701531 -491.39618 0 272410 -491.39618 -491.39618 0.012395018 -0.15204594 0.16297017 0.026260817 -491.39618 0 Loop time of 13.3706 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 = energy tolerance Energy initial, next-to-last, final = -491.392896635 -491.396180158 -491.396180158 Force two-norm initial, final = 1.08514 0.000188875 Force max component initial, final = 0.980762 0.000129039 Final line search alpha, max atom move = 1 0.000129039 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.825 | 11.825 | 11.825 | 0.0 | 88.44 Neigh | 0.75497 | 0.75497 | 0.75497 | 0.0 | 5.65 Comm | 0.2286 | 0.2286 | 0.2286 | 0.0 | 1.71 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.01 Other | | 0.5611 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272410 -491.23069 -491.23069 344.61348 -287.78606 -317.57056 1639.197 -491.23069 0 272500 -491.23617 -491.23617 14.224656 5.1445149 18.320817 19.208637 -491.23617 0 272600 -491.2362 -491.2362 0.80487581 -2.2967049 2.6653771 2.0459551 -491.2362 0 272700 -491.2362 -491.2362 0.14505291 0.24745115 0.27868866 -0.090981072 -491.2362 0 272750 -491.2362 -491.2362 0.061450823 0.011219319 -0.084530101 0.25766325 -491.2362 0 Loop time of 12.1843 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.230689211 -491.236196425 -491.236196425 Force two-norm initial, final = 1.41208 0.000222419 Force max component initial, final = 1.29778 0.000203955 Final line search alpha, max atom move = 1 0.000203955 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.486 | 10.486 | 10.486 | 0.0 | 86.06 Neigh | 1.056 | 1.056 | 1.056 | 0.0 | 8.67 Comm | 0.16802 | 0.16802 | 0.16802 | 0.0 | 1.38 Output | 0.016514 | 0.016514 | 0.016514 | 0.0 | 0.14 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.01 Other | | 0.4572 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272750 -491.04405 -491.04405 400.45469 -484.52407 -242.13408 1928.0222 -491.04405 0 272800 -491.05111 -491.05111 19.310639 44.051004 31.80106 -17.920148 -491.05111 0 272900 -491.05142 -491.05142 -2.5505006 -1.4575588 -7.1598174 0.96587427 -491.05142 0 273000 -491.05143 -491.05143 2.4625708 3.0034637 2.4626754 1.9215735 -491.05143 0 273100 -491.05143 -491.05143 -1.5049628 -0.9403885 -1.7452008 -1.8292992 -491.05143 0 273200 -491.05143 -491.05143 -0.024112545 0.0091026188 0.022622579 -0.10406283 -491.05143 0 273300 -491.05143 -491.05143 -0.015398354 -0.0012330532 -0.028147916 -0.016814092 -491.05143 0 273400 -491.05143 -491.05143 -2.859249e-05 -2.4936496e-05 -2.9688759e-05 -3.1152214e-05 -491.05143 0 273500 -491.05143 -491.05143 -1.81041e-06 -8.551568e-07 -2.734805e-06 -1.8412683e-06 -491.05143 0 273600 -491.05143 -491.05143 -1.149428e-08 -1.7683848e-08 1.1197006e-08 -2.7995998e-08 -491.05143 0 273614 -491.05143 -491.05143 5.6371782e-09 8.131117e-09 3.1080813e-09 5.6723361e-09 -491.05143 0 Loop time of 29.8374 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.044047152 -491.051426035 -491.051426035 Force two-norm initial, final = 1.6672 1.09154e-11 Force max component initial, final = 1.52675 6.44181e-12 Final line search alpha, max atom move = 1 6.44181e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.512 | 26.512 | 26.512 | 0.0 | 88.85 Neigh | 1.0674 | 1.0674 | 1.0674 | 0.0 | 3.58 Comm | 0.73536 | 0.73536 | 0.73536 | 0.0 | 2.46 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 0.01 Other | | 1.52 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273614 -490.8457 -490.8457 433.35444 -620.99512 -173.61763 2094.6761 -490.8457 0 273700 -490.85404 -490.85404 5.6999514 -31.552654 18.430626 30.221882 -490.85404 0 273800 -490.85414 -490.85414 3.95525 -0.43078216 4.4633439 7.8331882 -490.85414 0 273900 -490.85414 -490.85414 -3.9629271 -4.1028183 -4.2881412 -3.4978218 -490.85414 0 274000 -490.85414 -490.85414 -0.37509471 -0.3764972 -0.10713397 -0.64165294 -490.85414 0 274100 -490.85414 -490.85414 -0.013896154 -0.0095423124 -0.016142038 -0.016004113 -490.85414 0 274200 -490.85414 -490.85414 -0.0068665913 -0.015138375 0.0065672204 -0.012028619 -490.85414 0 274300 -490.85414 -490.85414 -0.00025176636 -0.0003205699 -0.00014829055 -0.00028643863 -490.85414 0 274400 -490.85414 -490.85414 -5.3901613e-08 -4.8146111e-08 -5.6255338e-08 -5.730339e-08 -490.85414 0 274500 -490.85414 -490.85414 4.5832165e-09 -5.6375633e-08 2.6025329e-08 4.4099954e-08 -490.85414 0 274512 -490.85414 -490.85414 4.7921242e-09 -9.5245109e-09 1.4638463e-08 9.2624206e-09 -490.85414 0 Loop time of 30.9117 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.845700203 -490.854140354 -490.854140354 Force two-norm initial, final = 1.82215 1.79796e-11 Force max component initial, final = 1.65913 1.15973e-11 Final line search alpha, max atom move = 1 1.15973e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.779 | 27.779 | 27.779 | 0.0 | 89.87 Neigh | 1.1065 | 1.1065 | 1.1065 | 0.0 | 3.58 Comm | 0.73914 | 0.73914 | 0.73914 | 0.0 | 2.39 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.01 Other | | 1.285 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274512 -490.64723 -490.64723 442.27426 -700.43127 -117.51013 2144.7642 -490.64723 0 274600 -490.6557 -490.6557 5.9852078 -8.06552 -1.8761084 27.897252 -490.6557 0 274700 -490.65579 -490.65579 1.6178617 -1.6344006 0.87884754 5.6091382 -490.65579 0 274800 -490.65579 -490.65579 0.092598353 0.90145327 0.0073332983 -0.63099151 -490.65579 0 274900 -490.65579 -490.65579 1.1217427 1.9796018 0.86494823 0.52067805 -490.65579 0 274947 -490.65579 -490.65579 -0.00023873746 -0.0062047253 0.0057149545 -0.00022644162 -490.65579 0 Loop time of 15.4438 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.647225131 -490.655794171 -490.655794171 Force two-norm initial, final = 1.87561 3.15027e-05 Force max component initial, final = 1.69926 6.70808e-06 Final line search alpha, max atom move = 1 6.70808e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.378 | 13.378 | 13.378 | 0.0 | 86.62 Neigh | 0.97354 | 0.97354 | 0.97354 | 0.0 | 6.30 Comm | 0.29785 | 0.29785 | 0.29785 | 0.0 | 1.93 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.01 Other | | 0.7933 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 85 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274947 -490.45824 -490.45824 427.72886 -725.14012 -72.61714 2080.9438 -490.45824 0 275000 -490.46583 -490.46583 97.274107 453.53487 86.032515 -247.74506 -490.46583 0 275100 -490.46609 -490.46609 0.35698457 -10.668588 5.1998367 6.5397053 -490.46609 0 275200 -490.4661 -490.4661 -0.24777108 0.092137645 0.2571164 -1.0925673 -490.4661 0 275300 -490.4661 -490.4661 0.22567746 -0.51058954 0.2030622 0.98455972 -490.4661 0 275400 -490.4661 -490.4661 -0.10613041 -0.057279964 -0.018051683 -0.24305959 -490.4661 0 275450 -490.4661 -490.4661 -0.0027606382 -0.0023105688 0.0096131596 -0.015584505 -490.4661 0 Loop time of 18.0154 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.458240893 -490.466101191 -490.466101191 Force two-norm initial, final = 1.82827 2.16973e-05 Force max component initial, final = 1.64917 1.23488e-05 Final line search alpha, max atom move = 1 1.23488e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.385 | 15.385 | 15.385 | 0.0 | 85.40 Neigh | 1.3803 | 1.3803 | 1.3803 | 0.0 | 7.66 Comm | 0.36557 | 0.36557 | 0.36557 | 0.0 | 2.03 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.017467 | 0.017467 | 0.017467 | 0.0 | 0.10 Other | | 0.8672 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275450 -490.28617 -490.28617 395.30249 -698.13928 -40.225653 1924.2724 -490.28617 0 275500 -490.29248 -490.29248 -16.718517 1.3597303 -25.365149 -26.150133 -490.29248 0 275600 -490.29275 -490.29275 -0.7693689 -9.123491 7.6761145 -0.86073026 -490.29275 0 275700 -490.29275 -490.29275 -1.3643984 0.43201613 -3.5268427 -0.99836858 -490.29275 0 275800 -490.29275 -490.29275 0.19336946 1.9274647 -0.71805424 -0.6293021 -490.29275 0 275900 -490.29275 -490.29275 0.10344987 0.022606555 0.17593635 0.11180672 -490.29275 0 276000 -490.29275 -490.29275 -0.070266494 -0.072539599 -0.018403915 -0.11985597 -490.29275 0 276100 -490.29275 -490.29275 -0.00088837585 0.0018017182 0.0017635076 -0.0062303533 -490.29275 0 276200 -490.29275 -490.29275 2.2502682e-06 -9.5352153e-05 -5.0740556e-05 0.00015284351 -490.29275 0 276300 -490.29275 -490.29275 3.157049e-07 1.3886653e-07 5.3717015e-07 2.7107803e-07 -490.29275 0 276383 -490.29275 -490.29275 -1.8952259e-09 -1.7676071e-09 1.6209045e-09 -5.5389752e-09 -490.29275 0 Loop time of 32.1462 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 = -490.286173919 -490.292754107 -490.292754107 Force two-norm initial, final = 1.69609 6.94595e-12 Force max component initial, final = 1.52544 4.39034e-12 Final line search alpha, max atom move = 1 4.39034e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.008 | 29.008 | 29.008 | 0.0 | 90.24 Neigh | 1.1433 | 1.1433 | 1.1433 | 0.0 | 3.56 Comm | 0.67508 | 0.67508 | 0.67508 | 0.0 | 2.10 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.022572 | 0.022572 | 0.022572 | 0.0 | 0.07 Other | | 1.296 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71126 ave 71126 max 71126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71126 Ave neighs/atom = 613.155 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276383 -490.13653 -490.13653 341.27895 -638.51401 -25.747014 1688.0979 -490.13653 0 276400 -490.14076 -490.14076 -265.64716 -424.22562 -432.63067 59.914796 -490.14076 0 276500 -490.14153 -490.14153 -1.732924 -10.232583 -7.1979664 12.231777 -490.14153 0 276600 -490.14154 -490.14154 -0.11124165 -1.0614643 0.12862328 0.59911603 -490.14154 0 276700 -490.14154 -490.14154 0.10018746 0.19900687 0.15969547 -0.058139957 -490.14154 0 276800 -490.14154 -490.14154 0.00059306886 0.00050236961 0.00066567267 0.0006111643 -490.14154 0 276900 -490.14154 -490.14154 -3.9657256e-07 -1.4031784e-06 7.6691068e-07 -5.5344998e-07 -490.14154 0 277000 -490.14154 -490.14154 1.4039306e-10 -2.159866e-09 3.472399e-09 -8.9135379e-10 -490.14154 0 277014 -490.14154 -490.14154 3.1972556e-09 3.6490407e-09 3.7823511e-09 2.1603749e-09 -490.14154 0 Loop time of 21.7957 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.136531061 -490.141535411 -490.141535411 Force two-norm initial, final = 1.49429 5.48625e-12 Force max component initial, final = 1.33858 2.99972e-12 Final line search alpha, max atom move = 1 2.99972e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.698 | 19.698 | 19.698 | 0.0 | 90.38 Neigh | 0.72243 | 0.72243 | 0.72243 | 0.0 | 3.31 Comm | 0.45883 | 0.45883 | 0.45883 | 0.0 | 2.11 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.01 Other | | 0.9147 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277014 -490.01321 -490.01321 283.12678 -539.68264 -11.131302 1400.1943 -490.01321 0 277100 -490.01661 -490.01661 -10.563042 -5.4519659 -11.661072 -14.576087 -490.01661 0 277200 -490.01663 -490.01663 -2.7195124 -1.4954566 -7.8790754 1.2159947 -490.01663 0 277300 -490.01663 -490.01663 0.1125407 2.0726238 -0.80850638 -0.92649535 -490.01663 0 277400 -490.01663 -490.01663 0.017362778 0.01314849 0.01975924 0.019180602 -490.01663 0 277500 -490.01663 -490.01663 0.00011764872 -0.00049832179 0.00081739546 3.387249e-05 -490.01663 0 277600 -490.01663 -490.01663 4.2327969e-06 6.0844974e-06 1.7089838e-06 4.9049094e-06 -490.01663 0 277700 -490.01663 -490.01663 -2.7743369e-06 8.7751252e-08 -6.2697701e-06 -2.1409918e-06 -490.01663 0 277800 -490.01663 -490.01663 2.5363648e-09 5.4395423e-09 2.471859e-09 -3.0230704e-10 -490.01663 0 277860 -490.01663 -490.01663 -5.8173089e-09 -2.3203329e-08 -4.5775038e-09 1.0328906e-08 -490.01663 0 Loop time of 28.7518 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.013212977 -490.016633414 -490.016633414 Force two-norm initial, final = 1.24186 2.06114e-11 Force max component initial, final = 1.11055 1.841e-11 Final line search alpha, max atom move = 1 1.841e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.211 | 26.211 | 26.211 | 0.0 | 91.16 Neigh | 0.64533 | 0.64533 | 0.64533 | 0.0 | 2.24 Comm | 0.57779 | 0.57779 | 0.57779 | 0.0 | 2.01 Output | 0.020829 | 0.020829 | 0.020829 | 0.0 | 0.07 Modify | 0.0019534 | 0.0019534 | 0.0019534 | 0.0 | 0.01 Other | | 1.295 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 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 : 277860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277860 -489.91891 -489.91891 218.31004 -419.47276 -4.1684006 1078.5713 -489.91891 0 277900 -489.92082 -489.92082 8.3058194 9.0861339 3.1546644 12.67666 -489.92082 0 278000 -489.92092 -489.92092 1.4089958 3.7772665 -5.0181402 5.4678612 -489.92092 0 278100 -489.92092 -489.92092 1.8864858 2.788068 -0.13102533 3.0024148 -489.92092 0 278200 -489.92092 -489.92092 0.15177186 0.9908493 -0.55424938 0.01871565 -489.92092 0 278300 -489.92092 -489.92092 -6.498061e-05 1.8334794e-05 -0.00017257028 -4.070634e-05 -489.92092 0 278400 -489.92092 -489.92092 -8.912175e-07 -9.0101323e-07 -8.163118e-07 -9.5632747e-07 -489.92092 0 278500 -489.92092 -489.92092 -4.0964427e-09 4.6356093e-09 4.100155e-09 -2.1025092e-08 -489.92092 0 278600 -489.92092 -489.92092 -4.2620388e-09 -6.7235758e-09 -7.1789569e-11 -5.9907511e-09 -489.92092 0 278688 -489.92092 -489.92092 -3.4074409e-09 -5.3440389e-09 -8.1348831e-09 3.2565994e-09 -489.92092 0 Loop time of 28.1042 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 = -489.918905696 -489.9209221 -489.9209221 Force two-norm initial, final = 0.957333 8.78477e-12 Force max component initial, final = 0.855635 6.45414e-12 Final line search alpha, max atom move = 1 6.45414e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.649 | 25.649 | 25.649 | 0.0 | 91.26 Neigh | 0.66419 | 0.66419 | 0.66419 | 0.0 | 2.36 Comm | 0.43282 | 0.43282 | 0.43282 | 0.0 | 1.54 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.00 Modify | 0.022354 | 0.022354 | 0.022354 | 0.0 | 0.08 Other | | 1.335 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71014 ave 71014 max 71014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71014 Ave neighs/atom = 612.19 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 : 278688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278688 -489.85533 -489.85533 148.06684 -284.71152 -0.89790214 729.80995 -489.85533 0 278700 -489.85607 -489.85607 16.820488 -53.493989 179.38019 -75.424739 -489.85607 0 278800 -489.85626 -489.85626 -2.0279959 -2.4070516 -2.903244 -0.7736921 -489.85626 0 278900 -489.85626 -489.85626 -2.3010106 -0.15377065 -5.375382 -1.3738792 -489.85626 0 279000 -489.85626 -489.85626 -1.1556454 0.62547139 -1.8979647 -2.1944428 -489.85626 0 279056 -489.85626 -489.85626 -0.01714441 -0.24485382 0.22887836 -0.03545777 -489.85626 0 Loop time of 12.5707 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.855330592 -489.856261182 -489.856261182 Force two-norm initial, final = 0.648078 0.000282124 Force max component initial, final = 0.579053 0.00019431 Final line search alpha, max atom move = 1 0.00019431 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.352 | 11.352 | 11.352 | 0.0 | 90.31 Neigh | 0.4688 | 0.4688 | 0.4688 | 0.0 | 3.73 Comm | 0.19789 | 0.19789 | 0.19789 | 0.0 | 1.57 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.01 Other | | 0.5509 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70974 ave 70974 max 70974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70974 Ave neighs/atom = 611.845 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 : 279056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279056 -489.82354 -489.82354 71.885571 -145.27689 -0.4545466 361.38815 -489.82354 0 279100 -489.82377 -489.82377 -6.8702097 11.937446 -4.3461122 -28.201963 -489.82377 0 279200 -489.82378 -489.82378 1.3251133 -2.4824681 4.1386897 2.3191182 -489.82378 0 279300 -489.82378 -489.82378 -0.21326105 0.2240554 -0.074605586 -0.78923297 -489.82378 0 279400 -489.82378 -489.82378 -0.016670567 -0.015641672 -0.010090338 -0.024279692 -489.82378 0 279500 -489.82378 -489.82378 -9.9238306e-07 3.6385839e-05 -5.5345438e-05 1.598245e-05 -489.82378 0 279559 -489.82378 -489.82378 4.7750362e-07 1.7778495e-07 7.4741101e-07 5.073149e-07 -489.82378 0 Loop time of 16.9257 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.823535833 -489.823782368 -489.823782368 Force two-norm initial, final = 0.323177 8.80089e-10 Force max component initial, final = 0.286768 5.93106e-10 Final line search alpha, max atom move = 1 5.93106e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.415 | 15.415 | 15.415 | 0.0 | 91.08 Neigh | 0.28543 | 0.28543 | 0.28543 | 0.0 | 1.69 Comm | 0.35424 | 0.35424 | 0.35424 | 0.0 | 2.09 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.01 Other | | 0.8692 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279559 -489.82396 -489.82396 0.15180519 2.5716086 -0.9359942 -1.1801988 -489.82396 0 279600 -489.82397 -489.82397 0.33888155 2.2114612 -0.23082097 -0.96399561 -489.82397 0 279700 -489.82398 -489.82398 1.4867126 -1.8733721 3.5898578 2.7436522 -489.82398 0 279800 -489.82398 -489.82398 -0.59531516 -0.31306554 -1.1083649 -0.36451507 -489.82398 0 279900 -489.82398 -489.82398 0.08533816 0.10105337 0.0043421718 0.15061894 -489.82398 0 280000 -489.82398 -489.82398 -0.00014333909 0.0020119042 -0.0029233079 0.0004813864 -489.82398 0 280100 -489.82398 -489.82398 -1.5191308e-07 -1.5170563e-07 5.8696608e-07 -8.9099969e-07 -489.82398 0 280200 -489.82398 -489.82398 -9.3589235e-09 2.7404444e-08 6.3166019e-09 -6.1797817e-08 -489.82398 0 280266 -489.82398 -489.82398 -2.1433559e-08 -4.8836693e-08 -1.0619153e-08 -4.8448315e-09 -489.82398 0 Loop time of 23.4114 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 = energy tolerance Energy initial, next-to-last, final = -489.823957536 -489.823975862 -489.823975862 Force two-norm initial, final = 0.0257114 4.01339e-11 Force max component initial, final = 0.00920838 3.87548e-11 Final line search alpha, max atom move = 1 3.87548e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.662 | 21.662 | 21.662 | 0.0 | 92.53 Neigh | 0.044318 | 0.044318 | 0.044318 | 0.0 | 0.19 Comm | 0.3728 | 0.3728 | 0.3728 | 0.0 | 1.59 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.01 Other | | 1.331 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70970 ave 70970 max 70970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70970 Ave neighs/atom = 611.81 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 : 280266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280266 -489.85659 -489.85659 -72.203562 147.99129 -2.0660236 -362.53596 -489.85659 0 280300 -489.85682 -489.85682 -14.737687 32.006551 -47.05855 -29.161062 -489.85682 0 280400 -489.85684 -489.85684 2.1287331 1.9531867 3.8953873 0.53762524 -489.85684 0 280500 -489.85684 -489.85684 1.3267396 1.6445724 2.5511076 -0.21546134 -489.85684 0 280600 -489.85684 -489.85684 1.2908206 1.3840979 1.631936 0.85642789 -489.85684 0 280700 -489.85684 -489.85684 0.0065430535 -0.1775779 0.18056143 0.016645622 -489.85684 0 280800 -489.85684 -489.85684 1.356334e-05 8.6463503e-05 -0.00010529759 5.9524109e-05 -489.85684 0 280900 -489.85684 -489.85684 2.1493652e-07 1.4239722e-06 -2.757498e-07 -5.0341279e-07 -489.85684 0 280962 -489.85684 -489.85684 -3.4442421e-08 -5.7349899e-08 -2.7841633e-08 -1.8135731e-08 -489.85684 0 Loop time of 23.4102 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 = -489.856590942 -489.856839827 -489.856839827 Force two-norm initial, final = 0.324621 1.16245e-10 Force max component initial, final = 0.287694 4.55063e-11 Final line search alpha, max atom move = 1 4.55063e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.221 | 21.221 | 21.221 | 0.0 | 90.65 Neigh | 0.43725 | 0.43725 | 0.43725 | 0.0 | 1.87 Comm | 0.48465 | 0.48465 | 0.48465 | 0.0 | 2.07 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0016198 | 0.0016198 | 0.0016198 | 0.0 | 0.01 Other | | 1.265 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 Neighbor list builds = 36 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 : 280962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280962 -489.92096 -489.92096 -144.83295 281.94173 -1.00734 -715.43325 -489.92096 0 281000 -489.9218 -489.9218 -23.493696 -2.2193804 -38.715905 -29.545804 -489.9218 0 281100 -489.92188 -489.92188 -1.1596586 0.23565208 -2.5678068 -1.1468212 -489.92188 0 281200 -489.92188 -489.92188 -0.16369677 -0.10468664 -0.87079946 0.48439577 -489.92188 0 281300 -489.92188 -489.92188 0.056513326 0.36401004 0.040699664 -0.23516973 -489.92188 0 281400 -489.92188 -489.92188 -0.00091570795 -0.0039653094 9.5084644e-05 0.0011231009 -489.92188 0 281500 -489.92188 -489.92188 -4.1047049e-06 3.3550662e-05 -2.8987163e-05 -1.6877614e-05 -489.92188 0 281600 -489.92188 -489.92188 -1.1922639e-07 -2.9557391e-07 -1.0779193e-07 4.5686685e-08 -489.92188 0 281700 -489.92188 -489.92188 -1.1482905e-07 7.7406824e-09 -2.0055316e-07 -1.5167467e-07 -489.92188 0 281782 -489.92188 -489.92188 2.4086954e-09 9.8126971e-09 -2.5403099e-08 2.2816489e-08 -489.92188 0 Loop time of 27.8792 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.920961462 -489.921882889 -489.921882889 Force two-norm initial, final = 0.635985 3.23464e-11 Force max component initial, final = 0.567708 2.01563e-11 Final line search alpha, max atom move = 1 2.01563e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.345 | 25.345 | 25.345 | 0.0 | 90.91 Neigh | 0.79013 | 0.79013 | 0.79013 | 0.0 | 2.83 Comm | 0.43694 | 0.43694 | 0.43694 | 0.0 | 1.57 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 0.01 Other | | 1.305 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281782 -490.01598 -490.01598 -210.02524 409.69183 0.71878978 -1040.4863 -490.01598 0 281800 -490.01761 -490.01761 16.165004 77.66545 -168.59805 139.42761 -490.01761 0 281900 -490.01794 -490.01794 -0.51970883 5.9963839 -0.86311105 -6.6923993 -490.01794 0 282000 -490.01795 -490.01795 0.84859698 1.1242618 0.98584914 0.43568 -490.01795 0 282100 -490.01795 -490.01795 0.33782287 0.71816875 -0.037461468 0.33276132 -490.01795 0 282200 -490.01795 -490.01795 -0.12468413 -0.046831429 -0.29696705 -0.030253928 -490.01795 0 282300 -490.01795 -490.01795 -8.533057e-05 0.00098095004 -0.00075473683 -0.00048220492 -490.01795 0 282400 -490.01795 -490.01795 -2.9235543e-05 -2.9699785e-05 -1.1966386e-05 -4.6040457e-05 -490.01795 0 282484 -490.01795 -490.01795 -6.8999228e-07 4.4358125e-07 -1.7672173e-06 -7.4634081e-07 -490.01795 0 Loop time of 24.0814 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.015978593 -490.017951609 -490.017951609 Force two-norm initial, final = 0.924913 1.68187e-09 Force max component initial, final = 0.825553 1.40201e-09 Final line search alpha, max atom move = 1 1.40201e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.731 | 21.731 | 21.731 | 0.0 | 90.24 Neigh | 0.986 | 0.986 | 0.986 | 0.0 | 4.09 Comm | 0.41297 | 0.41297 | 0.41297 | 0.0 | 1.71 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.01 Other | | 0.9494 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282484 -490.13987 -490.13987 -271.70923 515.2882 11.02966 -1341.4455 -490.13987 0 282500 -490.14252 -490.14252 -168.61096 -164.59823 33.347355 -374.58202 -490.14252 0 282600 -490.14316 -490.14316 -15.536807 -20.6316 -47.48956 21.51074 -490.14316 0 282700 -490.14318 -490.14318 7.5669135 4.6275105 13.639345 4.4338846 -490.14318 0 282800 -490.14319 -490.14319 -2.4521669 -1.0407915 0.88590363 -7.2016129 -490.14319 0 282900 -490.14319 -490.14319 0.37561106 1.5861393 -0.39610235 -0.063203755 -490.14319 0 283000 -490.14319 -490.14319 0.19197262 0.050843448 0.20735334 0.31772106 -490.14319 0 283079 -490.14319 -490.14319 -0.087072796 -0.002243816 -0.20444308 -0.054531494 -490.14319 0 Loop time of 21.0719 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 = -490.139874718 -490.143189991 -490.143189991 Force two-norm initial, final = 1.18875 0.000208226 Force max component initial, final = 1.06417 0.000162163 Final line search alpha, max atom move = 1 0.000162163 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.359 | 18.359 | 18.359 | 0.0 | 87.12 Neigh | 1.3371 | 1.3371 | 1.3371 | 0.0 | 6.35 Comm | 0.53485 | 0.53485 | 0.53485 | 0.0 | 2.54 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.10 Other | | 0.8193 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 116 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283079 -490.28987 -490.28987 -326.04265 600.43189 23.366632 -1601.9265 -490.28987 0 283100 -490.29388 -490.29388 93.493091 196.20912 59.411485 24.858669 -490.29388 0 283200 -490.29465 -490.29465 5.6843107 3.3124092 12.475252 1.2652705 -490.29465 0 283300 -490.29468 -490.29468 1.4408277 -0.12556201 2.8661837 1.5818615 -490.29468 0 283400 -490.29468 -490.29468 0.13200562 0.24552898 -0.12655906 0.27704696 -490.29468 0 283500 -490.29468 -490.29468 0.0010383095 0.0034870974 -0.0011030556 0.00073088688 -490.29468 0 283527 -490.29468 -490.29468 -0.00062530043 0.00018807536 -0.0011618109 -0.00090216578 -490.29468 0 Loop time of 15.9681 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 = -490.289865776 -490.294681643 -490.294681643 Force two-norm initial, final = 1.41582 1.17978e-06 Force max component initial, final = 1.27055 9.21326e-07 Final line search alpha, max atom move = 1 9.21326e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.862 | 13.862 | 13.862 | 0.0 | 86.81 Neigh | 0.90285 | 0.90285 | 0.90285 | 0.0 | 5.65 Comm | 0.46737 | 0.46737 | 0.46737 | 0.0 | 2.93 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.01 Other | | 0.7348 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71078 ave 71078 max 71078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71078 Ave neighs/atom = 612.741 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283527 -490.46199 -490.46199 -370.60546 651.09665 43.298116 -1806.2111 -490.46199 0 283600 -490.46805 -490.46805 -25.364909 -85.664064 -32.764964 42.334299 -490.46805 0 283700 -490.46826 -490.46826 3.5976411 -0.2600615 3.488027 7.5649579 -490.46826 0 283800 -490.46827 -490.46827 0.75139603 1.8727845 3.2133359 -2.8319323 -490.46827 0 283900 -490.46827 -490.46827 -0.10074915 -0.099629572 -0.60724844 0.40463055 -490.46827 0 284000 -490.46827 -490.46827 0.22171835 0.95549666 0.072090953 -0.36243257 -490.46827 0 284100 -490.46827 -490.46827 0.00053371744 0.00053125089 0.00085477053 0.00021513089 -490.46827 0 284200 -490.46827 -490.46827 0.0004953099 -6.4900112e-05 9.9123099e-05 0.0014517067 -490.46827 0 284300 -490.46827 -490.46827 -1.2744398e-06 4.8234746e-07 -3.2713896e-06 -1.0342772e-06 -490.46827 0 284400 -490.46827 -490.46827 1.5487231e-09 1.1317182e-08 -5.4816883e-10 -6.1228439e-09 -490.46827 0 284500 -490.46827 -490.46827 1.4326997e-08 1.8484923e-08 2.4595728e-09 2.2036495e-08 -490.46827 0 284517 -490.46827 -490.46827 3.9431778e-09 -3.00462e-10 1.0601159e-08 1.5288367e-09 -490.46827 0 Loop time of 33.939 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.461994134 -490.468266555 -490.468266555 Force two-norm initial, final = 1.59041 1.0858e-11 Force max component initial, final = 1.43223 8.40457e-12 Final line search alpha, max atom move = 1 8.40457e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.358 | 30.358 | 30.358 | 0.0 | 89.45 Neigh | 1.185 | 1.185 | 1.185 | 0.0 | 3.49 Comm | 0.57803 | 0.57803 | 0.57803 | 0.0 | 1.70 Output | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.00 Modify | 0.0022879 | 0.0022879 | 0.0022879 | 0.0 | 0.01 Other | | 1.815 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284517 -490.65072 -490.65072 -401.85747 668.76972 70.883332 -1945.2255 -490.65072 0 284600 -490.65799 -490.65799 -24.43394 -47.158918 36.777927 -62.920829 -490.65799 0 284700 -490.65818 -490.65818 -6.985778 -8.6511572 6.6749313 -18.981108 -490.65818 0 284800 -490.65818 -490.65818 -1.7350885 -4.3181329 2.4884 -3.3755326 -490.65818 0 284900 -490.65818 -490.65818 -1.6010005 -2.278986 -0.37490009 -2.1491154 -490.65818 0 285000 -490.65818 -490.65818 -0.083522719 -0.052454572 -0.24243237 0.044318786 -490.65818 0 285063 -490.65818 -490.65818 -0.0009895153 -0.0042253331 -0.0058272583 0.0070840456 -490.65818 0 Loop time of 19.2784 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.650719321 -490.658179483 -490.658179483 Force two-norm initial, final = 1.70582 1.67652e-05 Force max component initial, final = 1.54205 5.61671e-06 Final line search alpha, max atom move = 1 5.61671e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.936 | 16.936 | 16.936 | 0.0 | 87.85 Neigh | 1.0649 | 1.0649 | 1.0649 | 0.0 | 5.52 Comm | 0.5892 | 0.5892 | 0.5892 | 0.0 | 3.06 Output | 0.020671 | 0.020671 | 0.020671 | 0.0 | 0.11 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.01 Other | | 0.6661 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 104 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285063 -490.84861 -490.84861 -411.52902 648.03502 112.41776 -1995.0398 -490.84861 0 285100 -490.85588 -490.85588 79.720872 32.472613 176.87985 29.810155 -490.85588 0 285200 -490.85669 -490.85669 -20.236088 -28.046697 -22.622319 -10.039249 -490.85669 0 285300 -490.85671 -490.85671 -1.4974731 3.1714707 -1.2646848 -6.3992051 -490.85671 0 285400 -490.85671 -490.85671 1.4771799 0.53262099 0.83021547 3.0687033 -490.85671 0 285500 -490.85671 -490.85671 -0.078254366 0.072590972 -0.010047398 -0.29730667 -490.85671 0 285600 -490.85671 -490.85671 0.0021365709 0.00052463121 -0.0060720994 0.011957181 -490.85671 0 285700 -490.85671 -490.85671 0.00015886892 5.8027449e-05 0.00034136141 7.7217891e-05 -490.85671 0 285800 -490.85671 -490.85671 1.9745069e-06 1.1163808e-05 -5.7539153e-06 5.1362772e-07 -490.85671 0 285892 -490.85671 -490.85671 8.2957839e-09 1.3112137e-08 -2.518891e-09 1.4294105e-08 -490.85671 0 Loop time of 28.837 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 = -490.848612272 -490.856710949 -490.856710949 Force two-norm initial, final = 1.74306 2.12136e-11 Force max component initial, final = 1.58109 1.13304e-11 Final line search alpha, max atom move = 1 1.13304e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.46 | 25.46 | 25.46 | 0.0 | 88.29 Neigh | 1.4361 | 1.4361 | 1.4361 | 0.0 | 4.98 Comm | 0.57592 | 0.57592 | 0.57592 | 0.0 | 2.00 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.01 Other | | 1.363 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 109 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285892 -491.04612 -491.04612 -402.91944 578.58535 163.80706 -1951.1507 -491.04612 0 285900 -491.05144 -491.05144 -52.281713 -183.04612 407.9293 -381.72832 -491.05144 0 286000 -491.05405 -491.05405 28.42478 35.903651 -8.3915161 57.762204 -491.05405 0 286100 -491.05409 -491.05409 -2.3210051 -3.5724197 7.4885521 -10.879148 -491.05409 0 286200 -491.05409 -491.05409 0.61292419 0.70422314 0.76216783 0.37238161 -491.05409 0 286300 -491.05409 -491.05409 0.16128356 0.075711865 -0.10407328 0.51221211 -491.05409 0 286400 -491.05409 -491.05409 0.0012318418 0.0037044076 0.0034984625 -0.0035073447 -491.05409 0 286500 -491.05409 -491.05409 1.5851584e-05 0.0001173847 -6.660839e-05 -3.2215627e-06 -491.05409 0 286600 -491.05409 -491.05409 9.4768991e-08 -1.4289492e-06 -7.6128707e-07 2.4745433e-06 -491.05409 0 286696 -491.05409 -491.05409 -6.200091e-09 -6.022095e-09 -7.0860043e-09 -5.4921736e-09 -491.05409 0 Loop time of 28.2116 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 = -491.046119504 -491.054089266 -491.054089266 Force two-norm initial, final = 1.69631 1.13333e-11 Force max component initial, final = 1.54586 5.61281e-12 Final line search alpha, max atom move = 1 5.61281e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.946 | 24.946 | 24.946 | 0.0 | 88.42 Neigh | 1.4571 | 1.4571 | 1.4571 | 0.0 | 5.17 Comm | 0.7144 | 0.7144 | 0.7144 | 0.0 | 2.53 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 0.01 Other | | 1.092 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286696 -491.23183 -491.23183 -376.65743 450.29166 226.35931 -1806.6233 -491.23183 0 286700 -491.23613 -491.23613 607.86277 205.49351 1034.0578 584.03697 -491.23613 0 286800 -491.23875 -491.23875 74.45586 61.910263 24.237978 137.21934 -491.23875 0 286900 -491.23881 -491.23881 5.5331414 9.595868 5.6241286 1.3794275 -491.23881 0 287000 -491.23881 -491.23881 -1.1637077 0.4258504 3.1666262 -7.0835998 -491.23881 0 287100 -491.23881 -491.23881 -0.23487623 -0.045986618 -0.27150661 -0.38713545 -491.23881 0 287200 -491.23881 -491.23881 -0.021278914 0.069963779 -0.38554215 0.25174163 -491.23881 0 287300 -491.23881 -491.23881 0.068759137 -0.053127727 0.08528341 0.17412173 -491.23881 0 287400 -491.23881 -491.23881 -0.089836206 -0.091563299 -0.078433181 -0.099512138 -491.23881 0 287500 -491.23881 -491.23881 0.00026785762 -0.00028059894 0.00066962367 0.00041454813 -491.23881 0 287600 -491.23881 -491.23881 1.3758199e-05 1.3044375e-05 2.0346473e-05 7.8837501e-06 -491.23881 0 287700 -491.23881 -491.23881 -2.0218549e-08 -8.7350422e-08 1.3372072e-08 1.3322703e-08 -491.23881 0 287757 -491.23881 -491.23881 2.2996876e-09 2.546904e-10 3.6102875e-09 3.0340849e-09 -491.23881 0 Loop time of 37.232 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 = -491.231826767 -491.238812985 -491.238812985 Force two-norm initial, final = 1.56021 8.26601e-12 Force max component initial, final = 1.43097 2.8589e-12 Final line search alpha, max atom move = 1 2.8589e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.677 | 32.677 | 32.677 | 0.0 | 87.77 Neigh | 1.9354 | 1.9354 | 1.9354 | 0.0 | 5.20 Comm | 0.91114 | 0.91114 | 0.91114 | 0.0 | 2.45 Output | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.00 Modify | 0.022934 | 0.022934 | 0.022934 | 0.0 | 0.06 Other | | 1.685 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 179 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287757 -491.39336 -491.39336 -325.32396 268.58447 300.84807 -1545.4044 -491.39336 0 287800 -491.3983 -491.3983 -42.515913 -36.073646 -27.044768 -64.429325 -491.3983 0 287900 -491.39858 -491.39858 -3.4677434 4.8036605 -15.014801 -0.1920894 -491.39858 0 288000 -491.3986 -491.3986 -1.0440498 2.4028098 1.2970785 -6.8320378 -491.3986 0 288100 -491.3986 -491.3986 0.091404227 1.5978483 -2.0277616 0.70412604 -491.3986 0 288200 -491.3986 -491.3986 -0.026980108 -0.081258592 -0.054008814 0.05432708 -491.3986 0 288300 -491.3986 -491.3986 0.0012674873 0.01211899 -0.0071011754 -0.0012153527 -491.3986 0 288400 -491.3986 -491.3986 0.00018621348 0.00054425058 -0.0011395435 0.0011539334 -491.3986 0 288500 -491.3986 -491.3986 -1.3868398e-06 -3.1156152e-06 -3.0295853e-06 1.9846811e-06 -491.3986 0 288600 -491.3986 -491.3986 -6.4314095e-08 -2.6418266e-08 -5.362536e-08 -1.1289866e-07 -491.3986 0 288693 -491.3986 -491.3986 2.4331686e-09 1.8038312e-09 3.6610686e-09 1.8346061e-09 -491.3986 0 Loop time of 32.0755 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 = -491.39335565 -491.398596413 -491.398596413 Force two-norm initial, final = 1.33033 5.13517e-12 Force max component initial, final = 1.22376 2.89837e-12 Final line search alpha, max atom move = 1 2.89837e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.906 | 28.906 | 28.906 | 0.0 | 90.12 Neigh | 1.1155 | 1.1155 | 1.1155 | 0.0 | 3.48 Comm | 0.54751 | 0.54751 | 0.54751 | 0.0 | 1.71 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.0021749 | 0.0021749 | 0.0021749 | 0.0 | 0.01 Other | | 1.503 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288693 -491.51891 -491.51891 -252.10252 48.583055 380.36835 -1185.259 -491.51891 0 288700 -491.52095 -491.52095 220.98124 214.56849 98.628775 349.74647 -491.52095 0 288800 -491.52204 -491.52204 3.7829751 12.12683 -6.3188458 5.5409411 -491.52204 0 288900 -491.52206 -491.52206 2.2512804 -1.6915334 4.6584167 3.7869578 -491.52206 0 289000 -491.52206 -491.52206 0.24239132 0.38323376 -0.2561207 0.60006091 -491.52206 0 289100 -491.52206 -491.52206 -0.0056413818 -0.0080227167 -0.01572589 0.0068244612 -491.52206 0 289200 -491.52206 -491.52206 3.0647135e-06 3.6056398e-06 2.557013e-06 3.0314876e-06 -491.52206 0 289300 -491.52206 -491.52206 1.7389548e-08 3.8817352e-08 5.1111528e-08 -3.7760236e-08 -491.52206 0 289400 -491.52206 -491.52206 -6.4126085e-09 -2.0081089e-08 5.1724081e-09 -4.3291451e-09 -491.52206 0 289500 -491.52206 -491.52206 -8.4076792e-10 -6.7292527e-09 6.0757379e-09 -1.868789e-09 -491.52206 0 289549 -491.52206 -491.52206 5.4662592e-10 -6.3675205e-09 6.3213974e-11 7.9441843e-09 -491.52206 0 Loop time of 28.9309 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 = -491.518905073 -491.522055969 -491.522055969 Force two-norm initial, final = 1.03692 8.72129e-12 Force max component initial, final = 0.938383 6.29051e-12 Final line search alpha, max atom move = 1 6.29051e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.374 | 26.374 | 26.374 | 0.0 | 91.16 Neigh | 0.53784 | 0.53784 | 0.53784 | 0.0 | 1.86 Comm | 0.67351 | 0.67351 | 0.67351 | 0.0 | 2.33 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.01 Other | | 1.344 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289549 -491.59955 -491.59955 -162.95043 -195.15264 461.67417 -755.37283 -491.59955 0 289600 -491.60083 -491.60083 6.2114053 -55.542254 -20.916994 95.093464 -491.60083 0 289700 -491.60089 -491.60089 -1.5923863 -0.91634008 -1.672426 -2.1883927 -491.60089 0 289800 -491.60089 -491.60089 -1.9557068 -1.2303354 -3.4848238 -1.1519614 -491.60089 0 289900 -491.60089 -491.60089 -0.464875 -0.58190915 -0.24661742 -0.56609842 -491.60089 0 290000 -491.60089 -491.60089 -0.088949792 0.32703482 -0.39932002 -0.19456417 -491.60089 0 290100 -491.60089 -491.60089 -0.0072377986 -0.0045745016 -0.012670049 -0.0044688447 -491.60089 0 290200 -491.60089 -491.60089 -0.0024703711 -0.0047826634 0.0010299927 -0.0036584426 -491.60089 0 290201 -491.60089 -491.60089 0.00027616372 -0.00055816577 -0.0001540848 0.0015407417 -491.60089 0 Loop time of 22.2266 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 = -491.599554319 -491.600888079 -491.600888079 Force two-norm initial, final = 0.746799 1.91721e-06 Force max component initial, final = 0.597946 1.21977e-06 Final line search alpha, max atom move = 1 1.21977e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.144 | 20.144 | 20.144 | 0.0 | 90.63 Neigh | 0.57615 | 0.57615 | 0.57615 | 0.0 | 2.59 Comm | 0.44651 | 0.44651 | 0.44651 | 0.0 | 2.01 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.042365 | 0.042365 | 0.042365 | 0.0 | 0.19 Other | | 1.017 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290201 -491.63141 -491.63141 -65.616478 -433.32176 528.24332 -291.77099 -491.63141 0 290300 -491.63171 -491.63171 -1.6986299 0.50607023 -5.7338306 0.13187055 -491.63171 0 290400 -491.63171 -491.63171 -1.4253845 0.33430775 -0.12540986 -4.4850513 -491.63171 0 290500 -491.63171 -491.63171 -1.3341669 -3.1238712 -0.052171605 -0.82645802 -491.63171 0 290600 -491.63171 -491.63171 -0.080432814 0.013876464 -0.083870242 -0.17130466 -491.63171 0 290700 -491.63171 -491.63171 0.0040377898 -0.011627421 0.0020967293 0.021644062 -491.63171 0 290800 -491.63171 -491.63171 0.0015318202 0.00043570466 -0.00055214906 0.0047119049 -491.63171 0 290900 -491.63171 -491.63171 -0.00015311805 -0.00041951888 -0.00012818691 8.835165e-05 -491.63171 0 291000 -491.63171 -491.63171 1.8575866e-09 -1.1560447e-08 -5.9047714e-09 2.3037979e-08 -491.63171 0 291057 -491.63171 -491.63171 -2.5928442e-08 -2.9067488e-08 -3.4325212e-08 -1.4392627e-08 -491.63171 0 Loop time of 28.6328 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.631408244 -491.63170706 -491.63170706 Force two-norm initial, final = 0.594392 4.03396e-11 Force max component initial, final = 0.418113 2.71622e-11 Final line search alpha, max atom move = 1 2.71622e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.117 | 26.117 | 26.117 | 0.0 | 91.21 Neigh | 0.41111 | 0.41111 | 0.41111 | 0.0 | 1.44 Comm | 0.57577 | 0.57577 | 0.57577 | 0.0 | 2.01 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.022412 | 0.022412 | 0.022412 | 0.0 | 0.08 Other | | 1.506 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 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 : 291057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291057 -491.61676 -491.61676 27.640175 -641.03649 577.72942 146.2276 -491.61676 0 291100 -491.61696 -491.61696 5.2328667 19.590206 -16.741066 12.84946 -491.61696 0 291200 -491.61696 -491.61696 -1.5032916 -2.6793071 -4.0412636 2.2106961 -491.61696 0 291300 -491.61696 -491.61696 -0.81647042 -4.5374073 3.5275993 -1.4396033 -491.61696 0 291400 -491.61696 -491.61696 -0.032456706 0.044680719 -0.12962448 -0.012426358 -491.61696 0 291500 -491.61696 -491.61696 0.022216284 0.0066900769 0.076535557 -0.016576783 -491.61696 0 291600 -491.61696 -491.61696 0.0032938175 0.011302973 0.0033435866 -0.0047651074 -491.61696 0 291700 -491.61696 -491.61696 -2.1541062e-05 0.00022559692 0.00059847519 -0.00088869529 -491.61696 0 291733 -491.61696 -491.61696 -0.0024493857 -0.00073040734 -0.003434442 -0.0031833077 -491.61696 0 Loop time of 22.697 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.616759077 -491.616962428 -491.616962428 Force two-norm initial, final = 0.694716 3.95668e-06 Force max component initial, final = 0.507371 2.7177e-06 Final line search alpha, max atom move = 1 2.7177e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.977 | 20.977 | 20.977 | 0.0 | 92.42 Neigh | 0.29358 | 0.29358 | 0.29358 | 0.0 | 1.29 Comm | 0.49134 | 0.49134 | 0.49134 | 0.0 | 2.16 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.01 Other | | 0.9334 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291733 -491.56337 -491.56337 109.1039 -798.14561 598.13756 527.31975 -491.56337 0 291800 -491.56414 -491.56414 4.3417104 22.543594 -1.45832 -8.0601431 -491.56414 0 291900 -491.56416 -491.56416 0.1302467 -0.61469641 0.69421258 0.31122392 -491.56416 0 292000 -491.56416 -491.56416 -0.1457295 -0.082067807 -0.26130826 -0.093812442 -491.56416 0 292100 -491.56416 -491.56416 0.49748 0.15500339 0.41439866 0.92303796 -491.56416 0 292200 -491.56416 -491.56416 0.0012019825 0.0042874228 0.0020748983 -0.0027563735 -491.56416 0 292300 -491.56416 -491.56416 0.00010676035 7.5754623e-05 0.00010608826 0.00013843817 -491.56416 0 292306 -491.56416 -491.56416 2.8615048e-05 4.6350731e-05 0.00024769175 -0.00020819734 -491.56416 0 Loop time of 19.4602 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.56337089 -491.564156128 -491.564156128 Force two-norm initial, final = 0.904694 2.62044e-07 Force max component initial, final = 0.631731 1.9601e-07 Final line search alpha, max atom move = 1 1.9601e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.597 | 17.597 | 17.597 | 0.0 | 90.43 Neigh | 0.56392 | 0.56392 | 0.56392 | 0.0 | 2.90 Comm | 0.41716 | 0.41716 | 0.41716 | 0.0 | 2.14 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.001348 | 0.001348 | 0.001348 | 0.0 | 0.01 Other | | 0.8803 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 292306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292306 -491.48492 -491.48492 167.06998 -9.0962192 -259.89759 770.20375 -491.48492 0 292400 -491.48619 -491.48619 4.725816 -0.7257269 -0.12220419 15.025379 -491.48619 0 292500 -491.4862 -491.4862 -0.13841804 -3.3879122 1.9397848 1.0328733 -491.4862 0 292600 -491.4862 -491.4862 0.083768478 0.53551426 -0.411891 0.12768218 -491.4862 0 292700 -491.4862 -491.4862 -0.056951344 -0.063832905 -0.073929336 -0.033091792 -491.4862 0 292800 -491.4862 -491.4862 -5.5057609e-05 0.00025025556 0.00011213441 -0.0005275628 -491.4862 0 292900 -491.4862 -491.4862 -9.0275271e-07 4.0081757e-06 -4.9543914e-06 -1.7620425e-06 -491.4862 0 293000 -491.4862 -491.4862 1.0138014e-07 2.6711151e-08 1.6713993e-07 1.1028934e-07 -491.4862 0 293004 -491.4862 -491.4862 2.1762917e-08 -2.2696525e-08 1.1393173e-07 -2.5946458e-08 -491.4862 0 Loop time of 23.8027 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 = -491.484919422 -491.486200996 -491.486200996 Force two-norm initial, final = 0.676468 9.58894e-11 Force max component initial, final = 0.609653 9.01999e-11 Final line search alpha, max atom move = 1 9.01999e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.564 | 21.564 | 21.564 | 0.0 | 90.60 Neigh | 0.50248 | 0.50248 | 0.50248 | 0.0 | 2.11 Comm | 0.5265 | 0.5265 | 0.5265 | 0.0 | 2.21 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0016556 | 0.0016556 | 0.0016556 | 0.0 | 0.01 Other | | 1.207 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293004 -491.39069 -491.39069 191.66058 -871.9763 514.8999 932.05814 -491.39069 0 293100 -491.3927 -491.3927 7.9143567 -2.1497216 35.815003 -9.9222118 -491.3927 0 293200 -491.39272 -491.39272 -1.90362 -1.3918325 4.2911025 -8.6101301 -491.39272 0 293300 -491.39272 -491.39272 -2.1289193 -2.6219544 -2.6258994 -1.138904 -491.39272 0 293400 -491.39272 -491.39272 0.093804659 0.015560316 0.18869614 0.077157517 -491.39272 0 293500 -491.39272 -491.39272 -0.014158926 -0.020984376 -0.0096154078 -0.011876995 -491.39272 0 293573 -491.39272 -491.39272 0.001579798 0.0028748602 -0.001732013 0.0035965469 -491.39272 0 Loop time of 19.6181 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 = -491.390693824 -491.392717226 -491.392717226 Force two-norm initial, final = 1.11882 3.94661e-06 Force max component initial, final = 0.737839 2.84676e-06 Final line search alpha, max atom move = 1 2.84676e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.681 | 17.681 | 17.681 | 0.0 | 90.13 Neigh | 0.65563 | 0.65563 | 0.65563 | 0.0 | 3.34 Comm | 0.50065 | 0.50065 | 0.50065 | 0.0 | 2.55 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.021706 | 0.021706 | 0.021706 | 0.0 | 0.11 Other | | 0.7584 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293573 -491.28422 -491.28422 222.8812 -887.65849 486.81026 1069.4918 -491.28422 0 293600 -491.28655 -491.28655 17.597599 19.138298 15.958373 17.696125 -491.28655 0 293700 -491.28674 -491.28674 -5.9321665 -7.4979562 -3.2010286 -7.0975146 -491.28674 0 293800 -491.28674 -491.28674 -0.24397842 -1.3634404 -3.1453678 3.776873 -491.28674 0 293900 -491.28674 -491.28674 0.37275876 0.18142511 0.13919468 0.7976565 -491.28674 0 294000 -491.28674 -491.28674 -0.063514485 -0.053805592 -0.079033691 -0.05770417 -491.28674 0 294100 -491.28674 -491.28674 -0.00023784399 -0.0018358273 -0.0003580712 0.0014803666 -491.28674 0 294200 -491.28674 -491.28674 0.0011623141 0.001825408 0.0004527253 0.0012088089 -491.28674 0 294300 -491.28674 -491.28674 0.00013324692 -0.00010050336 0.00059871914 -9.8475022e-05 -491.28674 0 294400 -491.28674 -491.28674 1.8404529e-10 3.2784849e-10 -1.7254376e-09 1.949725e-09 -491.28674 0 294449 -491.28674 -491.28674 6.0456717e-10 -3.8970656e-10 2.2478468e-09 -4.4438708e-11 -491.28674 0 Loop time of 29.9794 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 = energy tolerance Energy initial, next-to-last, final = -491.284216553 -491.286740899 -491.286740899 Force two-norm initial, final = 1.20116 3.43765e-12 Force max component initial, final = 0.846731 1.77953e-12 Final line search alpha, max atom move = 1 1.77953e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.068 | 27.068 | 27.068 | 0.0 | 90.29 Neigh | 0.89987 | 0.89987 | 0.89987 | 0.0 | 3.00 Comm | 0.59114 | 0.59114 | 0.59114 | 0.0 | 1.97 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.08 Other | | 1.397 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294449 -491.1768 -491.1768 231.6485 -841.83235 439.13091 1097.6469 -491.1768 0 294500 -491.17928 -491.17928 11.954777 78.425036 -14.694161 -27.866544 -491.17928 0 294600 -491.17935 -491.17935 -5.1184335 -9.9461558 -15.63247 10.223325 -491.17935 0 294700 -491.17936 -491.17936 0.071582891 -0.18182826 -0.16370068 0.56027761 -491.17936 0 294800 -491.17936 -491.17936 0.13766485 0.13398583 0.22076897 0.058239735 -491.17936 0 294900 -491.17936 -491.17936 -0.075479014 -0.15326487 -0.035211543 -0.037960633 -491.17936 0 295000 -491.17936 -491.17936 -0.021018796 -0.0050712006 -0.016329107 -0.04165608 -491.17936 0 295100 -491.17936 -491.17936 -0.012604396 -0.015162809 -0.022341309 -0.00030906974 -491.17936 0 295180 -491.17936 -491.17936 0.00038626552 0.0023358055 -0.00079900421 -0.00037800473 -491.17936 0 Loop time of 25.2236 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.17679965 -491.17935538 -491.17935538 Force two-norm initial, final = 1.18593 4.13584e-06 Force max component initial, final = 0.869136 1.85035e-06 Final line search alpha, max atom move = 1 1.85035e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.704 | 22.704 | 22.704 | 0.0 | 90.01 Neigh | 0.69955 | 0.69955 | 0.69955 | 0.0 | 2.77 Comm | 0.54037 | 0.54037 | 0.54037 | 0.0 | 2.14 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.018042 | 0.018042 | 0.018042 | 0.0 | 0.07 Other | | 1.262 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295180 -491.07773 -491.07773 218.23409 -746.463 374.94415 1026.2211 -491.07773 0 295200 -491.07968 -491.07968 154.43939 -4.4330984 189.89649 277.85477 -491.07968 0 295300 -491.0799 -491.0799 -13.9106 -18.196279 -10.569477 -12.966046 -491.0799 0 295400 -491.0799 -491.0799 -0.28568869 0.61555663 -0.1596419 -1.3129808 -491.0799 0 295500 -491.0799 -491.0799 -0.91602646 -1.3966435 -0.39430065 -0.95713527 -491.0799 0 295600 -491.0799 -491.0799 0.07762792 0.10197756 -0.069162915 0.20006911 -491.0799 0 295700 -491.0799 -491.0799 -0.0010610269 -0.0013243278 -0.0010668778 -0.00079187521 -491.0799 0 295800 -491.0799 -491.0799 2.549859e-05 4.7253942e-05 2.6221721e-05 3.0201074e-06 -491.0799 0 295876 -491.0799 -491.0799 -4.8676825e-05 -1.9619597e-05 -8.1955342e-05 -4.4455536e-05 -491.0799 0 Loop time of 23.9006 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.077732419 -491.079904926 -491.079904926 Force two-norm initial, final = 1.08245 7.65597e-08 Force max component initial, final = 0.812694 6.49021e-08 Final line search alpha, max atom move = 1 6.49021e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.775 | 21.775 | 21.775 | 0.0 | 91.11 Neigh | 0.64043 | 0.64043 | 0.64043 | 0.0 | 2.68 Comm | 0.52259 | 0.52259 | 0.52259 | 0.0 | 2.19 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.01 Other | | 0.9604 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295876 -490.9942 -490.9942 180.73113 -617.64973 295.76772 864.0754 -490.9942 0 295900 -490.9956 -490.9956 -18.869547 -43.035209 24.273392 -37.846823 -490.9956 0 296000 -490.99574 -490.99574 -2.7254224 -5.8755378 0.70439422 -3.0051237 -490.99574 0 296100 -490.99574 -490.99574 0.59239333 1.0821182 0.860458 -0.16539616 -490.99574 0 296200 -490.99574 -490.99574 -0.11064175 0.57399735 -0.41209433 -0.49382827 -490.99574 0 296300 -490.99574 -490.99574 -0.0030762155 -0.0077168316 -0.024206496 0.022694681 -490.99574 0 296400 -490.99574 -490.99574 -0.0001110391 0.002728761 0.0002260497 -0.003287928 -490.99574 0 296500 -490.99574 -490.99574 -4.7736501e-05 -4.2304701e-05 -1.9765243e-05 -8.1139558e-05 -490.99574 0 296600 -490.99574 -490.99574 -4.5429341e-09 -8.4113646e-08 -7.1094289e-08 1.4157913e-07 -490.99574 0 296606 -490.99574 -490.99574 -4.8684764e-07 -1.2028736e-07 -8.7099955e-07 -4.6925599e-07 -490.99574 0 Loop time of 24.725 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 = energy tolerance Energy initial, next-to-last, final = -490.994200632 -490.995740857 -490.995740857 Force two-norm initial, final = 0.902866 8.06258e-10 Force max component initial, final = 0.684378 6.89864e-10 Final line search alpha, max atom move = 1 6.89864e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.895 | 22.895 | 22.895 | 0.0 | 92.60 Neigh | 0.34636 | 0.34636 | 0.34636 | 0.0 | 1.40 Comm | 0.4455 | 0.4455 | 0.4455 | 0.0 | 1.80 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 0.01 Other | | 1.036 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 296606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296606 -490.93131 -490.93131 137.63597 -456.83048 214.53396 655.20444 -490.93131 0 296700 -490.93219 -490.93219 7.2727829 13.969235 4.6770547 3.1720593 -490.93219 0 296800 -490.93219 -490.93219 -1.3188244 -1.7124636 -2.3870555 0.14304605 -490.93219 0 296900 -490.93219 -490.93219 -0.13030984 0.27149048 -0.73537314 0.072953143 -490.93219 0 297000 -490.93219 -490.93219 -0.0077722261 -0.030576607 0.0087416585 -0.0014817302 -490.93219 0 297100 -490.93219 -490.93219 -4.5255906e-07 -6.1183108e-07 -9.6478739e-07 2.1894129e-07 -490.93219 0 297200 -490.93219 -490.93219 -8.9972711e-09 -6.4121124e-08 2.4407515e-08 1.2721795e-08 -490.93219 0 297235 -490.93219 -490.93219 -2.2367079e-09 -2.275867e-09 -7.0463298e-09 2.612073e-09 -490.93219 0 Loop time of 21.3426 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 = -490.931312364 -490.93218891 -490.93218891 Force two-norm initial, final = 0.677632 7.9001e-12 Force max component initial, final = 0.519005 5.58163e-12 Final line search alpha, max atom move = 1 5.58163e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.691 | 19.691 | 19.691 | 0.0 | 92.26 Neigh | 0.35319 | 0.35319 | 0.35319 | 0.0 | 1.65 Comm | 0.31665 | 0.31665 | 0.31665 | 0.0 | 1.48 Output | 0.020731 | 0.020731 | 0.020731 | 0.0 | 0.10 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.01 Other | | 0.9599 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297235 -490.89249 -490.89249 85.591368 -277.8975 129.26936 405.40224 -490.89249 0 297300 -490.89282 -490.89282 -5.7475538 -1.4068977 -10.406999 -5.4287644 -490.89282 0 297400 -490.89283 -490.89283 -1.9950839 -2.1986507 1.6603899 -5.4469908 -490.89283 0 297500 -490.89283 -490.89283 -0.1371719 -0.23324015 0.077021958 -0.25529752 -490.89283 0 297600 -490.89283 -490.89283 -0.064030097 0.055425466 -0.2445673 -0.0029484548 -490.89283 0 297682 -490.89283 -490.89283 0.0010741886 -0.047893026 0.064173617 -0.013058025 -490.89283 0 Loop time of 15.2319 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.892486153 -490.892827552 -490.892827552 Force two-norm initial, final = 0.416845 6.52196e-05 Force max component initial, final = 0.321158 5.08385e-05 Final line search alpha, max atom move = 1 5.08385e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.737 | 13.737 | 13.737 | 0.0 | 90.19 Neigh | 0.4167 | 0.4167 | 0.4167 | 0.0 | 2.74 Comm | 0.3164 | 0.3164 | 0.3164 | 0.0 | 2.08 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.01 Other | | 0.7606 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 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 : 297682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297682 -490.87966 -490.87966 30.657771 -87.972445 44.375122 135.57064 -490.87966 0 297700 -490.8797 -490.8797 0.13290647 -0.56066301 -3.6187978 4.5781802 -490.8797 0 297800 -490.87971 -490.87971 -1.4705299 -3.8186853 2.166311 -2.7592155 -490.87971 0 297900 -490.87971 -490.87971 0.23728747 0.14271053 0.41845211 0.15069977 -490.87971 0 298000 -490.87971 -490.87971 0.11138133 -0.25151692 0.25178243 0.33387848 -490.87971 0 298100 -490.87971 -490.87971 -0.033267202 -0.025649271 -0.024368221 -0.049784114 -490.87971 0 298200 -490.87971 -490.87971 -0.0013502537 -0.0015408634 -0.00110205 -0.0014078479 -490.87971 0 298240 -490.87971 -490.87971 0.00014304304 0.00033262011 -0.00016461968 0.00026112868 -490.87971 0 Loop time of 18.6787 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 = -490.879657162 -490.879705549 -490.879705549 Force two-norm initial, final = 0.138867 5.12076e-07 Force max component initial, final = 0.107404 2.63527e-07 Final line search alpha, max atom move = 1 2.63527e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.363 | 17.363 | 17.363 | 0.0 | 92.95 Neigh | 0.21495 | 0.21495 | 0.21495 | 0.0 | 1.15 Comm | 0.31704 | 0.31704 | 0.31704 | 0.0 | 1.70 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.01 Other | | 0.7825 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298240 -490.89344 -490.89344 -28.804956 98.431097 -46.422683 -138.42328 -490.89344 0 298300 -490.89349 -490.89349 -3.776111 7.4316539 -15.85448 -2.9055074 -490.89349 0 298400 -490.89349 -490.89349 1.9925412 1.0450715 1.9723056 2.9602464 -490.89349 0 298500 -490.89349 -490.89349 0.019838802 0.070014658 0.080160291 -0.090658545 -490.89349 0 298600 -490.89349 -490.89349 2.2508806e-05 0.00030958818 -0.00023147295 -1.058882e-05 -490.89349 0 298700 -490.89349 -490.89349 -4.5782967e-08 -3.9912805e-08 2.7774894e-08 -1.2521099e-07 -490.89349 0 298716 -490.89349 -490.89349 2.8875661e-07 1.7191835e-07 5.5697112e-07 1.3738034e-07 -490.89349 0 Loop time of 15.9836 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.893439012 -490.89349034 -490.89349034 Force two-norm initial, final = 0.145687 4.95268e-10 Force max component initial, final = 0.109667 4.41262e-10 Final line search alpha, max atom move = 1 4.41262e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.802 | 14.802 | 14.802 | 0.0 | 92.61 Neigh | 0.095822 | 0.095822 | 0.095822 | 0.0 | 0.60 Comm | 0.3294 | 0.3294 | 0.3294 | 0.0 | 2.06 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.01 Other | | 0.7553 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298716 -490.93315 -490.93315 -81.774253 283.16288 -127.6748 -400.81084 -490.93315 0 298800 -490.93349 -490.93349 -1.016546 -16.493227 10.929951 2.513638 -490.93349 0 298900 -490.9335 -490.9335 2.3203188 5.0303934 2.1298672 -0.19930413 -490.9335 0 299000 -490.9335 -490.9335 -1.2731067 -2.1922084 -1.6120629 -0.015048641 -490.9335 0 299100 -490.9335 -490.9335 -0.1255359 -0.31250944 0.92216977 -0.98626803 -490.9335 0 299200 -490.9335 -490.9335 0.01366341 0.024507991 0.031771381 -0.015289142 -490.9335 0 299300 -490.9335 -490.9335 -0.00011603102 0.00076722119 0.00039685928 -0.0015121735 -490.9335 0 299400 -490.9335 -490.9335 -2.7686213e-05 6.6967896e-05 -9.2242676e-05 -5.7783861e-05 -490.9335 0 299500 -490.9335 -490.9335 1.067298e-07 7.5887527e-08 1.133711e-07 1.3093079e-07 -490.9335 0 299569 -490.9335 -490.9335 -5.2578954e-09 -5.3459072e-09 1.1198557e-08 -2.1626336e-08 -490.9335 0 Loop time of 29.0289 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 = -490.933154554 -490.933501389 -490.933501389 Force two-norm initial, final = 0.415983 3.02547e-11 Force max component initial, final = 0.317538 1.71339e-11 Final line search alpha, max atom move = 1 1.71339e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.496 | 26.496 | 26.496 | 0.0 | 91.27 Neigh | 0.56049 | 0.56049 | 0.56049 | 0.0 | 1.93 Comm | 0.55877 | 0.55877 | 0.55877 | 0.0 | 1.92 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0020032 | 0.0020032 | 0.0020032 | 0.0 | 0.01 Other | | 1.412 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299569 -490.99676 -490.99676 -132.34397 456.56592 -211.93807 -641.65977 -490.99676 0 299600 -490.99754 -490.99754 -61.291371 -106.97621 -43.291962 -33.605944 -490.99754 0 299700 -490.99763 -490.99763 0.67876594 6.4377953 1.253058 -5.6545556 -490.99763 0 299800 -490.99763 -490.99763 -0.21284453 -1.6294589 -0.34677046 1.3376957 -490.99763 0 299900 -490.99764 -490.99764 1.3461577 1.0725395 1.6035343 1.3623993 -490.99764 0 300000 -490.99764 -490.99764 0.011639788 -0.11141814 0.25753238 -0.11119488 -490.99764 0 300100 -490.99764 -490.99764 -0.0084027576 -0.018581339 0.0088789874 -0.015505922 -490.99764 0 300200 -490.99764 -490.99764 -0.00072372448 -0.0055652622 8.5598614e-05 0.0033084902 -490.99764 0 300300 -490.99764 -490.99764 1.5472328e-05 1.3708655e-05 1.4050345e-05 1.8657986e-05 -490.99764 0 300400 -490.99764 -490.99764 -3.5567358e-08 1.563553e-07 -9.6692206e-08 -1.6636517e-07 -490.99764 0 300488 -490.99764 -490.99764 -8.8450037e-10 2.3691884e-10 1.52254e-09 -4.41296e-09 -490.99764 0 Loop time of 32.0308 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.996761978 -490.99763524 -490.99763524 Force two-norm initial, final = 0.668106 4.61717e-12 Force max component initial, final = 0.508321 3.49617e-12 Final line search alpha, max atom move = 1 3.49617e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.132 | 28.132 | 28.132 | 0.0 | 87.83 Neigh | 1.6259 | 1.6259 | 1.6259 | 0.0 | 5.08 Comm | 0.54147 | 0.54147 | 0.54147 | 0.0 | 1.69 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.02257 | 0.02257 | 0.02257 | 0.0 | 0.07 Other | | 1.709 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300488 -491.08075 -491.08075 -174.45954 604.93732 -284.58124 -843.73469 -491.08075 0 300500 -491.08198 -491.08198 3.7399353 -23.119567 -38.429157 72.76853 -491.08198 0 300600 -491.08226 -491.08226 -20.292512 -39.003719 5.5765877 -27.450406 -491.08226 0 300700 -491.08227 -491.08227 -0.12937447 -0.52561027 0.068940949 0.068545919 -491.08227 0 300800 -491.08227 -491.08227 -0.15375389 0.081719482 -0.27951749 -0.26346365 -491.08227 0 300900 -491.08227 -491.08227 0.017818186 -0.012003096 0.048967608 0.016490046 -491.08227 0 301000 -491.08227 -491.08227 4.0340752e-06 -3.0906711e-05 -2.567893e-05 6.8687866e-05 -491.08227 0 301100 -491.08227 -491.08227 6.581017e-08 7.1383245e-08 -1.0724307e-07 2.3329034e-07 -491.08227 0 301200 -491.08227 -491.08227 -3.0977515e-08 1.6650281e-08 -4.7016448e-08 -6.2566378e-08 -491.08227 0 301203 -491.08227 -491.08227 5.3794954e-09 2.135193e-09 6.5778381e-09 7.425455e-09 -491.08227 0 Loop time of 24.5485 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 = -491.080748811 -491.082266226 -491.082266226 Force two-norm initial, final = 0.881315 1.2514e-11 Force max component initial, final = 0.668346 5.88245e-12 Final line search alpha, max atom move = 1 5.88245e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.177 | 22.177 | 22.177 | 0.0 | 90.34 Neigh | 0.69514 | 0.69514 | 0.69514 | 0.0 | 2.83 Comm | 0.58093 | 0.58093 | 0.58093 | 0.0 | 2.37 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.01 Other | | 1.093 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301203 -491.17987 -491.17987 -204.543 729.85056 -357.62663 -985.85292 -491.17987 0 301300 -491.18195 -491.18195 -78.092812 -98.524278 -27.192901 -108.56126 -491.18195 0 301400 -491.18198 -491.18198 1.9955637 4.8032287 0.71003564 0.4734268 -491.18198 0 301500 -491.18198 -491.18198 0.089265171 0.15095599 -0.4019949 0.51883442 -491.18198 0 301600 -491.18198 -491.18198 -0.002067359 -0.023096861 0.033373878 -0.016479093 -491.18198 0 301700 -491.18198 -491.18198 -2.6250847e-05 -2.5520268e-05 -4.4999305e-05 -8.2329687e-06 -491.18198 0 301800 -491.18198 -491.18198 -1.0359973e-06 1.7728743e-06 -1.9648951e-06 -2.9159711e-06 -491.18198 0 301900 -491.18198 -491.18198 -7.9746429e-08 -1.8274075e-07 -2.8752667e-08 -2.7745871e-08 -491.18198 0 302000 -491.18198 -491.18198 1.2588885e-08 1.5009592e-08 1.7290701e-08 5.4663619e-09 -491.18198 0 302091 -491.18198 -491.18198 1.3069505e-08 1.4059432e-08 4.7089286e-09 2.0440154e-08 -491.18198 0 Loop time of 30.4874 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.179869956 -491.181984051 -491.181984051 Force two-norm initial, final = 1.04507 2.01038e-11 Force max component initial, final = 0.780833 1.61912e-11 Final line search alpha, max atom move = 1 1.61912e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.597 | 27.597 | 27.597 | 0.0 | 90.52 Neigh | 0.95859 | 0.95859 | 0.95859 | 0.0 | 3.14 Comm | 0.38502 | 0.38502 | 0.38502 | 0.0 | 1.26 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0020311 | 0.0020311 | 0.0020311 | 0.0 | 0.01 Other | | 1.544 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302091 -491.28693 -491.28693 -222.33303 806.56983 -420.89326 -1052.6757 -491.28693 0 302100 -491.28865 -491.28865 -277.97904 93.848703 -556.3931 -371.39272 -491.28865 0 302200 -491.2894 -491.2894 4.1008243 8.1417461 5.3165164 -1.1557895 -491.2894 0 302300 -491.2894 -491.2894 0.43660671 2.305768 0.65504086 -1.6509887 -491.2894 0 302400 -491.2894 -491.2894 -0.082356366 0.25088876 -0.064173661 -0.4337842 -491.2894 0 302500 -491.2894 -491.2894 -0.019144004 -0.073002005 -0.11613533 0.13170533 -491.2894 0 302600 -491.2894 -491.2894 -0.00081994855 -0.0031224727 7.4519559e-05 0.0005881075 -491.2894 0 302700 -491.2894 -491.2894 -1.3942369e-05 0.00017099295 -7.3721409e-05 -0.00013909865 -491.2894 0 302800 -491.2894 -491.2894 2.6052198e-08 -1.6545203e-06 1.373365e-06 3.5931185e-07 -491.2894 0 302900 -491.2894 -491.2894 4.2351557e-09 -2.2576665e-09 -7.1215123e-09 2.2084646e-08 -491.2894 0 303000 -491.2894 -491.2894 -6.9314287e-10 1.1716516e-09 -1.1252931e-08 8.0018512e-09 -491.2894 0 303024 -491.2894 -491.2894 8.5219866e-09 -4.4479127e-09 9.3192612e-09 2.0694611e-08 -491.2894 0 Loop time of 31.7019 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 = -491.286927994 -491.289401677 -491.289401677 Force two-norm initial, final = 1.13691 1.9645e-11 Force max component initial, final = 0.83365 1.63908e-11 Final line search alpha, max atom move = 1 1.63908e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.214 | 29.214 | 29.214 | 0.0 | 92.15 Neigh | 0.69239 | 0.69239 | 0.69239 | 0.0 | 2.18 Comm | 0.36231 | 0.36231 | 0.36231 | 0.0 | 1.14 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0022352 | 0.0022352 | 0.0022352 | 0.0 | 0.01 Other | | 1.431 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303024 -491.39266 -491.39266 -217.28559 844.9115 -468.8867 -1027.8816 -491.39266 0 303100 -491.39506 -491.39506 4.4939454 29.954425 -19.088351 2.6157625 -491.39506 0 303200 -491.3951 -491.3951 1.5935757 2.6136293 6.2770274 -4.1099295 -491.3951 0 303300 -491.3951 -491.3951 0.82305727 2.6420753 -0.63129719 0.45839365 -491.3951 0 303400 -491.3951 -491.3951 0.023600196 0.042999625 0.061220149 -0.033419187 -491.3951 0 303500 -491.3951 -491.3951 -0.016108322 0.008860737 -0.0018442867 -0.055341416 -491.3951 0 303600 -491.3951 -491.3951 -0.00060705193 -0.00030210073 -0.0015102644 -8.7906488e-06 -491.3951 0 303700 -491.3951 -491.3951 -1.0313408e-05 -3.6859227e-05 1.8166998e-06 4.1023027e-06 -491.3951 0 303784 -491.3951 -491.3951 -3.2700095e-06 -3.9438762e-06 -3.2110489e-06 -2.6551034e-06 -491.3951 0 Loop time of 26.0305 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.392662482 -491.395097597 -491.395097597 Force two-norm initial, final = 1.15053 4.68557e-09 Force max component initial, final = 0.8139 3.12139e-09 Final line search alpha, max atom move = 1 3.12139e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.431 | 23.431 | 23.431 | 0.0 | 90.01 Neigh | 0.83283 | 0.83283 | 0.83283 | 0.0 | 3.20 Comm | 0.59062 | 0.59062 | 0.59062 | 0.0 | 2.27 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 0.01 Other | | 1.174 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303784 -491.48599 -491.48599 -186.93358 834.47334 -496.02343 -899.25065 -491.48599 0 303800 -491.4876 -491.4876 -129.03858 -225.26791 18.628074 -180.47592 -491.4876 0 303900 -491.48793 -491.48793 2.3634989 1.0849295 6.2929638 -0.28739676 -491.48793 0 304000 -491.48794 -491.48794 2.3060012 7.1888932 -3.4634735 3.192584 -491.48794 0 304100 -491.48794 -491.48794 0.73527262 1.2342142 -0.058853829 1.0304574 -491.48794 0 304200 -491.48794 -491.48794 -0.1665862 0.24443309 -0.32812254 -0.41606916 -491.48794 0 304300 -491.48794 -491.48794 -0.023097311 -0.042610984 0.033322457 -0.060003405 -491.48794 0 304400 -491.48794 -491.48794 0.0026105449 -0.0054340222 0.0023315303 0.010934127 -491.48794 0 304500 -491.48794 -491.48794 -1.2228755e-06 1.9387721e-05 -2.3616532e-05 5.6018472e-07 -491.48794 0 304600 -491.48794 -491.48794 6.5867175e-08 -1.4490469e-07 4.5389797e-07 -1.1139175e-07 -491.48794 0 304637 -491.48794 -491.48794 -1.9858939e-08 -4.1027891e-09 -1.3240767e-08 -4.2233261e-08 -491.48794 0 Loop time of 29.1219 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 = -491.48599489 -491.487937105 -491.487937105 Force two-norm initial, final = 1.07539 4.04616e-11 Force max component initial, final = 0.711952 3.34409e-11 Final line search alpha, max atom move = 1 3.34409e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.568 | 26.568 | 26.568 | 0.0 | 91.23 Neigh | 0.76404 | 0.76404 | 0.76404 | 0.0 | 2.62 Comm | 0.54329 | 0.54329 | 0.54329 | 0.0 | 1.87 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0019152 | 0.0019152 | 0.0019152 | 0.0 | 0.01 Other | | 1.244 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304637 -491.55483 -491.55483 -136.70585 759.49819 -506.90815 -662.70757 -491.55483 0 304700 -491.55593 -491.55593 -57.590799 -49.567338 -14.305531 -108.89953 -491.55593 0 304800 -491.55596 -491.55596 -0.4997261 -1.2782819 -0.71280819 0.49191177 -491.55596 0 304900 -491.55596 -491.55596 -0.065989033 0.26625197 0.4142703 -0.87848937 -491.55596 0 305000 -491.55596 -491.55596 0.00046366902 -0.00094450169 -0.028429861 0.03076537 -491.55596 0 305100 -491.55596 -491.55596 -2.1948241e-05 -2.2392031e-05 -2.4740619e-05 -1.8712074e-05 -491.55596 0 305131 -491.55596 -491.55596 5.4722305e-08 2.7301696e-08 9.9807117e-08 3.7058103e-08 -491.55596 0 Loop time of 17.261 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.554825684 -491.555956537 -491.555956537 Force two-norm initial, final = 0.911132 1.10706e-10 Force max component initial, final = 0.601239 7.90213e-11 Final line search alpha, max atom move = 1 7.90213e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.317 | 15.317 | 15.317 | 0.0 | 88.74 Neigh | 0.73147 | 0.73147 | 0.73147 | 0.0 | 4.24 Comm | 0.38329 | 0.38329 | 0.38329 | 0.0 | 2.22 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.01 Other | | 0.8277 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305131 -491.58759 -491.58759 -62.499726 617.33242 -491.82824 -313.00335 -491.58759 0 305200 -491.58793 -491.58793 -17.877678 -13.361854 -14.467613 -25.803568 -491.58793 0 305300 -491.58794 -491.58794 -1.739123 -2.5494126 1.0047574 -3.6727139 -491.58794 0 305400 -491.58794 -491.58794 -0.41496056 0.53151524 0.25688145 -2.0332784 -491.58794 0 305500 -491.58794 -491.58794 0.029747348 0.19865289 0.10914069 -0.21855153 -491.58794 0 305600 -491.58794 -491.58794 0.024671657 -0.052322651 0.06204242 0.064295202 -491.58794 0 305700 -491.58794 -491.58794 -0.00048736728 0.003690907 -0.0022441422 -0.0029088666 -491.58794 0 305800 -491.58794 -491.58794 2.353543e-05 -0.00015588919 -4.4871364e-06 0.00023098261 -491.58794 0 305900 -491.58794 -491.58794 -1.3469948e-06 -8.778246e-07 -8.950574e-07 -2.2681025e-06 -491.58794 0 305931 -491.58794 -491.58794 -3.4253513e-09 -1.4699057e-08 -4.3396119e-09 8.7626154e-09 -491.58794 0 Loop time of 27.2487 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.587589508 -491.587944348 -491.587944348 Force two-norm initial, final = 0.678177 1.70242e-11 Force max component initial, final = 0.488657 1.16317e-11 Final line search alpha, max atom move = 1 1.16317e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.595 | 24.595 | 24.595 | 0.0 | 90.26 Neigh | 0.64915 | 0.64915 | 0.64915 | 0.0 | 2.38 Comm | 0.45475 | 0.45475 | 0.45475 | 0.0 | 1.67 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 0.01 Other | | 1.547 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305931 -491.57543 -491.57543 24.870475 419.37759 -457.94457 113.17841 -491.57543 0 306000 -491.57555 -491.57555 -1.0678218 -5.4416165 -0.73018334 2.9683345 -491.57555 0 306100 -491.57555 -491.57555 -0.69370001 0.38836345 -0.88573614 -1.5837274 -491.57555 0 306200 -491.57555 -491.57555 0.86312137 0.35567332 1.0651338 1.168557 -491.57555 0 306300 -491.57555 -491.57555 -0.15400517 -1.2775678 0.60689271 0.20865954 -491.57555 0 306400 -491.57555 -491.57555 -0.0031651509 0.0017946647 -0.01433851 0.0030483925 -491.57555 0 306433 -491.57555 -491.57555 0.046389538 0.03612592 0.062897505 0.04014519 -491.57555 0 Loop time of 16.842 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 = -491.575425471 -491.575552639 -491.575552639 Force two-norm initial, final = 0.501862 6.64943e-05 Force max component initial, final = 0.362478 4.97953e-05 Final line search alpha, max atom move = 1 4.97953e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.662 | 15.662 | 15.662 | 0.0 | 92.99 Neigh | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.96 Comm | 0.25028 | 0.25028 | 0.25028 | 0.0 | 1.49 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.13 Other | | 0.7461 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 306433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306433 -491.51439 -491.51439 125.21498 183.49074 -399.608 591.7622 -491.51439 0 306500 -491.51519 -491.51519 20.974789 17.620753 5.5504251 39.75319 -491.51519 0 306600 -491.51521 -491.51521 -0.23707164 -2.0550103 0.13071949 1.2130759 -491.51521 0 306700 -491.51521 -491.51521 -0.11725162 0.11340686 -0.069245593 -0.39591613 -491.51521 0 306800 -491.51521 -491.51521 0.84067526 1.4469548 0.72462528 0.35044571 -491.51521 0 306900 -491.51521 -491.51521 0.092534186 0.055235509 0.11098432 0.11138273 -491.51521 0 306913 -491.51521 -491.51521 -0.069853053 -0.069189819 -0.09130059 -0.04906875 -491.51521 0 Loop time of 16.6231 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 = -491.514392944 -491.51521205 -491.51521205 Force two-norm initial, final = 0.606411 0.000128184 Force max component initial, final = 0.468406 7.22836e-05 Final line search alpha, max atom move = 1 7.22836e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.794 | 14.794 | 14.794 | 0.0 | 89.00 Neigh | 0.6353 | 0.6353 | 0.6353 | 0.0 | 3.82 Comm | 0.30286 | 0.30286 | 0.30286 | 0.0 | 1.82 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.017353 | 0.017353 | 0.017353 | 0.0 | 0.10 Other | | 0.8731 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306913 -491.40674 -491.40674 221.07779 -63.586553 -328.09399 1054.9139 -491.40674 0 307000 -491.40914 -491.40914 -2.0049727 -0.66547922 -5.149012 -0.20042702 -491.40914 0 307100 -491.40915 -491.40915 1.2647764 0.18857079 -0.13780953 3.7435681 -491.40915 0 307200 -491.40915 -491.40915 -0.20152418 0.17997432 -0.23181763 -0.55272925 -491.40915 0 307300 -491.40915 -491.40915 -0.00018662016 0.0019049927 0.0007376166 -0.0032024698 -491.40915 0 307400 -491.40915 -491.40915 -3.7329379e-06 -5.1407358e-06 -4.9804545e-06 -1.0776234e-06 -491.40915 0 307500 -491.40915 -491.40915 -4.3132884e-09 -2.0341932e-09 -1.4971498e-08 4.0658265e-09 -491.40915 0 307559 -491.40915 -491.40915 4.4651673e-09 -4.9238774e-11 4.0481904e-09 9.3965504e-09 -491.40915 0 Loop time of 22.073 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 = -491.406739392 -491.409153764 -491.409153764 Force two-norm initial, final = 0.922452 1.32657e-11 Force max component initial, final = 0.835071 7.43728e-12 Final line search alpha, max atom move = 1 7.43728e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.853 | 19.853 | 19.853 | 0.0 | 89.94 Neigh | 0.49652 | 0.49652 | 0.49652 | 0.0 | 2.25 Comm | 0.55534 | 0.55534 | 0.55534 | 0.0 | 2.52 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.10 Other | | 1.146 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 307559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307559 -491.2603 -491.2603 309.96532 -292.95201 -250.50825 1473.3562 -491.2603 0 307600 -491.26454 -491.26454 2.0194491 15.758886 -75.97099 66.270451 -491.26454 0 307700 -491.26479 -491.26479 -5.2075497 -7.537418 -1.8415748 -6.2436564 -491.26479 0 307800 -491.26479 -491.26479 0.92548232 1.1122656 0.16861196 1.4955694 -491.26479 0 307900 -491.26479 -491.26479 0.33722015 0.37212037 0.38768643 0.25185366 -491.26479 0 308000 -491.26479 -491.26479 0.0025575258 0.040734114 -0.0057238645 -0.027337672 -491.26479 0 308034 -491.26479 -491.26479 0.011127216 -0.00019823474 0.0037888982 0.029790984 -491.26479 0 Loop time of 16.826 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.260302879 -491.264793314 -491.264793314 Force two-norm initial, final = 1.26943 2.40112e-05 Force max component initial, final = 1.16646 2.35813e-05 Final line search alpha, max atom move = 1 2.35813e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.836 | 14.836 | 14.836 | 0.0 | 88.18 Neigh | 0.91335 | 0.91335 | 0.91335 | 0.0 | 5.43 Comm | 0.31837 | 0.31837 | 0.31837 | 0.0 | 1.89 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.01 Other | | 0.7565 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308034 -491.08669 -491.08669 369.24111 -492.67909 -180.79268 1781.1951 -491.08669 0 308100 -491.09286 -491.09286 25.106732 39.526218 46.151754 -10.357776 -491.09286 0 308200 -491.09306 -491.09306 -1.142426 1.3826682 -4.2020089 -0.60793718 -491.09306 0 308300 -491.09306 -491.09306 -3.7319514 -0.27700406 -8.3652404 -2.5536097 -491.09306 0 308400 -491.09307 -491.09307 0.14378703 0.15488335 0.0095118391 0.26696592 -491.09307 0 308500 -491.09307 -491.09307 0.10208523 0.18331414 0.12461183 -0.0016702899 -491.09307 0 308600 -491.09307 -491.09307 -0.00057938137 -0.0033951473 0.00096308222 0.00069392093 -491.09307 0 308700 -491.09307 -491.09307 -0.00075841589 0.00086379302 -0.001909898 -0.0012291427 -491.09307 0 308800 -491.09307 -491.09307 -4.942771e-08 8.7225156e-08 1.7423844e-07 -4.0974672e-07 -491.09307 0 308900 -491.09307 -491.09307 2.1128789e-08 1.0699343e-07 -5.1636967e-08 8.0299016e-09 -491.09307 0 308970 -491.09307 -491.09307 -1.0906644e-09 -5.7100267e-09 5.0340593e-09 -2.5960257e-09 -491.09307 0 Loop time of 32.2478 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.086686465 -491.09306515 -491.09306515 Force two-norm initial, final = 1.54572 6.71552e-12 Force max component initial, final = 1.41043 4.52348e-12 Final line search alpha, max atom move = 1 4.52348e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.281 | 29.281 | 29.281 | 0.0 | 90.80 Neigh | 0.96142 | 0.96142 | 0.96142 | 0.0 | 2.98 Comm | 0.49816 | 0.49816 | 0.49816 | 0.0 | 1.54 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.022662 | 0.022662 | 0.022662 | 0.0 | 0.07 Other | | 1.484 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308970 -490.89864 -490.89864 409.4672 -628.06621 -117.2506 1973.7184 -490.89864 0 309000 -490.90561 -490.90561 32.887713 -19.164264 133.41335 -15.585947 -490.90561 0 309100 -490.90619 -490.90619 -5.7043646 -13.535655 -8.0165303 4.4390912 -490.90619 0 309200 -490.90621 -490.90621 1.3881605 1.2690667 1.1712281 1.7241867 -490.90621 0 309300 -490.90621 -490.90621 -0.44786902 -0.92290778 0.17487905 -0.59557831 -490.90621 0 309400 -490.90621 -490.90621 -0.0076251526 0.0055440483 -0.094423406 0.0660039 -490.90621 0 309463 -490.90621 -490.90621 -0.0014985148 -0.0012150431 -0.001307385 -0.0019731163 -490.90621 0 Loop time of 17.4169 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 = -490.898637274 -490.90621334 -490.90621334 Force two-norm initial, final = 1.72432 2.14224e-06 Force max component initial, final = 1.56323 1.56244e-06 Final line search alpha, max atom move = 1 1.56244e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.405 | 15.405 | 15.405 | 0.0 | 88.45 Neigh | 0.97427 | 0.97427 | 0.97427 | 0.0 | 5.59 Comm | 0.35225 | 0.35225 | 0.35225 | 0.0 | 2.02 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.01 Other | | 0.6842 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309463 -490.70805 -490.70805 421.48548 -712.6217 -68.688047 2045.7662 -490.70805 0 309500 -490.71554 -490.71554 -22.626136 -7.4126299 2.5807591 -63.046536 -490.71554 0 309600 -490.71594 -490.71594 0.50006458 -1.2700146 5.0500191 -2.2798108 -490.71594 0 309700 -490.71594 -490.71594 0.12157419 0.40608437 0.035145837 -0.076507651 -490.71594 0 309800 -490.71594 -490.71594 0.059543978 0.066589382 0.012298566 0.099743985 -490.71594 0 309900 -490.71594 -490.71594 -0.0020508439 -0.0024077542 -0.0027099029 -0.0010348747 -490.71594 0 310000 -490.71594 -490.71594 -4.0157908e-08 3.1775676e-07 4.5818814e-07 -8.9641861e-07 -490.71594 0 310051 -490.71594 -490.71594 -9.374382e-09 -7.6137387e-09 -7.9255362e-09 -1.2583871e-08 -490.71594 0 Loop time of 20.4769 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.708052764 -490.715937627 -490.715937627 Force two-norm initial, final = 1.79874 2.31812e-11 Force max component initial, final = 1.62071 9.96739e-12 Final line search alpha, max atom move = 1 9.96739e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.478 | 18.478 | 18.478 | 0.0 | 90.24 Neigh | 0.66788 | 0.66788 | 0.66788 | 0.0 | 3.26 Comm | 0.43907 | 0.43907 | 0.43907 | 0.0 | 2.14 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.01 Other | | 0.8898 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310051 -490.52498 -490.52498 410.39182 -736.97754 -32.644236 2000.7972 -490.52498 0 310100 -490.53204 -490.53204 80.005977 48.29484 106.82763 84.895465 -490.53204 0 310200 -490.53233 -490.53233 4.4190703 -1.1497328 4.530661 9.8762827 -490.53233 0 310300 -490.53233 -490.53233 -0.41999662 -2.4111507 -0.2392068 1.3903676 -490.53233 0 310400 -490.53233 -490.53233 -0.76213295 0.10097974 -1.9466724 -0.44070619 -490.53233 0 310500 -490.53233 -490.53233 -0.14066133 -0.12932603 -0.1197349 -0.17292306 -490.53233 0 310600 -490.53233 -490.53233 -0.0012083685 0.0069463622 -0.01047859 -9.2877943e-05 -490.53233 0 310700 -490.53233 -490.53233 -3.7697104e-05 -7.5153066e-05 1.3106195e-06 -3.9248866e-05 -490.53233 0 310800 -490.53233 -490.53233 -1.2750259e-07 2.1897121e-07 -3.6894743e-09 -5.9778949e-07 -490.53233 0 310900 -490.53233 -490.53233 3.4750657e-08 3.7379561e-08 9.3170728e-08 -2.6298318e-08 -490.53233 0 311000 -490.53233 -490.53233 -6.9651186e-09 -1.3335231e-08 -8.358952e-09 7.9882748e-10 -490.53233 0 311019 -490.53233 -490.53233 8.1008754e-10 1.3744075e-09 4.5156892e-09 -3.4598341e-09 -490.53233 0 Loop time of 33.2689 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.524979956 -490.532334386 -490.532334386 Force two-norm initial, final = 1.76775 5.9901e-12 Force max component initial, final = 1.58551 3.57909e-12 Final line search alpha, max atom move = 1 3.57909e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.134 | 30.134 | 30.134 | 0.0 | 90.58 Neigh | 0.91313 | 0.91313 | 0.91313 | 0.0 | 2.74 Comm | 0.67649 | 0.67649 | 0.67649 | 0.0 | 2.03 Output | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.00 Modify | 0.002219 | 0.002219 | 0.002219 | 0.0 | 0.01 Other | | 1.543 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311019 -490.35729 -490.35729 381.59564 -709.79135 -6.6453701 1861.2236 -490.35729 0 311100 -490.36345 -490.36345 -16.408732 -34.812627 -29.114351 14.700783 -490.36345 0 311200 -490.36351 -490.36351 -0.77313051 -1.4316271 -0.92736207 0.039597614 -490.36351 0 311300 -490.36352 -490.36352 2.347873 5.5988722 2.0703561 -0.62560938 -490.36352 0 311400 -490.36352 -490.36352 0.070693915 -0.075043367 0.17644921 0.1106759 -490.36352 0 311500 -490.36352 -490.36352 0.031627413 0.03344547 0.041656657 0.019780112 -490.36352 0 311528 -490.36352 -490.36352 0.00031882881 -0.00049396192 0.0010621828 0.00038826551 -490.36352 0 Loop time of 17.8907 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 = -490.357286766 -490.363515519 -490.363515519 Force two-norm initial, final = 1.64976 3.56075e-06 Force max component initial, final = 1.47531 8.42093e-07 Final line search alpha, max atom move = 1 8.42093e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.708 | 15.708 | 15.708 | 0.0 | 87.80 Neigh | 0.83744 | 0.83744 | 0.83744 | 0.0 | 4.68 Comm | 0.39413 | 0.39413 | 0.39413 | 0.0 | 2.20 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.01 Other | | 0.9499 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311528 -490.21087 -490.21087 334.36431 -645.88539 8.7298519 1640.2485 -490.21087 0 311600 -490.21558 -490.21558 96.178355 145.21275 87.038618 56.283699 -490.21558 0 311700 -490.21565 -490.21565 -0.13416069 -21.40282 9.5888357 11.411502 -490.21565 0 311800 -490.21565 -490.21565 -0.14999579 -2.0376852 0.29030639 1.2973915 -490.21565 0 311900 -490.21565 -490.21565 0.011438679 0.055088322 -0.070267647 0.049495363 -490.21565 0 312000 -490.21565 -490.21565 -0.028870134 -0.099590065 -0.0070628506 0.020042514 -490.21565 0 312100 -490.21565 -490.21565 -0.0033874928 -0.0042784259 -0.0058450632 -3.8989238e-05 -490.21565 0 312200 -490.21565 -490.21565 -4.8028795e-05 -9.6111107e-06 -0.00016961992 3.5144651e-05 -490.21565 0 312300 -490.21565 -490.21565 -7.328699e-06 -9.1859705e-06 -5.5955729e-06 -7.2045536e-06 -490.21565 0 312353 -490.21565 -490.21565 2.6580644e-09 -2.6216711e-09 1.8805194e-09 8.7153449e-09 -490.21565 0 Loop time of 28.3214 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 = -490.2108656 -490.215651179 -490.215651179 Force two-norm initial, final = 1.45909 1.4162e-11 Force max component initial, final = 1.30049 6.90928e-12 Final line search alpha, max atom move = 1 6.90928e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.758 | 25.758 | 25.758 | 0.0 | 90.95 Neigh | 0.77367 | 0.77367 | 0.77367 | 0.0 | 2.73 Comm | 0.36944 | 0.36944 | 0.36944 | 0.0 | 1.30 Output | 0.016785 | 0.016785 | 0.016785 | 0.0 | 0.06 Modify | 0.022319 | 0.022319 | 0.022319 | 0.0 | 0.08 Other | | 1.381 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71042 ave 71042 max 71042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71042 Ave neighs/atom = 612.431 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312353 -490.08996 -490.08996 274.94844 -549.45357 10.751885 1363.547 -490.08996 0 312400 -490.09313 -490.09313 -5.3575117 -14.167008 -10.894973 8.9894465 -490.09313 0 312500 -490.09324 -490.09324 1.0210426 8.0769955 -2.3353937 -2.6784739 -490.09324 0 312600 -490.09324 -490.09324 0.92283823 0.075397908 -1.6431454 4.3362622 -490.09324 0 312700 -490.09324 -490.09324 -0.11761911 0.39055045 -0.29988742 -0.44352037 -490.09324 0 312800 -490.09324 -490.09324 -0.01699993 -0.012758445 -0.010614041 -0.027627305 -490.09324 0 312900 -490.09324 -490.09324 -0.0011363475 -0.0038659172 -0.0049234713 0.0053803459 -490.09324 0 313000 -490.09324 -490.09324 -8.3763978e-05 -2.9321608e-05 3.6805979e-06 -0.00022565092 -490.09324 0 313100 -490.09324 -490.09324 1.8803607e-06 -6.5188002e-06 1.141045e-05 7.4943282e-07 -490.09324 0 313174 -490.09324 -490.09324 -1.6461168e-08 -9.5461045e-09 -3.859589e-08 -1.24151e-09 -490.09324 0 Loop time of 27.8723 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.089957486 -490.093237312 -490.093237312 Force two-norm initial, final = 1.21624 4.18269e-11 Force max component initial, final = 1.08136 3.06124e-11 Final line search alpha, max atom move = 1 3.06124e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.09 | 25.09 | 25.09 | 0.0 | 90.02 Neigh | 0.63823 | 0.63823 | 0.63823 | 0.0 | 2.29 Comm | 0.57556 | 0.57556 | 0.57556 | 0.0 | 2.06 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.018301 | 0.018301 | 0.018301 | 0.0 | 0.07 Other | | 1.55 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313174 -489.99745 -489.99745 215.2149 -422.38364 13.963558 1054.0648 -489.99745 0 313200 -489.99923 -489.99923 11.994043 -104.762 119.21658 21.527555 -489.99923 0 313300 -489.99938 -489.99938 -3.0627588 1.3666579 -9.2411674 -1.3137669 -489.99938 0 313400 -489.99938 -489.99938 -0.84163901 -0.72956929 -1.004621 -0.7907267 -489.99938 0 313500 -489.99938 -489.99938 -0.13859913 -0.41969268 0.17867621 -0.17478091 -489.99938 0 313600 -489.99938 -489.99938 -0.0045540607 -0.019941762 -0.033294493 0.039574073 -489.99938 0 313618 -489.99938 -489.99938 0.0048832638 0.0028466226 0.0041366979 0.0076664709 -489.99938 0 Loop time of 15.5319 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.99744667 -489.999384858 -489.999384858 Force two-norm initial, final = 0.939095 7.68769e-06 Force max component initial, final = 0.836088 6.08069e-06 Final line search alpha, max atom move = 1 6.08069e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.758 | 13.758 | 13.758 | 0.0 | 88.58 Neigh | 0.6681 | 0.6681 | 0.6681 | 0.0 | 4.30 Comm | 0.43886 | 0.43886 | 0.43886 | 0.0 | 2.83 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.01 Other | | 0.666 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313618 -489.93521 -489.93521 142.91469 -288.00335 10.190233 706.55718 -489.93521 0 313700 -489.93609 -489.93609 5.6780956 16.463248 -1.8836103 2.4546491 -489.93609 0 313800 -489.9361 -489.9361 -3.9535893 -5.1933174 -3.3624316 -3.3050188 -489.9361 0 313900 -489.9361 -489.9361 0.020714893 1.0639947 -0.46811897 -0.53373101 -489.9361 0 314000 -489.9361 -489.9361 0.031358328 0.29069289 -0.080539396 -0.11607851 -489.9361 0 314100 -489.9361 -489.9361 -0.00045042455 -0.0025799521 0.00037683732 0.00085184118 -489.9361 0 314200 -489.9361 -489.9361 -1.3065712e-06 6.2891402e-06 -6.3672914e-06 -3.8415624e-06 -489.9361 0 314300 -489.9361 -489.9361 2.981605e-08 2.0369375e-08 1.7699347e-08 5.1379427e-08 -489.9361 0 314400 -489.9361 -489.9361 1.006219e-07 6.6282958e-08 1.5244575e-07 8.3136985e-08 -489.9361 0 314500 -489.9361 -489.9361 2.0287517e-09 3.7307951e-09 -1.2309613e-09 3.5864213e-09 -489.9361 0 314520 -489.9361 -489.9361 1.8600766e-09 1.6216109e-09 1.4163208e-09 2.5422981e-09 -489.9361 0 Loop time of 30.5513 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 = -489.93521407 -489.936101924 -489.936101924 Force two-norm initial, final = 0.631311 4.00623e-12 Force max component initial, final = 0.560531 2.01679e-12 Final line search alpha, max atom move = 1 2.01679e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.813 | 27.813 | 27.813 | 0.0 | 91.04 Neigh | 0.6822 | 0.6822 | 0.6822 | 0.0 | 2.23 Comm | 0.5632 | 0.5632 | 0.5632 | 0.0 | 1.84 Output | 0.020956 | 0.020956 | 0.020956 | 0.0 | 0.07 Modify | 0.04284 | 0.04284 | 0.04284 | 0.0 | 0.14 Other | | 1.429 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70986 ave 70986 max 70986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70986 Ave neighs/atom = 611.948 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 : 314520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314520 -489.9044 -489.9044 70.7946 -144.58741 5.4932043 351.47801 -489.9044 0 314600 -489.90463 -489.90463 3.0954514 1.7700511 -10.06 17.576303 -489.90463 0 314700 -489.90463 -489.90463 -0.50155314 -0.32311167 -0.40058122 -0.78096653 -489.90463 0 314800 -489.90463 -489.90463 -0.010293173 -0.0035808329 -0.0094789969 -0.01781969 -489.90463 0 314900 -489.90463 -489.90463 0.0015084015 0.00095625107 0.00097846685 0.0025904866 -489.90463 0 315000 -489.90463 -489.90463 5.3272819e-07 4.334552e-07 5.7701441e-07 5.8771495e-07 -489.90463 0 315055 -489.90463 -489.90463 -3.7519388e-09 7.8081493e-09 4.368075e-08 -6.2744716e-08 -489.90463 0 Loop time of 18.0927 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.904399213 -489.904631803 -489.904631803 Force two-norm initial, final = 0.315161 6.16104e-11 Force max component initial, final = 0.278866 4.97813e-11 Final line search alpha, max atom move = 1 4.97813e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.865 | 16.865 | 16.865 | 0.0 | 93.21 Neigh | 0.29446 | 0.29446 | 0.29446 | 0.0 | 1.63 Comm | 0.25242 | 0.25242 | 0.25242 | 0.0 | 1.40 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.01 Other | | 0.6794 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 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 : 315055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315055 -489.90547 -489.90547 -1.8146436 5.0872614 -1.4393115 -9.0918808 -489.90547 0 315100 -489.90549 -489.90549 -2.2823387 -0.98395312 -1.2321969 -4.6308661 -489.90549 0 315200 -489.90549 -489.90549 0.38939842 0.56038861 0.1445008 0.46330586 -489.90549 0 315300 -489.90549 -489.90549 -0.021517941 0.15209138 -0.62452087 0.40787567 -489.90549 0 315400 -489.90549 -489.90549 0.010356949 0.0086448289 0.015147457 0.007278561 -489.90549 0 315500 -489.90549 -489.90549 -3.378067e-08 1.3214125e-07 -2.4015405e-07 6.6707847e-09 -489.90549 0 315600 -489.90549 -489.90549 -1.6617051e-08 -2.6234372e-08 -1.5314265e-09 -2.2085353e-08 -489.90549 0 315635 -489.90549 -489.90549 5.1684788e-10 4.7818293e-09 -1.0490389e-09 -2.1822468e-09 -489.90549 0 Loop time of 19.2666 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.905470898 -489.905488845 -489.905488845 Force two-norm initial, final = 0.0267151 7.97304e-12 Force max component initial, final = 0.00973638 3.79414e-12 Final line search alpha, max atom move = 1 3.79414e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.954 | 17.954 | 17.954 | 0.0 | 93.19 Neigh | 0.093201 | 0.093201 | 0.093201 | 0.0 | 0.48 Comm | 0.31878 | 0.31878 | 0.31878 | 0.0 | 1.65 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.01 Other | | 0.8985 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315635 -489.9384 -489.9384 -73.026907 152.05382 -6.663648 -364.47089 -489.9384 0 315700 -489.93864 -489.93864 4.2270445 14.100559 -15.749668 14.330243 -489.93864 0 315800 -489.93865 -489.93865 -3.976826 -1.2577966 -1.9399785 -8.7327028 -489.93865 0 315900 -489.93865 -489.93865 -1.8222628 -2.4760248 0.91355227 -3.9043158 -489.93865 0 316000 -489.93865 -489.93865 0.00030424901 0.00033858616 0.00062593185 -5.1770963e-05 -489.93865 0 316100 -489.93865 -489.93865 -7.4439324e-07 -1.7794223e-06 1.5619699e-06 -2.0157274e-06 -489.93865 0 316200 -489.93865 -489.93865 -2.7092673e-07 3.1335449e-07 -9.7572603e-07 -1.5040865e-07 -489.93865 0 316300 -489.93865 -489.93865 -9.2808586e-09 -8.3772788e-09 -4.8006902e-09 -1.4664607e-08 -489.93865 0 316362 -489.93865 -489.93865 -5.6217734e-09 -1.21958e-08 -4.3427094e-09 -3.2681098e-10 -489.93865 0 Loop time of 24.6318 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 = -489.93840142 -489.938654197 -489.938654197 Force two-norm initial, final = 0.327329 1.07131e-11 Force max component initial, final = 0.28919 9.67585e-12 Final line search alpha, max atom move = 1 9.67585e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.188 | 22.188 | 22.188 | 0.0 | 90.08 Neigh | 0.70527 | 0.70527 | 0.70527 | 0.0 | 2.86 Comm | 0.5312 | 0.5312 | 0.5312 | 0.0 | 2.16 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 1.206 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71014 ave 71014 max 71014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71014 Ave neighs/atom = 612.19 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316362 -490.00266 -490.00266 -142.01291 294.77154 -12.935551 -707.87471 -490.00266 0 316400 -490.00351 -490.00351 47.095728 66.31223 12.934142 62.040811 -490.00351 0 316500 -490.00358 -490.00358 -0.20254663 -0.16057175 0.1021766 -0.54924475 -490.00358 0 316600 -490.00358 -490.00358 -0.24631264 -0.095553527 -0.16270344 -0.48068097 -490.00358 0 316700 -490.00358 -490.00358 0.026953035 0.015175425 -0.011436165 0.077119846 -490.00358 0 316800 -490.00358 -490.00358 1.0288781e-05 1.7840974e-05 2.193577e-06 1.0831792e-05 -490.00358 0 316900 -490.00358 -490.00358 1.8921352e-07 -3.9972907e-07 7.3343793e-07 2.3393171e-07 -490.00358 0 317000 -490.00358 -490.00358 7.988717e-08 2.0775363e-07 4.0658145e-08 -8.750265e-09 -490.00358 0 317100 -490.00358 -490.00358 6.1927711e-09 9.4711663e-09 -2.1857789e-08 3.0964936e-08 -490.00358 0 317110 -490.00358 -490.00358 3.1266628e-09 -5.4990957e-10 4.800404e-09 5.129494e-09 -490.00358 0 Loop time of 25.4725 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.002663581 -490.003577787 -490.003577787 Force two-norm initial, final = 0.634094 6.57187e-12 Force max component initial, final = 0.561633 4.06995e-12 Final line search alpha, max atom move = 1 4.06995e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.994 | 22.994 | 22.994 | 0.0 | 90.27 Neigh | 0.70266 | 0.70266 | 0.70266 | 0.0 | 2.76 Comm | 0.47761 | 0.47761 | 0.47761 | 0.0 | 1.87 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.01 Other | | 1.296 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71038 ave 71038 max 71038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71038 Ave neighs/atom = 612.397 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 : 317110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317110 -490.09704 -490.09704 -205.79016 422.12525 -12.540643 -1026.9551 -490.09704 0 317200 -490.09895 -490.09895 -4.0029713 -4.3301447 -2.7924272 -4.8863421 -490.09895 0 317300 -490.09898 -490.09898 0.14956704 -0.11252031 0.94736609 -0.38614466 -490.09898 0 317400 -490.09898 -490.09898 -2.4580744 -2.3933187 -0.67036358 -4.310541 -490.09898 0 317500 -490.09898 -490.09898 0.03856932 -0.016843563 0.28844118 -0.15588966 -490.09898 0 317600 -490.09898 -490.09898 0.032133012 -0.016252454 0.056358705 0.056292784 -490.09898 0 317700 -490.09898 -490.09898 0.001675259 0.0022646382 0.014117778 -0.011356639 -490.09898 0 317800 -490.09898 -490.09898 0.00014986931 -4.8839945e-05 0.00016131846 0.00033712941 -490.09898 0 317900 -490.09898 -490.09898 -1.3816656e-07 -1.2176581e-07 1.1023929e-07 -4.0297317e-07 -490.09898 0 318000 -490.09898 -490.09898 -4.1877763e-09 1.8055545e-08 -1.8295379e-08 -1.2323494e-08 -490.09898 0 318023 -490.09898 -490.09898 -3.1545723e-09 -2.1709943e-09 -5.9812761e-09 -1.3114465e-09 -490.09898 0 Loop time of 30.7495 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.097039072 -490.098979871 -490.098979871 Force two-norm initial, final = 0.918149 7.64327e-12 Force max component initial, final = 0.814706 4.74459e-12 Final line search alpha, max atom move = 1 4.74459e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.239 | 28.239 | 28.239 | 0.0 | 91.84 Neigh | 0.61289 | 0.61289 | 0.61289 | 0.0 | 1.99 Comm | 0.43711 | 0.43711 | 0.43711 | 0.0 | 1.42 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.022437 | 0.022437 | 0.022437 | 0.0 | 0.07 Other | | 1.437 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318023 -490.21958 -490.21958 -267.73059 526.85655 -12.127959 -1317.9204 -490.21958 0 318100 -490.22278 -490.22278 8.1506866 10.038642 -0.61988248 15.0333 -490.22278 0 318200 -490.22282 -490.22282 -2.0077357 1.7655056 -2.5694804 -5.2192323 -490.22282 0 318300 -490.22282 -490.22282 0.9033871 0.81773599 1.1471258 0.74529948 -490.22282 0 318400 -490.22282 -490.22282 0.13444153 -0.6701955 -0.046955399 1.1204755 -490.22282 0 318500 -490.22282 -490.22282 0.003327997 0.0086229737 -0.0043120369 0.0056730541 -490.22282 0 318600 -490.22282 -490.22282 0.0025345691 -0.010503035 0.023115923 -0.0050091805 -490.22282 0 318700 -490.22282 -490.22282 0.00028430936 0.0025541325 -0.00041568679 -0.0012855177 -490.22282 0 318800 -490.22282 -490.22282 -1.4414422e-06 -1.0834898e-06 -1.7560219e-06 -1.4848148e-06 -490.22282 0 318894 -490.22282 -490.22282 9.8957281e-08 1.3935757e-07 -1.0378584e-07 2.6130011e-07 -490.22282 0 Loop time of 29.6054 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 = -490.219582345 -490.222817889 -490.222817889 Force two-norm initial, final = 1.17393 2.49585e-10 Force max component initial, final = 1.04537 2.07281e-10 Final line search alpha, max atom move = 1 2.07281e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.961 | 26.961 | 26.961 | 0.0 | 91.07 Neigh | 0.65362 | 0.65362 | 0.65362 | 0.0 | 2.21 Comm | 0.63904 | 0.63904 | 0.63904 | 0.0 | 2.16 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.022447 | 0.022447 | 0.022447 | 0.0 | 0.08 Other | | 1.329 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318894 -490.36722 -490.36722 -319.23139 613.21462 -4.0236315 -1566.8851 -490.36722 0 318900 -490.37032 -490.37032 -142.39676 -264.97597 -231.86054 69.646214 -490.37032 0 319000 -490.3718 -490.3718 -28.53944 -80.200704 -84.803958 79.386341 -490.3718 0 319100 -490.37188 -490.37188 -0.84766714 -2.019309 1.3394347 -1.8631271 -490.37188 0 319200 -490.37188 -490.37188 -1.2041836 0.80065684 -0.40428026 -4.0089275 -490.37188 0 319300 -490.37188 -490.37188 -0.10753672 -0.14208105 -0.14142399 -0.039105106 -490.37188 0 319400 -490.37188 -490.37188 -0.0016766073 0.0028778798 -0.0025127685 -0.0053949332 -490.37188 0 319437 -490.37188 -490.37188 0.0029282719 0.0016118422 0.005953612 0.0012193615 -490.37188 0 Loop time of 18.863 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 = -490.367224275 -490.37187888 -490.37187888 Force two-norm initial, final = 1.3921 5.31899e-06 Force max component initial, final = 1.2426 4.72072e-06 Final line search alpha, max atom move = 1 4.72072e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.875 | 16.875 | 16.875 | 0.0 | 89.46 Neigh | 0.85531 | 0.85531 | 0.85531 | 0.0 | 4.53 Comm | 0.36486 | 0.36486 | 0.36486 | 0.0 | 1.93 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.042124 | 0.042124 | 0.042124 | 0.0 | 0.22 Other | | 0.7257 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71130 ave 71130 max 71130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71130 Ave neighs/atom = 613.19 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319437 -490.53562 -490.53562 -362.83693 661.07891 11.26443 -1760.8541 -490.53562 0 319500 -490.5414 -490.5414 33.870041 93.819335 -18.041282 25.83207 -490.5414 0 319600 -490.54162 -490.54162 14.49532 18.716718 31.959884 -7.1906413 -490.54162 0 319700 -490.54162 -490.54162 1.7336565 -1.7357068 2.4764691 4.4602071 -490.54162 0 319800 -490.54162 -490.54162 -1.8764769 -2.7154092 -1.8595403 -1.0544813 -490.54162 0 319900 -490.54162 -490.54162 -0.0079788443 0.024644397 -0.01321571 -0.03536522 -490.54162 0 320000 -490.54162 -490.54162 -4.9991098e-05 0.017211832 -0.0094313021 -0.007930503 -490.54162 0 320100 -490.54162 -490.54162 0.00016874115 0.0011002713 0.00025976177 -0.00085380958 -490.54162 0 320200 -490.54162 -490.54162 2.3989643e-08 1.5277548e-07 3.9405896e-08 -1.2021245e-07 -490.54162 0 320300 -490.54162 -490.54162 1.1989282e-08 2.9879069e-08 -1.2932322e-08 1.9021099e-08 -490.54162 0 320366 -490.54162 -490.54162 5.1980451e-10 -8.8350571e-10 -1.0849026e-09 3.5278219e-09 -490.54162 0 Loop time of 31.6712 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.535619973 -490.541624585 -490.541624585 Force two-norm initial, final = 1.55714 5.87488e-12 Force max component initial, final = 1.3961 2.79745e-12 Final line search alpha, max atom move = 1 2.79745e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.617 | 28.617 | 28.617 | 0.0 | 90.36 Neigh | 0.93615 | 0.93615 | 0.93615 | 0.0 | 2.96 Comm | 0.69954 | 0.69954 | 0.69954 | 0.0 | 2.21 Output | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.07 Modify | 0.034733 | 0.034733 | 0.034733 | 0.0 | 0.11 Other | | 1.363 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71130 ave 71130 max 71130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71130 Ave neighs/atom = 613.19 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320366 -490.71881 -490.71881 -388.4139 681.27787 32.25926 -1878.7788 -490.71881 0 320400 -490.72504 -490.72504 -34.598119 111.69854 -100.20136 -115.29154 -490.72504 0 320500 -490.72579 -490.72579 4.5915132 -0.51962741 -70.984437 85.278604 -490.72579 0 320600 -490.72583 -490.72583 7.9333829 4.2485619 17.462675 2.0889122 -490.72583 0 320700 -490.72584 -490.72584 -1.7790972 2.7589389 2.0651674 -10.161398 -490.72584 0 320800 -490.72584 -490.72584 0.21051346 0.33156317 -0.038617546 0.33859476 -490.72584 0 320900 -490.72584 -490.72584 0.1621358 0.096743327 0.46137435 -0.071710281 -490.72584 0 321000 -490.72584 -490.72584 0.1518665 0.40311603 -0.0041641506 0.056647615 -490.72584 0 321100 -490.72584 -490.72584 0.075339446 0.092644 0.069004498 0.06436984 -490.72584 0 321200 -490.72584 -490.72584 1.8583866e-06 -1.5491301e-05 2.6553356e-05 -5.4868949e-06 -490.72584 0 321300 -490.72584 -490.72584 7.1895202e-08 1.1361309e-07 7.0557091e-08 3.1515422e-08 -490.72584 0 321327 -490.72584 -490.72584 -2.0359406e-08 7.6847601e-09 -3.6418396e-09 -6.5121138e-08 -490.72584 0 Loop time of 33.5403 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.718811939 -490.725837201 -490.725837201 Force two-norm initial, final = 1.65615 9.18444e-11 Force max component initial, final = 1.48921 5.16268e-11 Final line search alpha, max atom move = 1 5.16268e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.632 | 29.632 | 29.632 | 0.0 | 88.35 Neigh | 1.6487 | 1.6487 | 1.6487 | 0.0 | 4.92 Comm | 0.62993 | 0.62993 | 0.62993 | 0.0 | 1.88 Output | 0.021048 | 0.021048 | 0.021048 | 0.0 | 0.06 Modify | 0.0022609 | 0.0022609 | 0.0022609 | 0.0 | 0.01 Other | | 1.606 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 144 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321327 -490.90885 -490.90885 -393.04577 660.60975 67.835372 -1907.5824 -490.90885 0 321400 -490.91599 -490.91599 147.62993 60.552793 184.78617 197.55083 -490.91599 0 321500 -490.91632 -490.91632 2.9586079 0.92303307 0.93151622 7.0212745 -490.91632 0 321600 -490.91632 -490.91632 3.9370136 5.3576939 8.1489026 -1.6955557 -490.91632 0 321700 -490.91632 -490.91632 -1.3486127 -1.8150464 -0.32019261 -1.9105991 -490.91632 0 321800 -490.91632 -490.91632 0.0041030531 -0.0039949098 0.052084165 -0.035780095 -490.91632 0 321900 -490.91632 -490.91632 0.00013704325 0.00047534777 0.00056421684 -0.00062843487 -490.91632 0 322000 -490.91632 -490.91632 0.00028417973 0.00018900863 0.00035007259 0.00031345798 -490.91632 0 322100 -490.91632 -490.91632 2.5736135e-07 3.4795144e-06 -3.6444375e-06 9.3700713e-07 -490.91632 0 322137 -490.91632 -490.91632 -2.4240082e-09 1.5220057e-09 6.0806895e-10 -9.4020991e-09 -490.91632 0 Loop time of 27.9893 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.908846461 -490.916319452 -490.916319452 Force two-norm initial, final = 1.67558 1.26964e-11 Force max component initial, final = 1.51163 7.45193e-12 Final line search alpha, max atom move = 1 7.45193e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.981 | 24.981 | 24.981 | 0.0 | 89.25 Neigh | 1.176 | 1.176 | 1.176 | 0.0 | 4.20 Comm | 0.52658 | 0.52658 | 0.52658 | 0.0 | 1.88 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.01 Other | | 1.303 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322137 -491.09569 -491.09569 -381.0532 583.70152 113.25223 -1840.1133 -491.09569 0 322200 -491.10247 -491.10247 -13.393825 115.46461 25.388654 -181.03474 -491.10247 0 322300 -491.10282 -491.10282 -12.436727 -14.365321 -3.3943728 -19.550488 -491.10282 0 322400 -491.10283 -491.10283 0.070833236 0.5684818 0.028696021 -0.38467811 -491.10283 0 322500 -491.10283 -491.10283 0.0026269653 0.072865321 -0.041576731 -0.023407694 -491.10283 0 322600 -491.10283 -491.10283 -0.00086189495 -0.00032706038 -1.5660198e-05 -0.0022429643 -491.10283 0 322700 -491.10283 -491.10283 5.8700225e-07 4.5232609e-06 -3.235745e-06 4.7349087e-07 -491.10283 0 322800 -491.10283 -491.10283 1.5716557e-08 3.8324708e-09 3.4113947e-08 9.2032551e-09 -491.10283 0 322880 -491.10283 -491.10283 2.8037152e-09 -4.3773626e-09 6.9964307e-09 5.7920776e-09 -491.10283 0 Loop time of 25.7785 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.095689305 -491.102830506 -491.102830506 Force two-norm initial, final = 1.60637 8.51377e-12 Force max component initial, final = 1.45777 5.54156e-12 Final line search alpha, max atom move = 1 5.54156e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.771 | 22.771 | 22.771 | 0.0 | 88.33 Neigh | 1.1906 | 1.1906 | 1.1906 | 0.0 | 4.62 Comm | 0.55567 | 0.55567 | 0.55567 | 0.0 | 2.16 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.09 Other | | 1.239 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322880 -491.26758 -491.26758 -347.99886 452.64018 172.5982 -1669.2349 -491.26758 0 322900 -491.27282 -491.27282 -16.435316 -170.75373 -58.755985 180.20377 -491.27282 0 323000 -491.27355 -491.27355 -24.200217 -58.413697 -14.072667 -0.11428648 -491.27355 0 323100 -491.27358 -491.27358 -1.7600223 -3.9114814 4.3867949 -5.7553805 -491.27358 0 323200 -491.27358 -491.27358 -0.49689377 -0.9032972 0.42161475 -1.0089988 -491.27358 0 323300 -491.27358 -491.27358 -0.02995531 -0.062752051 -0.012194887 -0.014918993 -491.27358 0 323400 -491.27358 -491.27358 -0.00067219481 -0.00023158302 -0.0014982831 -0.00028671832 -491.27358 0 323500 -491.27358 -491.27358 -1.1049245e-05 -2.041575e-05 2.6805044e-05 -3.9537029e-05 -491.27358 0 323599 -491.27358 -491.27358 5.0316462e-10 -8.2501554e-08 -7.0269047e-08 1.5428009e-07 -491.27358 0 Loop time of 24.8972 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 = energy tolerance Energy initial, next-to-last, final = -491.267584368 -491.273580939 -491.273580939 Force two-norm initial, final = 1.44571 1.50673e-10 Force max component initial, final = 1.32206 1.22217e-10 Final line search alpha, max atom move = 1 1.22217e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.361 | 22.361 | 22.361 | 0.0 | 89.81 Neigh | 1.0458 | 1.0458 | 1.0458 | 0.0 | 4.20 Comm | 0.30439 | 0.30439 | 0.30439 | 0.0 | 1.22 Output | 0.020674 | 0.020674 | 0.020674 | 0.0 | 0.08 Modify | 0.022079 | 0.022079 | 0.022079 | 0.0 | 0.09 Other | | 1.143 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323599 -491.41213 -491.41213 -290.39068 266.78919 242.27122 -1380.2324 -491.41213 0 323600 -491.4124 -491.4124 200.50615 212.39918 186.76866 202.35061 -491.4124 0 323700 -491.41628 -491.41628 10.466699 9.9943116 9.6538835 11.751903 -491.41628 0 323800 -491.41633 -491.41633 -0.16958697 -0.087906065 0.58865116 -1.009506 -491.41633 0 323900 -491.41634 -491.41634 0.47690829 -3.2798337 2.390061 2.3204976 -491.41634 0 324000 -491.41634 -491.41634 0.19431277 -0.032689823 0.49120391 0.12442423 -491.41634 0 324100 -491.41634 -491.41634 0.0064780463 0.013413954 0.017915052 -0.011894866 -491.41634 0 324200 -491.41634 -491.41634 1.8555312e-05 0.00013288617 -9.7288975e-05 2.0068736e-05 -491.41634 0 324300 -491.41634 -491.41634 1.2448128e-07 -2.5816678e-07 8.286988e-07 -1.9708818e-07 -491.41634 0 324400 -491.41634 -491.41634 7.332123e-08 8.794051e-08 7.9893741e-08 5.2129441e-08 -491.41634 0 324490 -491.41634 -491.41634 7.7091247e-09 1.1653948e-08 -1.7148014e-09 1.3188228e-08 -491.41634 0 Loop time of 30.5532 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 = energy tolerance Energy initial, next-to-last, final = -491.412129291 -491.416336074 -491.416336074 Force two-norm initial, final = 1.18861 1.43157e-11 Force max component initial, final = 1.09292 1.04448e-11 Final line search alpha, max atom move = 1 1.04448e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.123 | 27.123 | 27.123 | 0.0 | 88.77 Neigh | 1.1598 | 1.1598 | 1.1598 | 0.0 | 3.80 Comm | 0.6196 | 0.6196 | 0.6196 | 0.0 | 2.03 Output | 0.020889 | 0.020889 | 0.020889 | 0.0 | 0.07 Modify | 0.0020976 | 0.0020976 | 0.0020976 | 0.0 | 0.01 Other | | 1.628 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324490 -491.51804 -491.51804 -209.40065 47.493079 320.47873 -996.17375 -491.51804 0 324500 -491.51969 -491.51969 29.101572 -143.75979 206.26999 24.79452 -491.51969 0 324600 -491.52028 -491.52028 -15.598815 -17.715899 -10.018374 -19.062171 -491.52028 0 324700 -491.52029 -491.52029 0.98732106 -3.4921313 1.0742833 5.3798112 -491.52029 0 324800 -491.52029 -491.52029 -0.8017095 -0.61292085 -0.28915135 -1.5030563 -491.52029 0 324900 -491.52029 -491.52029 -0.19329192 -0.22677629 -0.18522737 -0.16787211 -491.52029 0 325000 -491.52029 -491.52029 -0.0061365042 0.029092276 -0.0083603134 -0.039141475 -491.52029 0 325100 -491.52029 -491.52029 2.6176185e-05 2.0424002e-05 2.2622363e-05 3.5482191e-05 -491.52029 0 325200 -491.52029 -491.52029 -5.4769647e-10 -2.387768e-07 1.7296558e-07 6.4168132e-08 -491.52029 0 325296 -491.52029 -491.52029 -1.1560615e-08 -2.0056644e-08 -4.245e-09 -1.0380199e-08 -491.52029 0 Loop time of 27.1375 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 = -491.518040053 -491.520286359 -491.520286359 Force two-norm initial, final = 0.872493 2.09193e-11 Force max component initial, final = 0.788665 1.58759e-11 Final line search alpha, max atom move = 1 1.58759e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.006 | 25.006 | 25.006 | 0.0 | 92.15 Neigh | 0.45327 | 0.45327 | 0.45327 | 0.0 | 1.67 Comm | 0.51842 | 0.51842 | 0.51842 | 0.0 | 1.91 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.018186 | 0.018186 | 0.018186 | 0.0 | 0.07 Other | | 1.141 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 325296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325296 -491.57748 -491.57748 -125.05955 -202.42514 390.23015 -562.98366 -491.57748 0 325300 -491.57793 -491.57793 257.53327 153.05782 307.81125 311.73075 -491.57793 0 325400 -491.57822 -491.57822 -10.099647 -21.525994 -6.3909782 -2.3819683 -491.57822 0 325500 -491.57823 -491.57823 -1.0674589 9.7154665 -5.7897313 -7.1281118 -491.57823 0 325600 -491.57823 -491.57823 1.6202737 2.5479033 -1.082019 3.3949367 -491.57823 0 325700 -491.57823 -491.57823 0.048776499 0.045639247 -0.050196753 0.150887 -491.57823 0 325792 -491.57823 -491.57823 0.022554722 0.036147734 0.0054169679 0.026099464 -491.57823 0 Loop time of 16.9129 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.577479234 -491.578230098 -491.578230098 Force two-norm initial, final = 0.586138 3.58606e-05 Force max component initial, final = 0.445655 2.86141e-05 Final line search alpha, max atom move = 1 2.86141e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15 | 15 | 15 | 0.0 | 88.69 Neigh | 0.63289 | 0.63289 | 0.63289 | 0.0 | 3.74 Comm | 0.38049 | 0.38049 | 0.38049 | 0.0 | 2.25 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.01 Other | | 0.8984 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 53 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 : 325792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325792 -491.5881 -491.5881 -21.384153 -431.76652 456.76272 -89.148655 -491.5881 0 325800 -491.5882 -491.5882 -0.42163401 -45.136008 13.127841 30.743265 -491.5882 0 325900 -491.58822 -491.58822 0.39689696 2.9484353 -1.9238871 0.16614274 -491.58822 0 326000 -491.58822 -491.58822 -1.0178421 -2.3584804 -0.49413142 -0.20091451 -491.58822 0 326100 -491.58822 -491.58822 0.57123536 0.11172246 0.38138409 1.2205995 -491.58822 0 326200 -491.58822 -491.58822 0.029367392 0.13085025 0.29530499 -0.33805306 -491.58822 0 326300 -491.58822 -491.58822 -4.8666487e-05 2.4907165e-05 -9.9235062e-05 -7.1671563e-05 -491.58822 0 326400 -491.58822 -491.58822 -1.864949e-07 -2.1110804e-05 1.137114e-05 9.1801795e-06 -491.58822 0 326500 -491.58822 -491.58822 -3.2395822e-08 -4.7286925e-08 -2.2612649e-08 -2.7287893e-08 -491.58822 0 326600 -491.58822 -491.58822 -7.1131274e-09 -3.5324678e-09 -2.6434384e-09 -1.5163476e-08 -491.58822 0 326628 -491.58822 -491.58822 6.9104022e-10 -4.8882805e-09 6.0497678e-09 9.1163329e-10 -491.58822 0 Loop time of 27.6855 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.588099795 -491.58821786 -491.58821786 Force two-norm initial, final = 0.504315 6.67953e-12 Force max component initial, final = 0.361545 4.78767e-12 Final line search alpha, max atom move = 1 4.78767e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.624 | 25.624 | 25.624 | 0.0 | 92.55 Neigh | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.58 Comm | 0.57923 | 0.57923 | 0.57923 | 0.0 | 2.09 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.042753 | 0.042753 | 0.042753 | 0.0 | 0.15 Other | | 1.278 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326628 -491.55372 -491.55372 68.119807 -636.90785 502.79919 338.46807 -491.55372 0 326700 -491.55411 -491.55411 -6.9316264 -3.9753377 -15.967047 -0.85249489 -491.55411 0 326800 -491.55412 -491.55412 -1.2306217 -1.1224786 -1.467095 -1.1022915 -491.55412 0 326900 -491.55412 -491.55412 -0.27672197 -1.7284865 -0.37589393 1.2742146 -491.55412 0 327000 -491.55412 -491.55412 -0.0026562526 0.31303563 -0.089608761 -0.23139563 -491.55412 0 327100 -491.55412 -491.55412 -0.042073709 -0.020928458 -0.043987537 -0.061305133 -491.55412 0 327200 -491.55412 -491.55412 -0.0001584075 -0.0019808527 0.00060053114 0.00090509904 -491.55412 0 327300 -491.55412 -491.55412 -7.298314e-06 3.0717438e-05 -3.1024105e-05 -2.1588275e-05 -491.55412 0 327400 -491.55412 -491.55412 8.6392671e-08 3.8815722e-07 -2.4197775e-08 -1.0478143e-07 -491.55412 0 327459 -491.55412 -491.55412 -7.837458e-08 -1.7122539e-07 -5.538394e-08 -8.5144107e-09 -491.55412 0 Loop time of 27.9062 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.553722217 -491.554115449 -491.554115449 Force two-norm initial, final = 0.702768 1.63358e-10 Force max component initial, final = 0.50413 1.35571e-10 Final line search alpha, max atom move = 1 1.35571e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.604 | 25.604 | 25.604 | 0.0 | 91.75 Neigh | 0.56777 | 0.56777 | 0.56777 | 0.0 | 2.03 Comm | 0.49255 | 0.49255 | 0.49255 | 0.0 | 1.77 Output | 0.041364 | 0.041364 | 0.041364 | 0.0 | 0.15 Modify | 0.0018926 | 0.0018926 | 0.0018926 | 0.0 | 0.01 Other | | 1.199 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 327459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327459 -491.48328 -491.48328 146.02862 -784.36561 523.06252 699.38896 -491.48328 0 327500 -491.48444 -491.48444 8.1742356 9.911195 6.7526487 7.8588633 -491.48444 0 327600 -491.48449 -491.48449 -2.1152133 -4.0376502 -0.26674123 -2.0412485 -491.48449 0 327700 -491.48449 -491.48449 -1.1255538 0.3428415 -2.3127884 -1.4067145 -491.48449 0 327800 -491.48449 -491.48449 -0.21467911 -0.32119428 -0.17266217 -0.15018087 -491.48449 0 327900 -491.48449 -491.48449 0.0049916547 0.021074146 -0.050085299 0.043986117 -491.48449 0 327975 -491.48449 -491.48449 -0.00010065957 4.1654587e-05 0.00057647319 -0.00092010649 -491.48449 0 Loop time of 17.5346 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.483278148 -491.484486688 -491.484486688 Force two-norm initial, final = 0.948497 1.13132e-06 Force max component initial, final = 0.620871 7.28247e-07 Final line search alpha, max atom move = 1 7.28247e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.912 | 15.912 | 15.912 | 0.0 | 90.75 Neigh | 0.33264 | 0.33264 | 0.33264 | 0.0 | 1.90 Comm | 0.34514 | 0.34514 | 0.34514 | 0.0 | 1.97 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.01 Other | | 0.9432 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 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 : 327975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327975 -491.40077 -491.40077 173.97862 -11.565141 -281.67996 815.18097 -491.40077 0 328000 -491.40206 -491.40206 60.400529 129.55877 52.702865 -1.0600479 -491.40206 0 328100 -491.4022 -491.4022 -0.72992352 -1.7548935 1.5564627 -1.9913398 -491.4022 0 328200 -491.4022 -491.4022 -0.90276529 0.21680002 -0.92472479 -2.0003711 -491.4022 0 328300 -491.4022 -491.4022 0.80858835 1.7606768 0.61273783 0.05235038 -491.4022 0 328333 -491.4022 -491.4022 0.062174618 0.065068124 0.047056271 0.07439946 -491.4022 0 Loop time of 12.4581 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 = energy tolerance Energy initial, next-to-last, final = -491.400772301 -491.402199884 -491.402199884 Force two-norm initial, final = 0.717714 0.000126298 Force max component initial, final = 0.645318 5.88903e-05 Final line search alpha, max atom move = 1 5.88903e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.088 | 11.088 | 11.088 | 0.0 | 89.00 Neigh | 0.55173 | 0.55173 | 0.55173 | 0.0 | 4.43 Comm | 0.29331 | 0.29331 | 0.29331 | 0.0 | 2.35 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.01 Other | | 0.5242 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 328333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328333 -491.29231 -491.29231 224.81443 -851.41096 439.50473 1086.3495 -491.29231 0 328400 -491.29488 -491.29488 12.138145 9.4293593 27.217432 -0.23235521 -491.29488 0 328500 -491.29491 -491.29491 1.830021 1.333481 2.068859 2.0877232 -491.29491 0 328600 -491.29491 -491.29491 0.076058577 0.33375275 -0.10410295 -0.0014740693 -491.29491 0 328700 -491.29491 -491.29491 4.0447122e-06 -0.00080826007 0.00013336427 0.00068702994 -491.29491 0 328800 -491.29491 -491.29491 -1.0939559e-08 -7.163613e-07 -1.803075e-07 8.6385013e-07 -491.29491 0 328900 -491.29491 -491.29491 -5.1604455e-10 1.5972224e-09 -5.0157582e-09 1.8704022e-09 -491.29491 0 329000 -491.29491 -491.29491 1.3945971e-09 2.8353128e-10 4.0602511e-09 -1.5999094e-10 -491.29491 0 329045 -491.29491 -491.29491 2.0128299e-09 3.6859423e-10 3.848447e-09 1.8214486e-09 -491.29491 0 Loop time of 24.2583 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.292313782 -491.294914702 -491.294914702 Force two-norm initial, final = 1.18373 4.35477e-12 Force max component initial, final = 0.860069 3.04665e-12 Final line search alpha, max atom move = 1 3.04665e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.796 | 21.796 | 21.796 | 0.0 | 89.85 Neigh | 0.71431 | 0.71431 | 0.71431 | 0.0 | 2.94 Comm | 0.47004 | 0.47004 | 0.47004 | 0.0 | 1.94 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.01 Other | | 1.276 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 329045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329045 -491.17535 -491.17535 246.39672 -867.25543 416.63096 1189.8146 -491.17535 0 329100 -491.17827 -491.17827 0.54978309 -40.969764 68.176642 -25.557529 -491.17827 0 329200 -491.17836 -491.17836 0.051200139 -0.71142953 3.0507355 -2.1857056 -491.17836 0 329300 -491.17836 -491.17836 -0.09768301 0.69030874 -2.935293 1.9519353 -491.17836 0 329400 -491.17836 -491.17836 0.26653113 0.28041784 0.17150204 0.34767353 -491.17836 0 329500 -491.17836 -491.17836 0.38438202 0.40850734 0.22376533 0.52087338 -491.17836 0 329600 -491.17836 -491.17836 0.025207 0.040833117 0.04451994 -0.009732058 -491.17836 0 329700 -491.17836 -491.17836 0.0015242103 -0.00048892488 0.0081600687 -0.0030985127 -491.17836 0 329800 -491.17836 -491.17836 -5.495039e-05 -0.00037257852 -0.00086028108 0.0010680084 -491.17836 0 329900 -491.17836 -491.17836 -3.4643621e-08 -2.2507225e-08 -6.2180132e-08 -1.9243505e-08 -491.17836 0 330000 -491.17836 -491.17836 1.6845607e-09 -5.8736592e-09 1.8422065e-09 9.0851348e-09 -491.17836 0 330025 -491.17836 -491.17836 -1.3893381e-09 -7.8664093e-12 -2.313909e-09 -1.846239e-09 -491.17836 0 Loop time of 33.2531 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.175345537 -491.178358936 -491.178358936 Force two-norm initial, final = 1.25295 3.32306e-12 Force max component initial, final = 0.94211 1.83212e-12 Final line search alpha, max atom move = 1 1.83212e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.069 | 30.069 | 30.069 | 0.0 | 90.42 Neigh | 0.75736 | 0.75736 | 0.75736 | 0.0 | 2.28 Comm | 0.78486 | 0.78486 | 0.78486 | 0.0 | 2.36 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.0022926 | 0.0022926 | 0.0022926 | 0.0 | 0.01 Other | | 1.639 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330025 -491.06033 -491.06033 249.06424 -817.68734 375.14146 1189.7386 -491.06033 0 330100 -491.06322 -491.06322 19.613722 -1.5600619 29.961092 30.440136 -491.06322 0 330200 -491.06325 -491.06325 -0.8084659 3.8274202 -0.95608553 -5.2967324 -491.06325 0 330300 -491.06325 -491.06325 0.0074300816 0.020041291 0.0056666915 -0.0034177371 -491.06325 0 330400 -491.06325 -491.06325 0.0002458444 0.0018121161 0.00063792094 -0.0017125038 -491.06325 0 330500 -491.06325 -491.06325 -0.00015117146 1.8141616e-05 -0.00048060516 8.9491797e-06 -491.06325 0 330574 -491.06325 -491.06325 -0.00013997379 -0.00015684194 -0.00012303395 -0.00014004547 -491.06325 0 Loop time of 18.833 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 = -491.060333697 -491.0632478 -491.0632478 Force two-norm initial, final = 1.22271 2.59021e-07 Force max component initial, final = 0.94219 1.24263e-07 Final line search alpha, max atom move = 1 1.24263e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.085 | 17.085 | 17.085 | 0.0 | 90.72 Neigh | 0.4792 | 0.4792 | 0.4792 | 0.0 | 2.54 Comm | 0.43185 | 0.43185 | 0.43185 | 0.0 | 2.29 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.01 Other | | 0.8352 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 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 : 330574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330574 -490.95605 -490.95605 226.40844 -724.89551 317.92963 1086.1912 -490.95605 0 330600 -490.95825 -490.95825 -33.667947 -90.174082 -7.1800694 -3.6496898 -490.95825 0 330700 -490.95844 -490.95844 9.1357657 -5.3209139 9.2409377 23.487273 -490.95844 0 330800 -490.95845 -490.95845 0.07676945 0.23015771 0.48860417 -0.48845353 -490.95845 0 330900 -490.95845 -490.95845 0.12506656 0.12989471 -0.12938253 0.37468749 -490.95845 0 331000 -490.95845 -490.95845 -0.0008383443 -0.006386465 0.0084931021 -0.0046216699 -490.95845 0 331100 -490.95845 -490.95845 0.00054381541 0.00040148797 0.00075615126 0.00047380701 -490.95845 0 331200 -490.95845 -490.95845 1.5084773e-07 9.4500835e-08 1.840781e-07 1.7396426e-07 -490.95845 0 331224 -490.95845 -490.95845 -2.6156551e-07 -2.4671009e-07 -2.2381243e-07 -3.1417402e-07 -490.95845 0 Loop time of 22.4062 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 = -490.956050651 -490.958447633 -490.958447633 Force two-norm initial, final = 1.10264 4.56695e-10 Force max component initial, final = 0.86032 2.48814e-10 Final line search alpha, max atom move = 1 2.48814e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.928 | 19.928 | 19.928 | 0.0 | 88.94 Neigh | 0.77294 | 0.77294 | 0.77294 | 0.0 | 3.45 Comm | 0.54326 | 0.54326 | 0.54326 | 0.0 | 2.42 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.01 Other | | 1.16 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331224 -490.86916 -490.86916 189.98364 -595.16692 254.13016 910.98768 -490.86916 0 331300 -490.87079 -490.87079 -16.826415 -25.821187 -7.7696018 -16.888456 -490.87079 0 331400 -490.87082 -490.87082 1.278589 6.6221852 0.90448608 -3.6909044 -490.87082 0 331500 -490.87082 -490.87082 0.0014944088 -0.0038962446 0.013187448 -0.0048079775 -490.87082 0 331600 -490.87082 -490.87082 -5.2110697e-06 -0.00011230098 0.00010631285 -9.6450788e-06 -490.87082 0 331700 -490.87082 -490.87082 -1.8486857e-07 -5.9667435e-08 -2.6278755e-07 -2.3215071e-07 -490.87082 0 331800 -490.87082 -490.87082 1.2782139e-08 1.764719e-09 1.5246341e-08 2.1335358e-08 -490.87082 0 331839 -490.87082 -490.87082 9.2084777e-09 5.0029445e-09 1.0231542e-08 1.2390946e-08 -490.87082 0 Loop time of 20.8731 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.869155096 -490.870820616 -490.870820616 Force two-norm initial, final = 0.917224 1.60281e-11 Force max component initial, final = 0.721654 9.81482e-12 Final line search alpha, max atom move = 1 9.81482e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.029 | 19.029 | 19.029 | 0.0 | 91.17 Neigh | 0.39132 | 0.39132 | 0.39132 | 0.0 | 1.87 Comm | 0.42441 | 0.42441 | 0.42441 | 0.0 | 2.03 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.01 Other | | 1.027 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 331839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331839 -490.80434 -490.80434 143.44804 -439.29896 182.24038 687.4027 -490.80434 0 331900 -490.80526 -490.80526 -9.2105593 10.39378 -2.2214746 -35.803983 -490.80526 0 332000 -490.80528 -490.80528 -0.63180101 -3.291412 0.59360864 0.80240036 -490.80528 0 332100 -490.80528 -490.80528 -0.29811924 -2.0729998 0.79434965 0.38429244 -490.80528 0 332200 -490.80528 -490.80528 -0.011766987 0.031304536 0.040789684 -0.10739518 -490.80528 0 332300 -490.80528 -490.80528 -0.0020830676 -0.0027328913 -0.0025658344 -0.000950477 -490.80528 0 332400 -490.80528 -490.80528 -3.5390558e-06 -1.0410371e-06 -9.7532835e-06 1.7715333e-07 -490.80528 0 332500 -490.80528 -490.80528 -3.2485726e-08 1.4694886e-07 -3.0874511e-09 -2.4131859e-07 -490.80528 0 332561 -490.80528 -490.80528 -4.1182085e-08 -2.5601393e-08 -2.9304034e-08 -6.8640828e-08 -490.80528 0 Loop time of 24.4328 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.804341942 -490.805276927 -490.805276927 Force two-norm initial, final = 0.686203 6.2928e-11 Force max component initial, final = 0.544604 5.43781e-11 Final line search alpha, max atom move = 1 5.43781e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.328 | 22.328 | 22.328 | 0.0 | 91.39 Neigh | 0.40427 | 0.40427 | 0.40427 | 0.0 | 1.65 Comm | 0.50181 | 0.50181 | 0.50181 | 0.0 | 2.05 Output | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.09 Modify | 0.0017526 | 0.0017526 | 0.0017526 | 0.0 | 0.01 Other | | 1.176 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 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 : 332561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332561 -490.76473 -490.76473 87.657766 -265.04144 109.22419 418.79055 -490.76473 0 332600 -490.76506 -490.76506 18.366552 45.774189 11.472464 -2.1469975 -490.76506 0 332700 -490.76508 -490.76508 -3.3327263 -2.7597063 0.19166387 -7.4301366 -490.76508 0 332800 -490.76508 -490.76508 -0.0038845034 0.0017364007 -0.018873723 0.005483812 -490.76508 0 332900 -490.76508 -490.76508 -0.00094330898 -0.0019672799 -0.0011552353 0.00029258829 -490.76508 0 333000 -490.76508 -490.76508 9.7930699e-06 5.4145351e-06 1.4997018e-05 8.9676565e-06 -490.76508 0 333100 -490.76508 -490.76508 2.0307306e-08 2.3809592e-09 6.6013087e-08 -7.4721272e-09 -490.76508 0 333129 -490.76508 -490.76508 7.8845872e-09 -4.7656032e-09 1.9613593e-08 8.8057721e-09 -490.76508 0 Loop time of 19.4107 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.764726155 -490.765082359 -490.765082359 Force two-norm initial, final = 0.417145 1.99408e-11 Force max component initial, final = 0.331823 1.55408e-11 Final line search alpha, max atom move = 1 1.55408e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.754 | 17.754 | 17.754 | 0.0 | 91.47 Neigh | 0.41098 | 0.41098 | 0.41098 | 0.0 | 2.12 Comm | 0.3137 | 0.3137 | 0.3137 | 0.0 | 1.62 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.11 Other | | 0.9095 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 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 : 333129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333129 -490.75206 -490.75206 31.315833 -80.849334 38.631338 136.1655 -490.75206 0 333200 -490.7521 -490.7521 1.1431182 0.96762484 5.1962113 -2.7344817 -490.7521 0 333300 -490.75211 -490.75211 1.1591177 0.69906754 0.93551084 1.8427747 -490.75211 0 333400 -490.75211 -490.75211 -0.17352126 -0.25847586 -0.13469125 -0.12739668 -490.75211 0 333500 -490.75211 -490.75211 0.075708405 0.22227105 -0.063609154 0.068463318 -490.75211 0 333600 -490.75211 -490.75211 0.0055836151 -0.0051024743 0.017194629 0.0046586904 -490.75211 0 333700 -490.75211 -490.75211 1.7178239e-05 -1.4388177e-05 -0.0004864672 0.0005523901 -490.75211 0 333800 -490.75211 -490.75211 8.6490357e-08 -1.6266236e-07 9.1199187e-07 -4.8985845e-07 -490.75211 0 333900 -490.75211 -490.75211 4.9063326e-10 1.1196359e-07 -6.7122056e-08 -4.3369634e-08 -490.75211 0 333915 -490.75211 -490.75211 -2.7107231e-08 -3.0095201e-08 -3.149128e-08 -1.9735213e-08 -490.75211 0 Loop time of 27.9887 on 1 procs for 786 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.752057024 -490.752105615 -490.752105615 Force two-norm initial, final = 0.135498 5.56709e-11 Force max component initial, final = 0.107895 2.49533e-11 Final line search alpha, max atom move = 1 2.49533e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.833 | 25.833 | 25.833 | 0.0 | 92.30 Neigh | 0.23297 | 0.23297 | 0.23297 | 0.0 | 0.83 Comm | 0.39851 | 0.39851 | 0.39851 | 0.0 | 1.42 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.022466 | 0.022466 | 0.022466 | 0.0 | 0.08 Other | | 1.501 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 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 : 333915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333915 -490.76688 -490.76688 -28.867499 100.8211 -38.912789 -148.51081 -490.76688 0 334000 -490.76694 -490.76694 -1.5084754 -10.615803 -0.81609976 6.9064766 -490.76694 0 334100 -490.76694 -490.76694 0.69012139 0.99789506 0.2075604 0.86490869 -490.76694 0 334200 -490.76694 -490.76694 -0.30005447 -0.054764101 -0.21209144 -0.63330786 -490.76694 0 334300 -490.76694 -490.76694 -0.0098114341 -0.0075927634 -0.01060472 -0.011236819 -490.76694 0 334352 -490.76694 -490.76694 -0.0011547091 -0.0018389777 0.00036328266 -0.0019884323 -490.76694 0 Loop time of 15.4747 on 1 procs for 437 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 = -490.766878918 -490.766936814 -490.766936814 Force two-norm initial, final = 0.152309 2.4784e-06 Force max component initial, final = 0.11768 1.57566e-06 Final line search alpha, max atom move = 1 1.57566e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.282 | 14.282 | 14.282 | 0.0 | 92.29 Neigh | 0.17414 | 0.17414 | 0.17414 | 0.0 | 1.13 Comm | 0.3369 | 0.3369 | 0.3369 | 0.0 | 2.18 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.033656 | 0.033656 | 0.033656 | 0.0 | 0.22 Other | | 0.6479 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 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 : 334352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334352 -490.80852 -490.80852 -89.7868 274.61225 -114.04354 -429.92911 -490.80852 0 334400 -490.80889 -490.80889 0.13757443 -18.694794 2.0896644 17.017853 -490.80889 0 334500 -490.8089 -490.8089 -0.20208811 -0.69007124 -0.72364273 0.80744964 -490.8089 0 334600 -490.8089 -490.8089 -0.24898998 0.44367506 0.065847797 -1.2564928 -490.8089 0 334700 -490.8089 -490.8089 -0.12084052 -0.095266623 -0.64991337 0.38265844 -490.8089 0 334800 -490.8089 -490.8089 -0.00050468458 -0.0041731142 0.019795866 -0.017136805 -490.8089 0 334833 -490.8089 -490.8089 0.00017541098 -0.0061519401 0.0061519865 0.00052618653 -490.8089 0 Loop time of 17.3775 on 1 procs for 481 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.808520867 -490.808903862 -490.808903862 Force two-norm initial, final = 0.429561 7.13372e-06 Force max component initial, final = 0.340669 4.87466e-06 Final line search alpha, max atom move = 1 4.87466e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.582 | 15.582 | 15.582 | 0.0 | 89.67 Neigh | 0.53051 | 0.53051 | 0.53051 | 0.0 | 3.05 Comm | 0.33335 | 0.33335 | 0.33335 | 0.0 | 1.92 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.017509 | 0.017509 | 0.017509 | 0.0 | 0.10 Other | | 0.9137 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 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 : 334833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334833 -490.87512 -490.87512 -137.91327 446.65688 -181.16609 -679.2306 -490.87512 0 334900 -490.87605 -490.87605 19.896756 25.169147 26.827957 7.6931642 -490.87605 0 335000 -490.87607 -490.87607 -0.030812977 -0.33420576 -1.1948983 1.4366651 -490.87607 0 335100 -490.87607 -490.87607 -0.074766532 0.0020474846 -0.20756476 -0.018782319 -490.87607 0 335200 -490.87607 -490.87607 0.0025548501 0.0084475289 -0.0077093578 0.0069263792 -490.87607 0 335300 -490.87607 -490.87607 1.0369164e-05 1.5566055e-05 1.4493776e-05 1.0476605e-06 -490.87607 0 335400 -490.87607 -490.87607 8.9000685e-09 1.6456802e-07 -2.8342011e-07 1.4555229e-07 -490.87607 0 335496 -490.87607 -490.87607 -5.5927487e-09 -2.9157421e-09 -5.3009852e-09 -8.5615187e-09 -490.87607 0 Loop time of 23.9565 on 1 procs for 663 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.875116439 -490.87607196 -490.87607196 Force two-norm initial, final = 0.683756 1.00891e-11 Force max component initial, final = 0.538179 6.78406e-12 Final line search alpha, max atom move = 1 6.78406e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.628 | 21.628 | 21.628 | 0.0 | 90.28 Neigh | 0.62784 | 0.62784 | 0.62784 | 0.0 | 2.62 Comm | 0.5275 | 0.5275 | 0.5275 | 0.0 | 2.20 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.01 Other | | 1.171 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335496 -490.96336 -490.96336 -183.19976 590.09036 -247.11648 -892.57315 -490.96336 0 335500 -490.9644 -490.9644 325.04301 479.82591 67.217384 428.08575 -490.9644 0 335600 -490.96502 -490.96502 -2.7629864 -4.717388 -2.2692519 -1.3023193 -490.96502 0 335700 -490.96502 -490.96502 -2.2805016 -0.56914288 -0.41659465 -5.8557672 -490.96502 0 335800 -490.96502 -490.96502 -0.57269388 0.39613385 -1.7175538 -0.3966617 -490.96502 0 335900 -490.96502 -490.96502 0.010089032 -0.15597425 0.11574859 0.070492761 -490.96502 0 336000 -490.96502 -490.96502 0.00043295272 0.0011934688 0.0047244579 -0.0046190685 -490.96502 0 336100 -490.96502 -490.96502 2.8277357e-06 2.4311441e-06 3.6920951e-06 2.359968e-06 -490.96502 0 336200 -490.96502 -490.96502 1.3707727e-07 5.0937004e-07 2.0508294e-07 -3.0322118e-07 -490.96502 0 336300 -490.96502 -490.96502 -3.5610776e-08 -1.6479848e-08 -4.0281183e-08 -5.0071296e-08 -490.96502 0 336400 -490.96502 -490.96502 9.8593007e-09 7.1819932e-09 1.7464142e-08 4.9317668e-09 -490.96502 0 336468 -490.96502 -490.96502 -1.6893563e-08 -7.2039732e-09 -2.5318838e-08 -1.8157877e-08 -490.96502 0 Loop time of 34.8168 on 1 procs for 972 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.963355388 -490.965024699 -490.965024699 Force two-norm initial, final = 0.901212 2.58213e-11 Force max component initial, final = 0.707152 2.00588e-11 Final line search alpha, max atom move = 1 2.00588e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.855 | 31.855 | 31.855 | 0.0 | 91.49 Neigh | 0.74292 | 0.74292 | 0.74292 | 0.0 | 2.13 Comm | 0.59092 | 0.59092 | 0.59092 | 0.0 | 1.70 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.0023201 | 0.0023201 | 0.0023201 | 0.0 | 0.01 Other | | 1.625 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336468 -491.06836 -491.06836 -219.64155 708.65056 -310.01438 -1057.5608 -491.06836 0 336500 -491.07055 -491.07055 -86.528347 -172.42709 48.279296 -135.43725 -491.07055 0 336600 -491.07072 -491.07072 4.9139603 10.403018 -3.9747888 8.3136514 -491.07072 0 336700 -491.07072 -491.07072 -0.061328098 0.05404449 -0.099733761 -0.13829502 -491.07072 0 336800 -491.07072 -491.07072 -0.084097887 -0.2717109 0.29404437 -0.27462713 -491.07072 0 336900 -491.07072 -491.07072 0.016794194 -0.15459175 0.052050853 0.15292348 -491.07072 0 337000 -491.07072 -491.07072 -0.00011908205 -0.0010899641 0.0002393899 0.00049332807 -491.07072 0 337100 -491.07072 -491.07072 -2.9105817e-05 0.00035680545 -7.4412596e-05 -0.00036971031 -491.07072 0 337199 -491.07072 -491.07072 -3.7806505e-07 -9.8865046e-06 1.1269009e-05 -2.5167e-06 -491.07072 0 Loop time of 26.1439 on 1 procs for 731 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.068357762 -491.070721542 -491.070721542 Force two-norm initial, final = 1.07439 1.5155e-08 Force max component initial, final = 0.837763 8.92683e-09 Final line search alpha, max atom move = 1 8.92683e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.214 | 23.214 | 23.214 | 0.0 | 88.79 Neigh | 1.1789 | 1.1789 | 1.1789 | 0.0 | 4.51 Comm | 0.61241 | 0.61241 | 0.61241 | 0.0 | 2.34 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0017176 | 0.0017176 | 0.0017176 | 0.0 | 0.01 Other | | 1.137 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337199 -491.18334 -491.18334 -237.59015 784.82752 -358.44795 -1139.15 -491.18334 0 337200 -491.18363 -491.18363 194.9399 272.96753 36.205136 275.64703 -491.18363 0 337300 -491.18616 -491.18616 -7.9822284 -31.469813 -0.33702269 7.86015 -491.18616 0 337400 -491.18617 -491.18617 1.0836984 -0.51166204 1.1822137 2.5805435 -491.18617 0 337500 -491.18617 -491.18617 -0.16932286 1.1806301 -1.8542931 0.16569437 -491.18617 0 337600 -491.18617 -491.18617 -0.37891701 -0.50842031 -0.30868761 -0.31964312 -491.18617 0 337700 -491.18617 -491.18617 0.042855829 0.021367397 0.070053072 0.037147017 -491.18617 0 337800 -491.18617 -491.18617 -0.0028860797 0.014309348 -0.042363453 0.019395866 -491.18617 0 337900 -491.18617 -491.18617 -0.004610025 -0.0093759211 0.0035336457 -0.0079877996 -491.18617 0 338000 -491.18617 -491.18617 -3.0317455e-07 -4.8343454e-06 5.8075896e-06 -1.8827679e-06 -491.18617 0 338054 -491.18617 -491.18617 -1.3344533e-09 -9.3985994e-10 3.5240171e-09 -6.5875172e-09 -491.18617 0 Loop time of 29.2005 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.183337197 -491.186171351 -491.186171351 Force two-norm initial, final = 1.17143 5.20626e-11 Force max component initial, final = 0.902265 8.86607e-12 Final line search alpha, max atom move = 1 8.86607e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.501 | 26.501 | 26.501 | 0.0 | 90.76 Neigh | 0.77194 | 0.77194 | 0.77194 | 0.0 | 2.64 Comm | 0.41344 | 0.41344 | 0.41344 | 0.0 | 1.42 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0019939 | 0.0019939 | 0.0019939 | 0.0 | 0.01 Other | | 1.512 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 338054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338054 -491.29948 -491.29948 -236.98823 821.48243 -397.89807 -1134.5491 -491.29948 0 338100 -491.30222 -491.30222 27.058158 181.89272 -7.1845762 -93.533669 -491.30222 0 338200 -491.30238 -491.30238 -5.3682799 -10.431349 -0.56853992 -5.104951 -491.30238 0 338300 -491.30238 -491.30238 -0.39018137 1.3238778 -3.0791215 0.58469961 -491.30238 0 338400 -491.30238 -491.30238 -0.013297894 -0.080685796 0.093447355 -0.05265524 -491.30238 0 338500 -491.30238 -491.30238 0.00096945978 -0.00016204973 0.0014221783 0.0016482508 -491.30238 0 338574 -491.30238 -491.30238 0.00030195776 0.00026408239 0.00035791187 0.00028387904 -491.30238 0 Loop time of 18.1255 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 = -491.299483278 -491.302376738 -491.302376738 Force two-norm initial, final = 1.19236 4.80175e-07 Force max component initial, final = 0.898482 2.8345e-07 Final line search alpha, max atom move = 1 2.8345e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.145 | 16.145 | 16.145 | 0.0 | 89.07 Neigh | 0.81709 | 0.81709 | 0.81709 | 0.0 | 4.51 Comm | 0.32078 | 0.32078 | 0.32078 | 0.0 | 1.77 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.01 Other | | 0.8416 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338574 -491.40602 -491.40602 -215.43283 810.23965 -422.65254 -1033.8856 -491.40602 0 338600 -491.40828 -491.40828 -31.078659 -63.915161 -22.902175 -6.4186395 -491.40828 0 338700 -491.40849 -491.40849 -1.3691294 -1.3294375 -1.4106113 -1.3673394 -491.40849 0 338800 -491.40849 -491.40849 -0.72248666 -2.1081748 0.36577506 -0.42506028 -491.40849 0 338900 -491.40849 -491.40849 0.10771922 0.21664437 0.1407317 -0.034218411 -491.40849 0 339000 -491.40849 -491.40849 -9.5263607e-05 -0.0045743255 0.0043226646 -3.4129921e-05 -491.40849 0 339100 -491.40849 -491.40849 1.0407975e-06 -2.680923e-07 4.8820948e-07 2.9022754e-06 -491.40849 0 339200 -491.40849 -491.40849 -4.1228468e-09 -6.2791968e-09 5.5169882e-09 -1.1606332e-08 -491.40849 0 339271 -491.40849 -491.40849 -4.9426216e-09 -3.5220875e-08 9.3464635e-09 1.1046547e-08 -491.40849 0 Loop time of 23.8387 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 = -491.406018512 -491.408488735 -491.408488735 Force two-norm initial, final = 1.12725 3.17169e-11 Force max component initial, final = 0.818641 2.78753e-11 Final line search alpha, max atom move = 1 2.78753e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.598 | 21.598 | 21.598 | 0.0 | 90.60 Neigh | 0.4997 | 0.4997 | 0.4997 | 0.0 | 2.10 Comm | 0.43949 | 0.43949 | 0.43949 | 0.0 | 1.84 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.01 Other | | 1.3 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 339271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339271 -491.49098 -491.49098 -168.42124 738.29251 -426.35168 -817.20455 -491.49098 0 339300 -491.49239 -491.49239 -63.668333 -100.14792 -79.929824 -10.927255 -491.49239 0 339400 -491.49259 -491.49259 0.73791794 1.4227839 1.5118849 -0.72091503 -491.49259 0 339500 -491.49259 -491.49259 0.019989432 0.25955783 0.12317213 -0.32276166 -491.49259 0 339600 -491.49259 -491.49259 0.021422719 0.018102245 0.018761605 0.027404308 -491.49259 0 339700 -491.49259 -491.49259 -0.00021623049 -0.00043815404 6.0970531e-05 -0.00027150796 -491.49259 0 339800 -491.49259 -491.49259 4.8262956e-09 1.3950123e-09 -1.0232059e-08 2.3315933e-08 -491.49259 0 339900 -491.49259 -491.49259 3.6226999e-09 5.3868446e-09 1.120327e-09 4.3609282e-09 -491.49259 0 339994 -491.49259 -491.49259 3.6406809e-09 1.5800255e-08 8.0875101e-10 -5.6869633e-09 -491.49259 0 Loop time of 24.6228 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.490979244 -491.492594884 -491.492594884 Force two-norm initial, final = 0.96083 1.35051e-11 Force max component initial, final = 0.646984 1.25039e-11 Final line search alpha, max atom move = 1 1.25039e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.375 | 22.375 | 22.375 | 0.0 | 90.87 Neigh | 0.50496 | 0.50496 | 0.50496 | 0.0 | 2.05 Comm | 0.44123 | 0.44123 | 0.44123 | 0.0 | 1.79 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.01 Other | | 1.299 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 339994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339994 -491.54243 -491.54243 -100.23512 602.69747 -412.44143 -490.96141 -491.54243 0 340000 -491.54288 -491.54288 -64.111327 1.8416798 -24.732971 -169.44269 -491.54288 0 340100 -491.54309 -491.54309 -14.383752 -9.9204064 -19.997396 -13.233455 -491.54309 0 340200 -491.54309 -491.54309 -0.50392336 0.64379908 -0.80735582 -1.3482133 -491.54309 0 340300 -491.54309 -491.54309 -0.08427941 -0.14160704 0.040622015 -0.15185321 -491.54309 0 340352 -491.54309 -491.54309 -0.027942619 -0.027234119 -0.018785125 -0.037808612 -491.54309 0 Loop time of 12.4454 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.54243225 -491.543092655 -491.543092655 Force two-norm initial, final = 0.709902 3.99052e-05 Force max component initial, final = 0.477109 2.99323e-05 Final line search alpha, max atom move = 1 2.99323e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.233 | 11.233 | 11.233 | 0.0 | 90.26 Neigh | 0.37103 | 0.37103 | 0.37103 | 0.0 | 2.98 Comm | 0.2227 | 0.2227 | 0.2227 | 0.0 | 1.79 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.01 Other | | 0.6174 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 340352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340352 -491.55062 -491.55062 -15.333363 410.20306 -372.56814 -83.635004 -491.55062 0 340400 -491.55072 -491.55072 -2.7463214 17.409349 -20.714382 -4.9339308 -491.55072 0 340500 -491.55072 -491.55072 0.33817816 5.8387434 -5.0672536 0.24304463 -491.55072 0 340600 -491.55072 -491.55072 0.065299709 -0.73142114 0.78656337 0.14075689 -491.55072 0 340700 -491.55072 -491.55072 0.06334847 0.77869651 -0.47389894 -0.11475216 -491.55072 0 340800 -491.55072 -491.55072 0.0057195942 -0.06582633 0.019587674 0.063397439 -491.55072 0 340889 -491.55072 -491.55072 8.0707277e-06 -2.561341e-06 9.8253289e-06 1.6948195e-05 -491.55072 0 Loop time of 18.1187 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.550622236 -491.550723811 -491.550723811 Force two-norm initial, final = 0.445471 7.37026e-08 Force max component initial, final = 0.324707 1.67883e-08 Final line search alpha, max atom move = 1 1.67883e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.576 | 16.576 | 16.576 | 0.0 | 91.49 Neigh | 0.21841 | 0.21841 | 0.21841 | 0.0 | 1.21 Comm | 0.23923 | 0.23923 | 0.23923 | 0.0 | 1.32 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.021608 | 0.021608 | 0.021608 | 0.0 | 0.12 Other | | 1.063 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340889 -491.51032 -491.51032 83.12799 174.67316 -317.69063 392.40143 -491.51032 0 340900 -491.51062 -491.51062 -28.436828 -105.54392 -27.587715 47.821154 -491.51062 0 341000 -491.5107 -491.5107 -2.1104331 -1.1199086 -4.3173728 -0.89401781 -491.5107 0 341100 -491.5107 -491.5107 0.17331417 -1.3236819 0.98178866 0.86183576 -491.5107 0 341200 -491.5107 -491.5107 -0.0011098508 -0.00035844751 0.00016426895 -0.0031353739 -491.5107 0 341300 -491.5107 -491.5107 -0.00012916337 -5.3477103e-05 -0.00020164424 -0.00013236876 -491.5107 0 341376 -491.5107 -491.5107 6.8322017e-09 9.2057377e-09 -4.4033096e-11 1.1334901e-08 -491.5107 0 Loop time of 16.5862 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.510318223 -491.510704561 -491.510704561 Force two-norm initial, final = 0.43753 9.90251e-11 Force max component initial, final = 0.310613 2.30119e-11 Final line search alpha, max atom move = 1 2.30119e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.977 | 14.977 | 14.977 | 0.0 | 90.29 Neigh | 0.45537 | 0.45537 | 0.45537 | 0.0 | 2.75 Comm | 0.31661 | 0.31661 | 0.31661 | 0.0 | 1.91 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.01 Other | | 0.8364 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9223 ave 9223 max 9223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 341376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341376 -491.42231 -491.42231 177.89878 -71.973324 -252.12264 857.79231 -491.42231 0 341400 -491.42377 -491.42377 121.9482 80.679923 206.80774 78.356936 -491.42377 0 341500 -491.42394 -491.42394 1.2709341 5.0922902 -3.5927384 2.3132506 -491.42394 0 341600 -491.42394 -491.42394 -1.5455776 -1.8782357 -0.29628279 -2.4622143 -491.42394 0 341700 -491.42394 -491.42394 -0.94898323 0.2139711 -1.7348 -1.3261208 -491.42394 0 341800 -491.42394 -491.42394 -0.24972993 -0.28792955 -1.0780771 0.61681687 -491.42394 0 341900 -491.42394 -491.42394 -0.0055852148 -0.017076142 -0.047503107 0.047823604 -491.42394 0 342000 -491.42394 -491.42394 -0.012440876 -0.00749835 -0.007573066 -0.022251213 -491.42394 0 342100 -491.42394 -491.42394 -6.3546509e-05 0.0019253526 -0.001640125 -0.00047586706 -491.42394 0 342200 -491.42394 -491.42394 -1.9909547e-05 -2.25763e-05 -2.178977e-05 -1.5362571e-05 -491.42394 0 342300 -491.42394 -491.42394 2.9875353e-08 -4.3823328e-09 2.3037641e-08 7.0970751e-08 -491.42394 0 342373 -491.42394 -491.42394 -1.2563549e-08 -1.3302994e-08 -1.8519121e-08 -5.8685314e-09 -491.42394 0 Loop time of 33.6516 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 = -491.422313106 -491.423938103 -491.423938103 Force two-norm initial, final = 0.74841 2.27923e-11 Force max component initial, final = 0.679034 1.46623e-11 Final line search alpha, max atom move = 1 1.46623e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.818 | 30.818 | 30.818 | 0.0 | 91.58 Neigh | 0.5899 | 0.5899 | 0.5899 | 0.0 | 1.75 Comm | 0.6083 | 0.6083 | 0.6083 | 0.0 | 1.81 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.022586 | 0.022586 | 0.022586 | 0.0 | 0.07 Other | | 1.612 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342373 -491.29331 -491.29331 267.64007 -301.35819 -182.89944 1287.1778 -491.29331 0 342400 -491.29652 -491.29652 53.11611 29.787106 82.255743 47.305482 -491.29652 0 342500 -491.2968 -491.2968 -9.3638292 -9.5302833 -15.168844 -3.3923599 -491.2968 0 342600 -491.2968 -491.2968 0.1729852 1.6893507 -1.5710302 0.40063512 -491.2968 0 342700 -491.2968 -491.2968 -1.5782659 -1.4120151 -2.4230038 -0.89977879 -491.2968 0 342800 -491.2968 -491.2968 0.55952537 0.94409786 0.89045811 -0.15597987 -491.2968 0 342900 -491.2968 -491.2968 -0.025332939 0.0097221506 0.12411621 -0.20983717 -491.2968 0 343000 -491.2968 -491.2968 -0.034217861 -0.1126583 -0.079517482 0.089522199 -491.2968 0 343100 -491.2968 -491.2968 -0.0015157856 0.012510026 -0.071579239 0.054521856 -491.2968 0 343200 -491.2968 -491.2968 -2.7602118e-05 9.8233636e-05 -0.00015514666 -2.5893326e-05 -491.2968 0 343300 -491.2968 -491.2968 6.6636186e-06 6.6907846e-06 7.0378793e-06 6.2621917e-06 -491.2968 0 343400 -491.2968 -491.2968 -7.3543839e-08 -1.3442518e-07 -1.5294099e-07 6.673465e-08 -491.2968 0 343440 -491.2968 -491.2968 2.3704946e-08 -1.2028491e-09 -1.2877578e-08 8.5195264e-08 -491.2968 0 Loop time of 36.2078 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 = energy tolerance Energy initial, next-to-last, final = -491.293313778 -491.296797602 -491.296797602 Force two-norm initial, final = 1.11265 6.93024e-11 Force max component initial, final = 1.01905 6.74372e-11 Final line search alpha, max atom move = 1 6.74372e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.193 | 33.193 | 33.193 | 0.0 | 91.67 Neigh | 0.52728 | 0.52728 | 0.52728 | 0.0 | 1.46 Comm | 0.77711 | 0.77711 | 0.77711 | 0.0 | 2.15 Output | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.00 Modify | 0.022841 | 0.022841 | 0.022841 | 0.0 | 0.06 Other | | 1.687 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343440 -491.13425 -491.13425 337.34438 -498.60041 -111.72683 1622.3604 -491.13425 0 343500 -491.1394 -491.1394 -3.6733533 -2.9012127 -6.7619599 -1.3568872 -491.1394 0 343600 -491.1396 -491.1396 -3.1144631 -3.9565444 -1.7609092 -3.6259356 -491.1396 0 343700 -491.1396 -491.1396 0.105598 0.078061632 0.1077678 0.13096457 -491.1396 0 343800 -491.1396 -491.1396 0.041465241 0.042616418 0.041867652 0.039911654 -491.1396 0 343900 -491.1396 -491.1396 1.4168961e-06 -1.9143482e-07 6.3238612e-07 3.8097369e-06 -491.1396 0 344000 -491.1396 -491.1396 1.9791407e-08 2.5230694e-08 -1.7835434e-08 5.1978962e-08 -491.1396 0 344016 -491.1396 -491.1396 -4.0064022e-09 -1.0769997e-08 -6.3249253e-09 5.075716e-09 -491.1396 0 Loop time of 19.8646 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.134248014 -491.139603688 -491.139603688 Force two-norm initial, final = 1.41535 1.63542e-11 Force max component initial, final = 1.28461 8.53148e-12 Final line search alpha, max atom move = 1 8.53148e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.865 | 17.865 | 17.865 | 0.0 | 89.93 Neigh | 0.69646 | 0.69646 | 0.69646 | 0.0 | 3.51 Comm | 0.33402 | 0.33402 | 0.33402 | 0.0 | 1.68 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.01 Other | | 0.9677 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 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 : 344016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344016 -490.95781 -490.95781 379.31273 -640.04187 -60.51151 1838.4916 -490.95781 0 344100 -490.96441 -490.96441 1.5828889 -115.3409 10.476693 109.61287 -490.96441 0 344200 -490.96447 -490.96447 1.2979148 -1.0359273 1.1245786 3.8050931 -490.96447 0 344300 -490.96447 -490.96447 -0.3836364 0.45052262 -0.73846874 -0.86296308 -490.96447 0 344400 -490.96447 -490.96447 -0.10785528 -0.078719644 -0.091362823 -0.15348338 -490.96447 0 344500 -490.96447 -490.96447 0.00052992298 -0.0002646031 0.0048236775 -0.0029693054 -490.96447 0 344600 -490.96447 -490.96447 -9.2736047e-06 -2.5691203e-06 -1.4425676e-05 -1.0826018e-05 -490.96447 0 344617 -490.96447 -490.96447 -1.1346755e-06 -4.6194964e-05 4.5198376e-05 -2.4074378e-06 -490.96447 0 Loop time of 20.8186 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 = -490.957806876 -490.964468095 -490.964468095 Force two-norm initial, final = 1.61802 5.16145e-08 Force max component initial, final = 1.45604 3.66035e-08 Final line search alpha, max atom move = 1 3.66035e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.405 | 18.405 | 18.405 | 0.0 | 88.41 Neigh | 0.74801 | 0.74801 | 0.74801 | 0.0 | 3.59 Comm | 0.43973 | 0.43973 | 0.43973 | 0.0 | 2.11 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.01 Other | | 1.224 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344617 -490.77614 -490.77614 397.39138 -724.50075 -18.651749 1935.3266 -490.77614 0 344700 -490.78322 -490.78322 -98.861755 -16.102537 -168.21529 -112.26744 -490.78322 0 344800 -490.78329 -490.78329 1.4922515 -2.4232273 3.5169527 3.383029 -490.78329 0 344900 -490.78329 -490.78329 2.7480559 3.3744782 3.034819 1.8348704 -490.78329 0 345000 -490.78329 -490.78329 -0.505083 -0.70776721 -0.42055193 -0.38692985 -490.78329 0 345100 -490.78329 -490.78329 -0.3836241 -0.67397656 -0.15402781 -0.32286793 -490.78329 0 345200 -490.78329 -490.78329 -0.0078484712 -0.014836811 0.0046964945 -0.013405097 -490.78329 0 345300 -490.78329 -490.78329 -0.0034203179 -0.00015868006 -0.019477109 0.0093748354 -490.78329 0 345400 -490.78329 -490.78329 -1.4077468e-06 -1.055971e-07 -1.9022239e-06 -2.2154195e-06 -490.78329 0 345500 -490.78329 -490.78329 -4.5997903e-09 2.6192699e-08 -2.8831178e-08 -1.1160892e-08 -490.78329 0 345557 -490.78329 -490.78329 -1.6539713e-08 -1.1136364e-08 -2.7701779e-08 -1.0780996e-08 -490.78329 0 Loop time of 32.463 on 1 procs for 940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.776143998 -490.783293471 -490.783293471 Force two-norm initial, final = 1.71421 2.74381e-11 Force max component initial, final = 1.53309 2.19481e-11 Final line search alpha, max atom move = 1 2.19481e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.636 | 29.636 | 29.636 | 0.0 | 91.29 Neigh | 1.0161 | 1.0161 | 1.0161 | 0.0 | 3.13 Comm | 0.5819 | 0.5819 | 0.5819 | 0.0 | 1.79 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.0021286 | 0.0021286 | 0.0021286 | 0.0 | 0.01 Other | | 1.227 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345557 -490.59977 -490.59977 392.65275 -749.34014 13.993435 1913.305 -490.59977 0 345600 -490.60628 -490.60628 13.363204 -69.705837 -30.203268 139.99872 -490.60628 0 345700 -490.60657 -490.60657 -2.4466096 28.169635 -14.111038 -21.398426 -490.60657 0 345800 -490.60658 -490.60658 -0.13111749 0.74479945 -1.5237759 0.38562396 -490.60658 0 345900 -490.60658 -490.60658 1.2744712 0.86598414 1.3197556 1.6376739 -490.60658 0 346000 -490.60658 -490.60658 0.038370772 0.060952108 0.018434314 0.035725894 -490.60658 0 346100 -490.60658 -490.60658 0.019286417 0.038043961 -0.0054592155 0.025274505 -490.60658 0 346200 -490.60658 -490.60658 0.00044633342 0.0014414012 -0.00066474108 0.00056234009 -490.60658 0 346300 -490.60658 -490.60658 -1.7493018e-07 2.9530328e-06 2.9031577e-06 -6.380981e-06 -490.60658 0 346332 -490.60658 -490.60658 -1.7887011e-07 -1.8542816e-07 -6.8369954e-08 -2.8281221e-07 -490.60658 0 Loop time of 26.7602 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.599773561 -490.606584838 -490.606584838 Force two-norm initial, final = 1.70262 2.76566e-10 Force max component initial, final = 1.51603 2.24053e-10 Final line search alpha, max atom move = 1 2.24053e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.033 | 24.033 | 24.033 | 0.0 | 89.81 Neigh | 0.92449 | 0.92449 | 0.92449 | 0.0 | 3.45 Comm | 0.58981 | 0.58981 | 0.58981 | 0.0 | 2.20 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.022242 | 0.022242 | 0.022242 | 0.0 | 0.08 Other | | 1.191 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346332 -490.43703 -490.43703 366.51928 -722.55868 32.732505 1789.384 -490.43703 0 346400 -490.44275 -490.44275 5.9314666 24.002389 -3.9642339 -2.2437558 -490.44275 0 346500 -490.44288 -490.44288 0.74179574 12.599659 4.6322088 -15.00648 -490.44288 0 346600 -490.44288 -490.44288 -0.34866528 -0.76863255 0.357327 -0.63469028 -490.44288 0 346700 -490.44288 -490.44288 -0.010649397 -0.10486951 -0.10542404 0.17834535 -490.44288 0 346800 -490.44288 -490.44288 -0.00082914949 -6.5493933e-05 -0.0018803059 -0.00054164864 -490.44288 0 346900 -490.44288 -490.44288 -9.0788578e-06 9.0079875e-06 -2.973452e-05 -6.5100411e-06 -490.44288 0 347000 -490.44288 -490.44288 -1.1513755e-08 -4.9549066e-08 -8.4183176e-08 9.9190977e-08 -490.44288 0 347064 -490.44288 -490.44288 -5.800728e-09 -7.6216831e-09 -1.4436865e-08 4.656364e-09 -490.44288 0 Loop time of 25.3111 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.437033303 -490.442880253 -490.442880253 Force two-norm initial, final = 1.59795 1.76844e-11 Force max component initial, final = 1.41821 1.1444e-11 Final line search alpha, max atom move = 1 1.1444e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.873 | 22.873 | 22.873 | 0.0 | 90.37 Neigh | 0.78974 | 0.78974 | 0.78974 | 0.0 | 3.12 Comm | 0.62146 | 0.62146 | 0.62146 | 0.0 | 2.46 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.022077 | 0.022077 | 0.022077 | 0.0 | 0.09 Other | | 1.004 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347064 -490.29424 -490.29424 322.54913 -656.92497 38.264865 1586.3075 -490.29424 0 347100 -490.29849 -490.29849 -23.861123 -41.61943 27.80537 -57.769308 -490.29849 0 347200 -490.29877 -490.29877 -0.40098804 0.18243672 0.23080886 -1.6162097 -490.29877 0 347300 -490.29877 -490.29877 1.8060611 -2.9313008 4.1209253 4.2285588 -490.29877 0 347400 -490.29877 -490.29877 -0.094878716 -0.07088009 -0.095043197 -0.11871286 -490.29877 0 347500 -490.29877 -490.29877 -1.2967965e-06 -1.2974109e-06 -1.2937032e-06 -1.2992753e-06 -490.29877 0 347583 -490.29877 -490.29877 -7.4289368e-08 -8.24462e-08 5.8401487e-08 -1.9882339e-07 -490.29877 0 Loop time of 18.0794 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.294241115 -490.298772941 -490.298772941 Force two-norm initial, final = 1.42095 1.78074e-10 Force max component initial, final = 1.25757 1.57602e-10 Final line search alpha, max atom move = 1 1.57602e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.078 | 16.078 | 16.078 | 0.0 | 88.93 Neigh | 0.8109 | 0.8109 | 0.8109 | 0.0 | 4.49 Comm | 0.27656 | 0.27656 | 0.27656 | 0.0 | 1.53 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.01 Other | | 0.9126 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347583 -490.17599 -490.17599 267.57218 -558.79199 33.382882 1328.1257 -490.17599 0 347600 -490.17862 -490.17862 -176.97161 -376.9858 -176.13733 22.208293 -490.17862 0 347700 -490.17912 -490.17912 16.763512 18.504982 17.059993 14.72556 -490.17912 0 347800 -490.17912 -490.17912 -1.421496 -1.1191914 0.16917296 -3.3144697 -490.17912 0 347900 -490.17912 -490.17912 -0.19669476 -0.36150654 -0.8526673 0.62408956 -490.17912 0 348000 -490.17912 -490.17912 -0.024839975 -0.036294528 -0.041210875 0.0029854772 -490.17912 0 348100 -490.17912 -490.17912 -6.5349221e-05 0.00016471751 0.00087323974 -0.0012340049 -490.17912 0 348122 -490.17912 -490.17912 0.00032721006 0.00058552982 1.2938674e-05 0.00038316168 -490.17912 0 Loop time of 18.7191 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 = -490.175993951 -490.179124061 -490.179124061 Force two-norm initial, final = 1.19164 5.76413e-07 Force max component initial, final = 1.05313 4.64454e-07 Final line search alpha, max atom move = 1 4.64454e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.657 | 16.657 | 16.657 | 0.0 | 88.98 Neigh | 0.6781 | 0.6781 | 0.6781 | 0.0 | 3.62 Comm | 0.42913 | 0.42913 | 0.42913 | 0.0 | 2.29 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.01 Other | | 0.9534 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 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 : 348122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348122 -490.08545 -490.08545 208.77418 -430.03808 35.129245 1021.2314 -490.08545 0 348200 -490.08729 -490.08729 4.8778639 10.747958 -13.502439 17.388073 -490.08729 0 348300 -490.0873 -490.0873 -2.930215 -1.1081871 -3.1998222 -4.4826358 -490.0873 0 348400 -490.0873 -490.0873 0.04499706 0.4394742 0.14855215 -0.45303517 -490.0873 0 348500 -490.0873 -490.0873 -0.00010556208 6.1038242e-05 -0.00068641001 0.00030868553 -490.0873 0 348519 -490.0873 -490.0873 0.0006205444 0.00092692105 0.0031438531 -0.0022091409 -490.0873 0 Loop time of 13.8523 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.085451817 -490.087302819 -490.087302819 Force two-norm initial, final = 0.916592 5.92968e-06 Force max component initial, final = 0.809932 2.49361e-06 Final line search alpha, max atom move = 1 2.49361e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.07 | 12.07 | 12.07 | 0.0 | 87.14 Neigh | 0.7435 | 0.7435 | 0.7435 | 0.0 | 5.37 Comm | 0.24533 | 0.24533 | 0.24533 | 0.0 | 1.77 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.01 Other | | 0.7919 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348519 -490.02467 -490.02467 138.41403 -292.75901 23.48735 684.51376 -490.02467 0 348600 -490.0255 -490.0255 -2.5022478 8.0446595 -0.2511604 -15.300243 -490.0255 0 348700 -490.02551 -490.02551 0.4600821 -3.2865643 1.6165962 3.0502145 -490.02551 0 348800 -490.02551 -490.02551 0.21083738 1.6865169 -1.0789376 0.024932907 -490.02551 0 348900 -490.02551 -490.02551 0.15686532 0.12067981 0.14594414 0.203972 -490.02551 0 349000 -490.02551 -490.02551 0.00066686549 0.0009653407 -0.00015564214 0.0011908979 -490.02551 0 349100 -490.02551 -490.02551 0.00015858632 0.00060734043 0.00063900043 -0.00077058191 -490.02551 0 349125 -490.02551 -490.02551 -5.630066e-06 1.5894135e-05 1.4636554e-05 -4.7420887e-05 -490.02551 0 Loop time of 20.6821 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.024669941 -490.025514283 -490.025514283 Force two-norm initial, final = 0.616066 5.84675e-08 Force max component initial, final = 0.542965 3.76133e-08 Final line search alpha, max atom move = 1 3.76133e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.742 | 18.742 | 18.742 | 0.0 | 90.62 Neigh | 0.47674 | 0.47674 | 0.47674 | 0.0 | 2.31 Comm | 0.44594 | 0.44594 | 0.44594 | 0.0 | 2.16 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.11 Other | | 0.9957 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349125 -489.99486 -489.99486 67.698219 -144.62514 10.692521 337.02727 -489.99486 0 349200 -489.99508 -489.99508 2.8459209 -3.5122353 14.71523 -2.665232 -489.99508 0 349300 -489.99508 -489.99508 -0.82189156 -3.3044553 -0.1743522 1.0131328 -489.99508 0 349400 -489.99508 -489.99508 -2.2765825 -2.1139551 -2.5523298 -2.1634627 -489.99508 0 349500 -489.99508 -489.99508 -0.021993668 -0.014315552 -0.080935141 0.029269689 -489.99508 0 349600 -489.99508 -489.99508 -0.0066184164 0.024155541 -0.038017454 -0.0059933356 -489.99508 0 349700 -489.99508 -489.99508 -0.00015261094 -9.7131715e-05 -0.00024529712 -0.000115404 -489.99508 0 349800 -489.99508 -489.99508 -2.6854724e-07 -5.8731963e-07 -7.8200688e-08 -1.4012139e-07 -489.99508 0 349900 -489.99508 -489.99508 4.9214633e-09 -2.0012249e-08 -9.157137e-09 4.3933776e-08 -489.99508 0 349927 -489.99508 -489.99508 -2.673576e-11 6.7743341e-09 2.9380425e-08 -3.6234967e-08 -489.99508 0 Loop time of 26.7653 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.994862518 -489.995079606 -489.995079606 Force two-norm initial, final = 0.304175 4.50462e-11 Force max component initial, final = 0.267361 2.87443e-11 Final line search alpha, max atom move = 1 2.87443e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.693 | 24.693 | 24.693 | 0.0 | 92.26 Neigh | 0.22979 | 0.22979 | 0.22979 | 0.0 | 0.86 Comm | 0.38126 | 0.38126 | 0.38126 | 0.0 | 1.42 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.022149 | 0.022149 | 0.022149 | 0.0 | 0.08 Other | | 1.439 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 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 : 349927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349927 -489.99656 -489.99656 -1.7374455 9.846578 -0.91471203 -14.144203 -489.99656 0 350000 -489.99657 -489.99657 -0.00077248513 0.67055948 0.1881137 -0.86099063 -489.99657 0 350100 -489.99658 -489.99658 -0.010178864 0.093377649 -0.054884415 -0.069029825 -489.99658 0 350160 -489.99658 -489.99658 -0.0058701174 -0.0046454692 -0.0050245091 -0.0079403738 -489.99658 0 Loop time of 7.81224 on 1 procs for 233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.9965571 -489.996575089 -489.996575089 Force two-norm initial, final = 0.0287418 1.12444e-05 Force max component initial, final = 0.0112211 6.29936e-06 Final line search alpha, max atom move = 1 6.29936e-06 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2861 | 7.2861 | 7.2861 | 0.0 | 93.27 Neigh | 0.10083 | 0.10083 | 0.10083 | 0.0 | 1.29 Comm | 0.13999 | 0.13999 | 0.13999 | 0.0 | 1.79 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.01 Other | | 0.2847 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71038 ave 71038 max 71038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71038 Ave neighs/atom = 612.397 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 : 350160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350160 -490.02971 -490.02971 -73.690888 157.39496 -13.426132 -365.04149 -490.02971 0 350200 -490.02995 -490.02995 -14.739817 -27.222099 3.3043957 -20.301747 -490.02995 0 350300 -490.02997 -490.02997 1.4410297 2.683488 -3.463775 5.1033759 -490.02997 0 350400 -490.02997 -490.02997 -0.94553553 -3.3384247 2.6241291 -2.122311 -490.02997 0 350500 -490.02997 -490.02997 -0.019599482 -0.14477586 -0.026734231 0.11271165 -490.02997 0 350525 -490.02997 -490.02997 0.00465796 0.0041577522 0.0045005979 0.00531553 -490.02997 0 Loop time of 12.4824 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 = energy tolerance Energy initial, next-to-last, final = -490.029712478 -490.029967685 -490.029967685 Force two-norm initial, final = 0.329449 8.65969e-06 Force max component initial, final = 0.289599 4.21707e-06 Final line search alpha, max atom move = 1 4.21707e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.23 | 11.23 | 11.23 | 0.0 | 89.97 Neigh | 0.36276 | 0.36276 | 0.36276 | 0.0 | 2.91 Comm | 0.22277 | 0.22277 | 0.22277 | 0.0 | 1.78 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.021312 | 0.021312 | 0.021312 | 0.0 | 0.17 Other | | 0.645 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71038 ave 71038 max 71038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71038 Ave neighs/atom = 612.397 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 : 350525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350525 -490.09371 -490.09371 -138.31573 305.2158 -24.022987 -696.14 -490.09371 0 350600 -490.0946 -490.0946 4.09442 15.228123 13.602227 -16.54709 -490.0946 0 350700 -490.09461 -490.09461 -2.128763 -2.4110219 -3.9327487 -0.042518479 -490.09461 0 350800 -490.09461 -490.09461 -3.847115 -2.670297 -3.8168118 -5.0542363 -490.09461 0 350900 -490.09461 -490.09461 0.19853676 -0.10066711 0.17483437 0.52144303 -490.09461 0 351000 -490.09461 -490.09461 0.01865129 0.016150522 0.013717543 0.026085807 -490.09461 0 351100 -490.09461 -490.09461 0.004946805 0.0097679655 0.0019566282 0.0031158215 -490.09461 0 351200 -490.09461 -490.09461 -1.3214404e-05 -3.6362968e-05 9.4018266e-05 -9.7298509e-05 -490.09461 0 351300 -490.09461 -490.09461 -9.9208357e-10 1.4431695e-08 -2.2337497e-08 4.9295507e-09 -490.09461 0 351395 -490.09461 -490.09461 -1.5147762e-09 1.9260066e-10 -4.1186481e-09 -6.1828101e-10 -490.09461 0 Loop time of 29.366 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 = -490.093714462 -490.094614327 -490.094614327 Force two-norm initial, final = 0.628771 6.67479e-12 Force max component initial, final = 0.552239 3.26706e-12 Final line search alpha, max atom move = 1 3.26706e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.804 | 26.804 | 26.804 | 0.0 | 91.28 Neigh | 0.53314 | 0.53314 | 0.53314 | 0.0 | 1.82 Comm | 0.56726 | 0.56726 | 0.56726 | 0.0 | 1.93 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0020232 | 0.0020232 | 0.0020232 | 0.0 | 0.01 Other | | 1.459 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 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 : 351395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351395 -490.18721 -490.18721 -204.92971 431.49953 -33.426598 -1012.8621 -490.18721 0 351400 -490.18847 -490.18847 -76.239835 117.80387 -218.59379 -127.92959 -490.18847 0 351500 -490.1891 -490.1891 4.1409736 15.240628 -7.4654551 4.6477479 -490.1891 0 351600 -490.18911 -490.18911 -2.5509224 -2.4279481 -4.2160675 -1.0087515 -490.18911 0 351700 -490.18911 -490.18911 1.0288562 1.5511471 1.8292391 -0.29381757 -490.18911 0 351800 -490.18911 -490.18911 0.61579381 0.80770404 0.20899934 0.83067806 -490.18911 0 351900 -490.18911 -490.18911 0.021608427 0.053253939 0.011355282 0.00021606087 -490.18911 0 352000 -490.18911 -490.18911 0.021992534 0.028163905 0.027211037 0.010602662 -490.18911 0 352100 -490.18911 -490.18911 0.00010393384 -0.00047067503 0.00045417131 0.00032830526 -490.18911 0 352200 -490.18911 -490.18911 0.0050733198 0.0030744087 0.0055568017 0.0065887491 -490.18911 0 352300 -490.18911 -490.18911 5.3997193e-05 0.0029723461 -0.0007634529 -0.0020469016 -490.18911 0 352400 -490.18911 -490.18911 0.00056637021 0.00058105257 0.00035711219 0.00076094588 -490.18911 0 352500 -490.18911 -490.18911 2.3686492e-06 -2.0690582e-06 -2.3496798e-06 1.1524686e-05 -490.18911 0 352600 -490.18911 -490.18911 4.9888801e-08 7.0376523e-08 8.8430969e-08 -9.1410893e-09 -490.18911 0 352639 -490.18911 -490.18911 -4.2159285e-09 -1.2640316e-08 -5.4344958e-09 5.4270263e-09 -490.18911 0 Loop time of 41.8789 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.187209326 -490.189111943 -490.189111943 Force two-norm initial, final = 0.91038 1.80802e-11 Force max component initial, final = 0.803407 1.00236e-11 Final line search alpha, max atom move = 1 1.00236e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.538 | 38.538 | 38.538 | 0.0 | 92.02 Neigh | 0.8553 | 0.8553 | 0.8553 | 0.0 | 2.04 Comm | 0.79541 | 0.79541 | 0.79541 | 0.0 | 1.90 Output | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.00 Modify | 0.019312 | 0.019312 | 0.019312 | 0.0 | 0.05 Other | | 1.67 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352639 -490.30803 -490.30803 -262.33882 542.91641 -37.772923 -1292.1599 -490.30803 0 352700 -490.31106 -490.31106 -0.8549941 -5.6688606 -9.2625732 12.366452 -490.31106 0 352800 -490.31117 -490.31117 1.6543339 0.52152351 -1.2674388 5.7089169 -490.31117 0 352900 -490.31117 -490.31117 -0.32373414 2.4913408 -1.5464402 -1.9161031 -490.31117 0 353000 -490.31117 -490.31117 -0.016904889 0.27296717 -0.075817218 -0.24786462 -490.31117 0 353100 -490.31117 -490.31117 -0.026794563 -0.0061923007 -0.045607223 -0.028584166 -490.31117 0 353200 -490.31117 -490.31117 -0.00019382625 5.6590544e-05 0.00019940157 -0.00083747087 -490.31117 0 353300 -490.31117 -490.31117 1.0387512e-06 7.6137801e-07 2.8988041e-06 -5.4392839e-07 -490.31117 0 353400 -490.31117 -490.31117 -5.6189781e-07 -6.0975071e-07 -3.9367302e-07 -6.8226969e-07 -490.31117 0 353448 -490.31117 -490.31117 -3.660475e-09 2.8809883e-09 -4.3139415e-09 -9.5484719e-09 -490.31117 0 Loop time of 27.5423 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 = -490.308027309 -490.31116887 -490.31116887 Force two-norm initial, final = 1.1591 1.28549e-11 Force max component initial, final = 1.02479 7.57343e-12 Final line search alpha, max atom move = 1 7.57343e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.791 | 24.791 | 24.791 | 0.0 | 90.01 Neigh | 0.68826 | 0.68826 | 0.68826 | 0.0 | 2.50 Comm | 0.66031 | 0.66031 | 0.66031 | 0.0 | 2.40 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.01 Other | | 1.4 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353448 -490.45281 -490.45281 -310.3561 627.70009 -36.070398 -1522.698 -490.45281 0 353500 -490.45704 -490.45704 42.986929 10.032232 62.0254 56.903155 -490.45704 0 353600 -490.45727 -490.45727 3.7741132 6.8384114 5.0645301 -0.58060197 -490.45727 0 353700 -490.45727 -490.45727 0.22485132 -0.65580101 2.6509356 -1.3205806 -490.45727 0 353800 -490.45727 -490.45727 0.025069504 -0.16502493 0.27029325 -0.030059809 -490.45727 0 353900 -490.45727 -490.45727 -0.00092347233 -0.0043284679 -0.00073598014 0.002294031 -490.45727 0 354000 -490.45727 -490.45727 -1.6770473e-05 -1.6550669e-05 -1.84537e-05 -1.530705e-05 -490.45727 0 354100 -490.45727 -490.45727 -4.8013925e-09 -6.2187821e-09 -2.5697392e-09 -5.6156561e-09 -490.45727 0 354126 -490.45727 -490.45727 1.2283139e-08 -5.4588592e-08 3.0689603e-08 6.0748407e-08 -490.45727 0 Loop time of 23.3264 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.452809614 -490.457271669 -490.457271669 Force two-norm initial, final = 1.36272 7.58884e-11 Force max component initial, final = 1.20739 4.81749e-11 Final line search alpha, max atom move = 1 4.81749e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.957 | 20.957 | 20.957 | 0.0 | 89.84 Neigh | 0.77269 | 0.77269 | 0.77269 | 0.0 | 3.31 Comm | 0.53387 | 0.53387 | 0.53387 | 0.0 | 2.29 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0016594 | 0.0016594 | 0.0016594 | 0.0 | 0.01 Other | | 1.06 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71126 ave 71126 max 71126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71126 Ave neighs/atom = 613.155 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354126 -490.61676 -490.61676 -353.5177 674.43517 -29.55372 -1705.4345 -490.61676 0 354200 -490.62232 -490.62232 -110.05872 -270.39248 -106.3379 46.554203 -490.62232 0 354300 -490.62244 -490.62244 0.85585941 12.334928 -8.4158851 -1.3514644 -490.62244 0 354400 -490.62245 -490.62245 -4.9725276 -4.1282297 -4.1436216 -6.6457316 -490.62245 0 354500 -490.62245 -490.62245 0.028083723 0.31800316 -0.31677662 0.083024626 -490.62245 0 354600 -490.62245 -490.62245 -0.00056299846 -0.0022402583 -0.0012670239 0.0018182869 -490.62245 0 354700 -490.62245 -490.62245 3.2185896e-08 1.0158482e-06 -1.4213663e-07 -7.7715391e-07 -490.62245 0 354730 -490.62245 -490.62245 -1.3467911e-06 -9.5477714e-07 -1.3367152e-06 -1.748881e-06 -490.62245 0 Loop time of 21.0707 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.616758052 -490.622447608 -490.622447608 Force two-norm initial, final = 1.51789 2.16055e-09 Force max component initial, final = 1.35199 1.38663e-09 Final line search alpha, max atom move = 1 1.38663e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.655 | 18.655 | 18.655 | 0.0 | 88.54 Neigh | 0.87488 | 0.87488 | 0.87488 | 0.0 | 4.15 Comm | 0.44268 | 0.44268 | 0.44268 | 0.0 | 2.10 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.021892 | 0.021892 | 0.021892 | 0.0 | 0.10 Other | | 1.075 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354730 -490.79345 -490.79345 -371.94432 695.7879 -10.536707 -1801.0841 -490.79345 0 354800 -490.79976 -490.79976 -81.965749 -45.703362 -69.376564 -130.81732 -490.79976 0 354900 -490.79998 -490.79998 2.1268826 2.1458092 1.7513328 2.4835059 -490.79998 0 355000 -490.79998 -490.79998 1.8728123 0.91388496 1.8179455 2.8866066 -490.79998 0 355100 -490.79998 -490.79998 -0.14634581 0.16476405 -0.40175765 -0.20204383 -490.79998 0 355200 -490.79998 -490.79998 -0.00049016005 0.0054231144 -0.0028519836 -0.004041611 -490.79998 0 355286 -490.79998 -490.79998 -0.00031570623 -0.00044341453 -0.0017043291 0.0012006249 -490.79998 0 Loop time of 19.6687 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.793449221 -490.799981729 -490.799981729 Force two-norm initial, final = 1.59931 1.72583e-06 Force max component initial, final = 1.42745 1.35054e-06 Final line search alpha, max atom move = 1 1.35054e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.182 | 17.182 | 17.182 | 0.0 | 87.36 Neigh | 1.1055 | 1.1055 | 1.1055 | 0.0 | 5.62 Comm | 0.34173 | 0.34173 | 0.34173 | 0.0 | 1.74 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.01 Other | | 1.038 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355286 -490.97438 -490.97438 -373.46559 671.00155 17.500241 -1808.8986 -490.97438 0 355300 -490.9796 -490.9796 272.0659 405.37102 77.231964 333.59471 -490.9796 0 355400 -490.98106 -490.98106 39.704014 71.360102 -7.3523034 55.104245 -490.98106 0 355500 -490.98116 -490.98116 -0.26348202 1.6464005 -13.751279 11.314432 -490.98116 0 355600 -490.98117 -490.98117 1.4374962 2.7770118 0.62092279 0.91455391 -490.98117 0 355700 -490.98117 -490.98117 -0.22938347 -0.46831406 -1.2143022 0.99446587 -490.98117 0 355800 -490.98117 -490.98117 -0.01691853 -0.069731138 -0.039103982 0.058079529 -490.98117 0 355900 -490.98117 -490.98117 -0.016499211 -0.020340482 -0.029101263 -5.5886894e-05 -490.98117 0 356000 -490.98117 -490.98117 0.00022972673 -0.0011455786 0.00045065109 0.0013841077 -490.98117 0 356100 -490.98117 -490.98117 -4.2551362e-08 -3.5620712e-08 -2.3433839e-08 -6.8599536e-08 -490.98117 0 356151 -490.98117 -490.98117 3.078575e-08 7.87508e-08 2.4449036e-08 -1.0842585e-08 -490.98117 0 Loop time of 30.0608 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 = -490.9743821 -490.98116643 -490.98116643 Force two-norm initial, final = 1.59985 8.47792e-11 Force max component initial, final = 1.43327 6.23652e-11 Final line search alpha, max atom move = 1 6.23652e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.564 | 26.564 | 26.564 | 0.0 | 88.37 Neigh | 1.2056 | 1.2056 | 1.2056 | 0.0 | 4.01 Comm | 0.76824 | 0.76824 | 0.76824 | 0.0 | 2.56 Output | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.00 Modify | 0.022528 | 0.022528 | 0.022528 | 0.0 | 0.07 Other | | 1.5 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 112 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356151 -491.14904 -491.14904 -354.13109 591.28912 58.516633 -1712.199 -491.14904 0 356200 -491.15483 -491.15483 49.157612 1.2965218 72.972069 73.204246 -491.15483 0 356300 -491.15527 -491.15527 3.4994324 -21.437231 35.828943 -3.8934154 -491.15527 0 356400 -491.15529 -491.15529 3.7615438 2.2324406 4.3443834 4.7078074 -491.15529 0 356500 -491.15529 -491.15529 -0.4001853 -1.1383519 0.26044145 -0.32264542 -491.15529 0 356600 -491.15529 -491.15529 0.29870086 0.76428669 -0.52598135 0.65779725 -491.15529 0 356700 -491.15529 -491.15529 0.027713581 0.077012476 -0.029975388 0.036103653 -491.15529 0 356800 -491.15529 -491.15529 1.9480033e-06 -0.00030950562 0.00052191241 -0.00020656279 -491.15529 0 356900 -491.15529 -491.15529 -4.6382383e-06 1.1891756e-05 1.4704302e-05 -4.0510773e-05 -491.15529 0 357000 -491.15529 -491.15529 -2.4980317e-09 3.0641626e-09 -7.2873189e-09 -3.2709389e-09 -491.15529 0 357092 -491.15529 -491.15529 -1.7149761e-09 1.0324353e-08 4.0750715e-09 -1.9544353e-08 -491.15529 0 Loop time of 32.2985 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.149038118 -491.155289525 -491.155289525 Force two-norm initial, final = 1.50504 1.98568e-11 Force max component initial, final = 1.35631 1.5485e-11 Final line search alpha, max atom move = 1 1.5485e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.144 | 29.144 | 29.144 | 0.0 | 90.23 Neigh | 1.1222 | 1.1222 | 1.1222 | 0.0 | 3.47 Comm | 0.65336 | 0.65336 | 0.65336 | 0.0 | 2.02 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.038974 | 0.038974 | 0.038974 | 0.0 | 0.12 Other | | 1.339 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357092 -491.30537 -491.30537 -313.87812 456.27106 113.28452 -1511.1899 -491.30537 0 357100 -491.30866 -491.30866 -40.429239 -133.72167 318.6813 -306.24735 -491.30866 0 357200 -491.31027 -491.31027 -19.598986 -33.165408 -53.475806 27.844255 -491.31027 0 357300 -491.31034 -491.31034 -5.1304406 -6.9460715 -9.5338976 1.0886471 -491.31034 0 357400 -491.31034 -491.31034 -1.0007632 -3.8276509 -0.52869436 1.3540556 -491.31034 0 357500 -491.31034 -491.31034 -0.010601169 -0.18908082 0.15305498 0.0042223276 -491.31034 0 357600 -491.31034 -491.31034 -0.016327979 -0.047280851 -0.025383789 0.023680704 -491.31034 0 357700 -491.31034 -491.31034 -2.7027483e-05 -0.00058185645 0.00053888831 -3.8114306e-05 -491.31034 0 357800 -491.31034 -491.31034 -3.1869892e-07 -2.5695505e-06 3.1125139e-07 1.3022023e-06 -491.31034 0 357896 -491.31034 -491.31034 -2.2303663e-08 -2.9922021e-08 -5.4913665e-08 1.7924696e-08 -491.31034 0 Loop time of 27.6061 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.305368412 -491.31033907 -491.31033907 Force two-norm initial, final = 1.31629 5.42867e-11 Force max component initial, final = 1.1968 4.34819e-11 Final line search alpha, max atom move = 1 4.34819e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.853 | 24.853 | 24.853 | 0.0 | 90.03 Neigh | 0.9175 | 0.9175 | 0.9175 | 0.0 | 3.32 Comm | 0.46295 | 0.46295 | 0.46295 | 0.0 | 1.68 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.022393 | 0.022393 | 0.022393 | 0.0 | 0.08 Other | | 1.35 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357896 -491.43108 -491.43108 -250.29778 268.58645 179.53838 -1199.0182 -491.43108 0 357900 -491.43305 -491.43305 327.41413 32.571248 528.93599 420.73515 -491.43305 0 358000 -491.43425 -491.43425 -1.3419767 -0.80441716 -5.7529484 2.5314356 -491.43425 0 358100 -491.43427 -491.43427 -2.6940645 -6.3081133 -2.2027628 0.42868249 -491.43427 0 358200 -491.43427 -491.43427 0.02603592 0.13702557 -0.19037543 0.13145762 -491.43427 0 358300 -491.43427 -491.43427 -0.035789568 -0.082623214 -0.063820028 0.039074538 -491.43427 0 358400 -491.43427 -491.43427 -0.01432104 0.0039689509 -0.013499537 -0.033432534 -491.43427 0 358500 -491.43427 -491.43427 -0.00013678116 -0.00025281629 -0.0001938184 3.6291211e-05 -491.43427 0 358600 -491.43427 -491.43427 -4.3569456e-06 -1.7670083e-05 -2.5214608e-06 7.1207073e-06 -491.43427 0 358680 -491.43427 -491.43427 1.8094367e-07 3.9894345e-08 3.4177211e-07 1.6116456e-07 -491.43427 0 Loop time of 26.8436 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.431078026 -491.434266288 -491.434266288 Force two-norm initial, final = 1.03479 3.09193e-10 Force max component initial, final = 0.949383 2.70569e-10 Final line search alpha, max atom move = 1 2.70569e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.299 | 24.299 | 24.299 | 0.0 | 90.52 Neigh | 0.84261 | 0.84261 | 0.84261 | 0.0 | 3.14 Comm | 0.55002 | 0.55002 | 0.55002 | 0.0 | 2.05 Output | 0.020928 | 0.020928 | 0.020928 | 0.0 | 0.08 Modify | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 0.01 Other | | 1.129 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358680 -491.51557 -491.51557 -169.39718 41.691819 247.4566 -797.33995 -491.51557 0 358700 -491.51682 -491.51682 140.21815 158.32995 91.12723 171.19728 -491.51682 0 358800 -491.517 -491.517 12.003209 13.834324 -9.2283779 31.403682 -491.517 0 358900 -491.51701 -491.51701 -5.5564356 -5.3342536 -7.973359 -3.3616943 -491.51701 0 359000 -491.51702 -491.51702 0.27217082 -0.42660977 -1.1566951 2.3998173 -491.51702 0 359100 -491.51702 -491.51702 -1.2245859 -0.58243167 -1.1240583 -1.9672677 -491.51702 0 359200 -491.51702 -491.51702 -0.0022374856 0.0031411419 -0.0045642711 -0.0052893275 -491.51702 0 359300 -491.51702 -491.51702 0.0005170609 0.00029455756 0.00048833013 0.00076829501 -491.51702 0 359400 -491.51702 -491.51702 -9.0959032e-05 -0.00036566363 -6.6500291e-05 0.00015928683 -491.51702 0 359431 -491.51702 -491.51702 -2.9748496e-06 -9.5534978e-06 -4.9119521e-06 5.5409012e-06 -491.51702 0 Loop time of 26.6057 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.5155719 -491.517015773 -491.517015773 Force two-norm initial, final = 0.696658 1.30819e-08 Force max component initial, final = 0.631236 7.56221e-09 Final line search alpha, max atom move = 1 7.56221e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.021 | 23.021 | 23.021 | 0.0 | 86.53 Neigh | 1.6438 | 1.6438 | 1.6438 | 0.0 | 6.18 Comm | 0.67028 | 0.67028 | 0.67028 | 0.0 | 2.52 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.018176 | 0.018176 | 0.018176 | 0.0 | 0.07 Other | | 1.252 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 140 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359431 -491.55234 -491.55234 -77.995707 -203.31537 318.01477 -348.68652 -491.55234 0 359500 -491.55265 -491.55265 3.1855417 1.045416 3.9959922 4.5152168 -491.55265 0 359600 -491.55266 -491.55266 1.1765573 2.9996154 -1.114465 1.6445215 -491.55266 0 359700 -491.55266 -491.55266 -0.13631291 0.016492512 -0.19813037 -0.22730087 -491.55266 0 359800 -491.55266 -491.55266 0.17522748 0.33637468 0.038609693 0.15069806 -491.55266 0 359900 -491.55266 -491.55266 3.5823303e-05 -0.00025649432 -0.00037435915 0.00073832337 -491.55266 0 360000 -491.55266 -491.55266 1.0438768e-05 -1.4490517e-07 2.3644126e-05 7.8170832e-06 -491.55266 0 360084 -491.55266 -491.55266 -2.8055612e-08 -2.6710689e-08 -1.1392327e-08 -4.606382e-08 -491.55266 0 Loop time of 22.2252 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.552339644 -491.552657734 -491.552657734 Force two-norm initial, final = 0.418704 5.2169e-11 Force max component initial, final = 0.27602 3.64657e-11 Final line search alpha, max atom move = 1 3.64657e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.047 | 20.047 | 20.047 | 0.0 | 90.20 Neigh | 0.53109 | 0.53109 | 0.53109 | 0.0 | 2.39 Comm | 0.36125 | 0.36125 | 0.36125 | 0.0 | 1.63 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.01 Other | | 1.284 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360084 -491.54071 -491.54071 26.774479 -429.21814 381.16765 128.37393 -491.54071 0 360100 -491.54083 -491.54083 4.7050081 3.435336 6.2749359 4.4047522 -491.54083 0 360200 -491.54084 -491.54084 -2.3134647 -8.1352252 -1.5635541 2.7583851 -491.54084 0 360300 -491.54084 -491.54084 -0.18534544 0.089894528 -0.52615977 -0.11977109 -491.54084 0 360400 -491.54084 -491.54084 -0.087470492 -0.20354994 -0.13413335 0.075271818 -491.54084 0 360500 -491.54084 -491.54084 0.0016475973 0.0027216038 -0.00015823699 0.0023794252 -491.54084 0 360600 -491.54084 -491.54084 1.3394609e-06 3.6185558e-06 5.4217969e-06 -5.0219701e-06 -491.54084 0 360609 -491.54084 -491.54084 -5.3792665e-07 -1.3290324e-06 -2.7188197e-06 2.4340721e-06 -491.54084 0 Loop time of 17.5977 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.540714217 -491.540838464 -491.540838464 Force two-norm initial, final = 0.468076 3.09266e-09 Force max component initial, final = 0.339753 2.1518e-09 Final line search alpha, max atom move = 1 2.1518e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.007 | 16.007 | 16.007 | 0.0 | 90.96 Neigh | 0.26198 | 0.26198 | 0.26198 | 0.0 | 1.49 Comm | 0.35703 | 0.35703 | 0.35703 | 0.0 | 2.03 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.01 Other | | 0.9696 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 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 : 360609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360609 -491.48607 -491.48607 108.84905 -631.67186 422.74562 535.47339 -491.48607 0 360700 -491.48682 -491.48682 -7.7361217 4.3850797 -41.049233 13.455788 -491.48682 0 360800 -491.48683 -491.48683 1.3253538 -0.62074784 2.632821 1.9639883 -491.48683 0 360900 -491.48683 -491.48683 2.1427807 1.9842829 2.0541859 2.3898733 -491.48683 0 361000 -491.48683 -491.48683 0.20473171 0.86813301 -1.353998 1.1000602 -491.48683 0 361100 -491.48683 -491.48683 -0.0039398207 -0.0069736763 -0.0037409146 -0.0011048711 -491.48683 0 361200 -491.48683 -491.48683 -0.0015989377 -0.00050849623 -0.0026205728 -0.0016677441 -491.48683 0 361300 -491.48683 -491.48683 -4.1143172e-05 -0.00015250318 0.0001592663 -0.00013019264 -491.48683 0 361400 -491.48683 -491.48683 1.9405241e-07 9.5874532e-08 1.9235721e-07 2.9392549e-07 -491.48683 0 361459 -491.48683 -491.48683 2.1137737e-09 6.6687449e-09 2.6725015e-08 -2.7052439e-08 -491.48683 0 Loop time of 28.5389 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.486073653 -491.48682715 -491.48682715 Force two-norm initial, final = 0.751016 3.79899e-11 Force max component initial, final = 0.500015 2.14124e-11 Final line search alpha, max atom move = 1 2.14124e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.31 | 26.31 | 26.31 | 0.0 | 92.19 Neigh | 0.48729 | 0.48729 | 0.48729 | 0.0 | 1.71 Comm | 0.65442 | 0.65442 | 0.65442 | 0.0 | 2.29 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0020444 | 0.0020444 | 0.0020444 | 0.0 | 0.01 Other | | 1.085 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361459 -491.39842 -491.39842 179.47607 -774.42828 442.35673 870.49975 -491.39842 0 361500 -491.40011 -491.40011 -14.390912 -11.213135 -6.8933766 -25.066226 -491.40011 0 361600 -491.40018 -491.40018 0.37817515 0.15506873 0.65412113 0.3253356 -491.40018 0 361700 -491.40018 -491.40018 0.26432101 -0.38653071 1.2182869 -0.038793124 -491.40018 0 361800 -491.40018 -491.40018 0.11680946 -0.13431643 0.26455105 0.22019376 -491.40018 0 361900 -491.40018 -491.40018 -7.9795357e-05 -9.3532602e-05 -4.488512e-05 -0.00010096835 -491.40018 0 362000 -491.40018 -491.40018 4.0229334e-07 4.2939457e-07 3.7923371e-07 3.9825175e-07 -491.40018 0 362088 -491.40018 -491.40018 -2.8989649e-08 -4.5405666e-08 -2.1262623e-08 -2.0300657e-08 -491.40018 0 Loop time of 21.4835 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 = -491.398424378 -491.400181767 -491.400181767 Force two-norm initial, final = 1.01462 4.52266e-11 Force max component initial, final = 0.689109 3.59594e-11 Final line search alpha, max atom move = 1 3.59594e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.213 | 19.213 | 19.213 | 0.0 | 89.43 Neigh | 0.73462 | 0.73462 | 0.73462 | 0.0 | 3.42 Comm | 0.34318 | 0.34318 | 0.34318 | 0.0 | 1.60 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.01 Other | | 1.19 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362088 -491.31374 -491.31374 180.20737 -11.403423 -296.51781 848.54336 -491.31374 0 362100 -491.31493 -491.31493 13.2999 205.38084 -64.520029 -100.96111 -491.31493 0 362200 -491.31525 -491.31525 0.78416854 14.711705 6.2974079 -18.656607 -491.31525 0 362300 -491.31526 -491.31526 0.049457374 -0.17826663 -1.1027065 1.4293452 -491.31526 0 362400 -491.31526 -491.31526 -1.530975 -2.060997 -0.86884424 -1.6630837 -491.31526 0 362500 -491.31526 -491.31526 -0.026090795 -0.038603752 -0.020133853 -0.01953478 -491.31526 0 362554 -491.31526 -491.31526 -0.01657176 0.0071354256 -0.068877211 0.012026506 -491.31526 0 Loop time of 16.2271 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.313737347 -491.315256522 -491.315256522 Force two-norm initial, final = 0.747639 6.32451e-05 Force max component initial, final = 0.671799 5.45421e-05 Final line search alpha, max atom move = 1 5.45421e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 87.73 Neigh | 0.76046 | 0.76046 | 0.76046 | 0.0 | 4.69 Comm | 0.34391 | 0.34391 | 0.34391 | 0.0 | 2.12 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.01 Other | | 0.8849 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 362554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362554 -491.1913 -491.1913 258.92476 -829.79195 365.8913 1240.6749 -491.1913 0 362600 -491.19443 -491.19443 -101.39858 -86.513764 8.8637107 -226.5457 -491.19443 0 362700 -491.19455 -491.19455 0.055573968 3.1590859 -0.3538475 -2.6385165 -491.19455 0 362800 -491.19455 -491.19455 2.2412128 4.4044499 1.7159836 0.6032047 -491.19455 0 362900 -491.19455 -491.19455 -0.70796847 -0.52260753 -0.41766501 -1.1836329 -491.19455 0 363000 -491.19455 -491.19455 -0.00036147821 0.0017426218 -0.0033009205 0.00047386411 -491.19455 0 363100 -491.19455 -491.19455 -1.7241154e-05 -3.06914e-05 -8.4752093e-06 -1.2556853e-05 -491.19455 0 363200 -491.19455 -491.19455 -7.31457e-08 1.7265447e-06 -1.1877273e-06 -7.5825457e-07 -491.19455 0 363300 -491.19455 -491.19455 1.1017225e-07 6.5131964e-08 7.3601046e-08 1.9178373e-07 -491.19455 0 363400 -491.19455 -491.19455 -2.1162102e-09 -2.0498768e-09 2.7403903e-09 -7.0391442e-09 -491.19455 0 363472 -491.19455 -491.19455 2.9537246e-09 7.9118271e-09 9.5287387e-10 -3.5270273e-12 -491.19455 0 Loop time of 31.1349 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 = -491.191297355 -491.194546714 -491.194546714 Force two-norm initial, final = 1.26124 6.75137e-12 Force max component initial, final = 0.982357 6.26751e-12 Final line search alpha, max atom move = 1 6.26751e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.539 | 28.539 | 28.539 | 0.0 | 91.66 Neigh | 0.49435 | 0.49435 | 0.49435 | 0.0 | 1.59 Comm | 0.59838 | 0.59838 | 0.59838 | 0.0 | 1.92 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.01 Other | | 1.5 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363472 -491.06428 -491.06428 269.44834 -845.31437 345.85212 1307.8073 -491.06428 0 363500 -491.06747 -491.06747 -1.8437323 -127.57783 197.86264 -75.816013 -491.06747 0 363600 -491.06781 -491.06781 0.11969952 8.4510787 -8.0210536 -0.070926539 -491.06781 0 363700 -491.06781 -491.06781 0.55360593 0.74338146 0.9429614 -0.025525079 -491.06781 0 363800 -491.06781 -491.06781 -0.06004175 -0.0015718002 -0.053087517 -0.12546593 -491.06781 0 363900 -491.06781 -491.06781 -0.00030096498 -0.0036384484 0.00030094722 0.0024346062 -491.06781 0 364000 -491.06781 -491.06781 -3.5784725e-06 -1.6155163e-05 4.9567515e-06 4.6299404e-07 -491.06781 0 364100 -491.06781 -491.06781 -1.0446917e-07 -6.1514978e-07 9.4858434e-07 -6.4684208e-07 -491.06781 0 364200 -491.06781 -491.06781 1.1549241e-08 -7.0085079e-08 6.6708656e-08 3.8024147e-08 -491.06781 0 364300 -491.06781 -491.06781 -2.0308339e-08 -1.4432834e-08 -3.3097856e-08 -1.3394328e-08 -491.06781 0 364318 -491.06781 -491.06781 4.2533732e-11 -4.0726302e-10 -8.912042e-10 1.4260684e-09 -491.06781 0 Loop time of 28.742 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.064282162 -491.067814867 -491.067814867 Force two-norm initial, final = 1.31054 3.27398e-12 Force max component initial, final = 1.03567 1.13348e-12 Final line search alpha, max atom move = 1 1.13348e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.083 | 26.083 | 26.083 | 0.0 | 90.75 Neigh | 0.76535 | 0.76535 | 0.76535 | 0.0 | 2.66 Comm | 0.6233 | 0.6233 | 0.6233 | 0.0 | 2.17 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0020618 | 0.0020618 | 0.0020618 | 0.0 | 0.01 Other | | 1.267 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 364318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364318 -490.9421 -490.9421 262.91966 -795.75082 312.28035 1272.2294 -490.9421 0 364400 -490.94533 -490.94533 16.668707 18.673357 27.020724 4.3120395 -490.94533 0 364500 -490.94537 -490.94537 1.3134513 2.3614829 0.74494612 0.83392501 -490.94537 0 364600 -490.94537 -490.94537 0.14995958 0.13185789 0.055264306 0.26275653 -490.94537 0 364700 -490.94537 -490.94537 -0.43392313 -0.61022932 -0.16667317 -0.52486689 -490.94537 0 364800 -490.94537 -490.94537 -0.0013816466 -0.0009035829 -9.3810979e-05 -0.0031475458 -490.94537 0 364900 -490.94537 -490.94537 -1.1364996e-06 -1.3805373e-05 6.0523078e-06 4.3435666e-06 -490.94537 0 365000 -490.94537 -490.94537 -5.2476761e-07 -6.3327469e-07 -7.5671496e-07 -1.8431318e-07 -490.94537 0 365021 -490.94537 -490.94537 -1.5838118e-08 -2.41138e-08 -1.3199993e-08 -1.0200562e-08 -490.94537 0 Loop time of 24.3338 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 = -490.9420985 -490.945372 -490.945372 Force two-norm initial, final = 1.26007 4.42307e-11 Force max component initial, final = 1.00767 1.91077e-11 Final line search alpha, max atom move = 1 1.91077e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.895 | 21.895 | 21.895 | 0.0 | 89.98 Neigh | 0.85007 | 0.85007 | 0.85007 | 0.0 | 3.49 Comm | 0.41508 | 0.41508 | 0.41508 | 0.0 | 1.71 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0017548 | 0.0017548 | 0.0017548 | 0.0 | 0.01 Other | | 1.171 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365021 -490.83292 -490.83292 236.55502 -703.98573 264.14926 1149.5015 -490.83292 0 365100 -490.83551 -490.83551 0.83030431 -36.057214 7.4523851 31.095742 -490.83551 0 365200 -490.83554 -490.83554 -3.398858 -0.76623092 -5.1362401 -4.294103 -490.83554 0 365300 -490.83554 -490.83554 0.10255457 -0.042458795 -0.18733514 0.53745766 -490.83554 0 365400 -490.83554 -490.83554 -0.0012931053 -0.0046719256 0.00054688715 0.00024572259 -490.83554 0 365500 -490.83554 -490.83554 0.00025709081 0.00094172726 7.3004247e-05 -0.00024345907 -490.83554 0 365600 -490.83554 -490.83554 -3.4472558e-05 -0.00010178316 0.00016733165 -0.00016896616 -490.83554 0 365700 -490.83554 -490.83554 -2.0962774e-07 -2.1649387e-07 8.7401276e-08 -4.9979062e-07 -490.83554 0 365800 -490.83554 -490.83554 -3.1086931e-09 -4.7089389e-08 1.0825137e-07 -7.0488058e-08 -490.83554 0 365900 -490.83554 -490.83554 5.3419744e-09 -8.2019221e-09 1.108937e-08 1.3138475e-08 -490.83554 0 365987 -490.83554 -490.83554 -3.4257548e-09 -5.6405741e-09 -5.0547023e-09 4.1801196e-10 -490.83554 0 Loop time of 32.623 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.83292148 -490.835539958 -490.835539958 Force two-norm initial, final = 1.12946 7.14135e-12 Force max component initial, final = 0.910613 4.47006e-12 Final line search alpha, max atom move = 1 4.47006e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.945 | 29.945 | 29.945 | 0.0 | 91.79 Neigh | 0.50029 | 0.50029 | 0.50029 | 0.0 | 1.53 Comm | 0.61297 | 0.61297 | 0.61297 | 0.0 | 1.88 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.043055 | 0.043055 | 0.043055 | 0.0 | 0.13 Other | | 1.521 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 365987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365987 -490.74291 -490.74291 199.32471 -573.11645 212.03506 959.05554 -490.74291 0 366000 -490.74439 -490.74439 -124.8151 -172.18987 -104.74351 -97.51192 -490.74439 0 366100 -490.74468 -490.74468 -9.4125678 -20.938432 -2.6623049 -4.636966 -490.74468 0 366200 -490.7447 -490.7447 -1.2472747 0.39818088 -3.3454203 -0.79458453 -490.7447 0 366300 -490.7447 -490.7447 0.014097188 0.0061513867 0.025088525 0.011051652 -490.7447 0 366372 -490.7447 -490.7447 0.026618992 -0.003643313 0.015832409 0.06766788 -490.7447 0 Loop time of 13.6021 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 = energy tolerance Energy initial, next-to-last, final = -490.742909362 -490.744701234 -490.744701234 Force two-norm initial, final = 0.935168 5.71296e-05 Force max component initial, final = 0.759861 5.36087e-05 Final line search alpha, max atom move = 1 5.36087e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.995 | 11.995 | 11.995 | 0.0 | 88.18 Neigh | 0.77942 | 0.77942 | 0.77942 | 0.0 | 5.73 Comm | 0.32672 | 0.32672 | 0.32672 | 0.0 | 2.40 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.01 Other | | 0.5001 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366372 -490.67635 -490.67635 150.00312 -421.32857 155.74137 715.59655 -490.67635 0 366400 -490.67727 -490.67727 6.7291036 14.775346 6.8977826 -1.4858181 -490.67727 0 366500 -490.67734 -490.67734 8.6787866 -0.7195744 16.960783 9.7951515 -490.67734 0 366600 -490.67734 -490.67734 -0.19627056 -0.44436644 1.4485586 -1.5930038 -490.67734 0 366700 -490.67734 -490.67734 -0.015664439 -0.0051779226 -0.065956688 0.024141293 -490.67734 0 366800 -490.67734 -490.67734 -1.1251022e-05 1.7998846e-05 -4.8243568e-05 -3.508343e-06 -490.67734 0 366900 -490.67734 -490.67734 2.33058e-08 4.1728763e-08 2.2957406e-07 -2.0138543e-07 -490.67734 0 367000 -490.67734 -490.67734 -1.1175905e-08 -1.0251569e-08 -2.2292332e-08 -9.8381276e-10 -490.67734 0 367012 -490.67734 -490.67734 -2.4940565e-09 -6.5890678e-09 -1.0199109e-08 9.3060068e-09 -490.67734 0 Loop time of 21.7142 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 = -490.676348019 -490.677337955 -490.677337955 Force two-norm initial, final = 0.694808 1.39773e-11 Force max component initial, final = 0.567042 8.08209e-12 Final line search alpha, max atom move = 1 8.08209e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.88 | 19.88 | 19.88 | 0.0 | 91.55 Neigh | 0.45069 | 0.45069 | 0.45069 | 0.0 | 2.08 Comm | 0.33805 | 0.33805 | 0.33805 | 0.0 | 1.56 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.01 Other | | 1.044 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367012 -490.63606 -490.63606 91.464986 -251.99059 94.194703 432.19084 -490.63606 0 367100 -490.63643 -490.63643 -1.0201586 1.5134497 -1.6210595 -2.9528659 -490.63643 0 367200 -490.63643 -490.63643 -0.92826436 -0.66865847 -1.1861468 -0.92998779 -490.63643 0 367300 -490.63643 -490.63643 -0.47974816 -0.26444501 -0.49779679 -0.67700269 -490.63643 0 367400 -490.63643 -490.63643 0.20843756 0.4517385 -0.017475656 0.19104982 -490.63643 0 367500 -490.63643 -490.63643 -0.0025586371 0.0066769962 -0.0052296871 -0.0091232202 -490.63643 0 367600 -490.63643 -490.63643 -0.00055659106 0.00012604676 -0.001633138 -0.00016268197 -490.63643 0 367700 -490.63643 -490.63643 -7.2430255e-06 -1.7110418e-05 -6.2895115e-06 1.6708534e-06 -490.63643 0 367800 -490.63643 -490.63643 1.7137206e-07 1.5880167e-07 2.7752879e-07 7.778572e-08 -490.63643 0 367893 -490.63643 -490.63643 -3.6655149e-09 7.7624052e-09 -8.6789893e-09 -1.0079961e-08 -490.63643 0 Loop time of 29.739 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.636057936 -490.636428811 -490.636428811 Force two-norm initial, final = 0.419148 1.41318e-11 Force max component initial, final = 0.342504 7.98792e-12 Final line search alpha, max atom move = 1 7.98792e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.304 | 27.304 | 27.304 | 0.0 | 91.81 Neigh | 0.45206 | 0.45206 | 0.45206 | 0.0 | 1.52 Comm | 0.57547 | 0.57547 | 0.57547 | 0.0 | 1.94 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.038821 | 0.038821 | 0.038821 | 0.0 | 0.13 Other | | 1.368 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 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 : 367893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367893 -490.6236 -490.6236 31.387195 -74.769269 31.695444 137.23541 -490.6236 0 367900 -490.62363 -490.62363 12.049111 -30.375535 4.3831904 62.139677 -490.62363 0 368000 -490.62365 -490.62365 -1.1576269 -0.95480877 0.037931837 -2.5560038 -490.62365 0 368100 -490.62365 -490.62365 0.77832421 -0.38732939 0.79733818 1.9249638 -490.62365 0 368200 -490.62365 -490.62365 -0.0027866616 -0.016218253 -0.0063081334 0.014166401 -490.62365 0 368300 -490.62365 -490.62365 4.2504315e-06 2.293902e-05 9.5369212e-05 -0.00010555694 -490.62365 0 368400 -490.62365 -490.62365 1.2660529e-08 1.5172418e-09 -3.0503753e-08 6.6968098e-08 -490.62365 0 368490 -490.62365 -490.62365 -1.3079718e-09 8.1755256e-10 -5.4626792e-10 -4.1951999e-09 -490.62365 0 Loop time of 19.9919 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.623602145 -490.623650822 -490.623650822 Force two-norm initial, final = 0.132891 6.91977e-12 Force max component initial, final = 0.108763 3.3248e-12 Final line search alpha, max atom move = 1 3.3248e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.561 | 18.561 | 18.561 | 0.0 | 92.84 Neigh | 0.12501 | 0.12501 | 0.12501 | 0.0 | 0.63 Comm | 0.33378 | 0.33378 | 0.33378 | 0.0 | 1.67 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.021817 | 0.021817 | 0.021817 | 0.0 | 0.11 Other | | 0.9495 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368490 -490.63946 -490.63946 -31.896572 100.56341 -33.417175 -162.83595 -490.63946 0 368500 -490.63951 -490.63951 19.809801 75.122329 51.223414 -66.916338 -490.63951 0 368600 -490.63953 -490.63953 -0.15411226 -0.10578549 -0.81168482 0.45513355 -490.63953 0 368700 -490.63953 -490.63953 -0.85428807 -1.6703848 -3.2380579 2.3455785 -490.63953 0 368800 -490.63953 -490.63953 0.22457289 0.18920504 0.50798483 -0.023471206 -490.63953 0 368900 -490.63953 -490.63953 0.020356386 -0.0074423131 0.034306899 0.034204572 -490.63953 0 369000 -490.63953 -490.63953 0.010697647 0.0096460299 0.024218568 -0.0017716576 -490.63953 0 369040 -490.63953 -490.63953 0.00012992077 0.00076965442 -0.00044968663 6.9794509e-05 -490.63953 0 Loop time of 18.5796 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 = -490.639464836 -490.639530627 -490.639530627 Force two-norm initial, final = 0.161249 1.44609e-06 Force max component initial, final = 0.129055 6.09957e-07 Final line search alpha, max atom move = 1 6.09957e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.045 | 17.045 | 17.045 | 0.0 | 91.74 Neigh | 0.20549 | 0.20549 | 0.20549 | 0.0 | 1.11 Comm | 0.37544 | 0.37544 | 0.37544 | 0.0 | 2.02 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.01 Other | | 0.9525 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 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 : 369040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369040 -490.683 -490.683 -90.463005 273.21594 -94.27404 -450.33092 -490.683 0 369100 -490.6834 -490.6834 4.8639117 6.1005267 12.564536 -4.0733273 -490.6834 0 369200 -490.68341 -490.68341 0.810306 1.8949318 0.23975346 0.29623269 -490.68341 0 369300 -490.68341 -490.68341 1.0807295 -0.63919817 1.3305619 2.5508248 -490.68341 0 369400 -490.68341 -490.68341 -1.304083 -2.8886857 -0.10182097 -0.92174225 -490.68341 0 369500 -490.68341 -490.68341 -0.072332295 -0.11623499 -0.052559946 -0.048201954 -490.68341 0 369600 -490.68341 -490.68341 -0.0065437957 -0.012165788 -0.0012055628 -0.0062600367 -490.68341 0 369700 -490.68341 -490.68341 -0.00068049985 -0.0008860488 -0.00037622126 -0.00077922949 -490.68341 0 369800 -490.68341 -490.68341 -5.0393883e-07 6.2164331e-05 5.5601137e-05 -0.00011927728 -490.68341 0 369900 -490.68341 -490.68341 -9.4052197e-10 4.9975218e-09 -7.0956165e-09 -7.2347112e-10 -490.68341 0 369950 -490.68341 -490.68341 3.2974737e-09 2.4592255e-09 4.6321264e-09 2.8010691e-09 -490.68341 0 Loop time of 30.6693 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 = -490.682997829 -490.683414106 -490.683414106 Force two-norm initial, final = 0.440554 9.15895e-12 Force max component initial, final = 0.356901 3.67103e-12 Final line search alpha, max atom move = 1 3.67103e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.065 | 28.065 | 28.065 | 0.0 | 91.51 Neigh | 0.46043 | 0.46043 | 0.46043 | 0.0 | 1.50 Comm | 0.63962 | 0.63962 | 0.63962 | 0.0 | 2.09 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.042878 | 0.042878 | 0.042878 | 0.0 | 0.14 Other | | 1.461 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369950 -490.75248 -490.75248 -149.73114 431.19879 -157.60903 -722.78318 -490.75248 0 370000 -490.75348 -490.75348 -13.430631 -1.5696693 -30.316807 -8.4054182 -490.75348 0 370100 -490.75352 -490.75352 -0.87122814 -1.1566214 -2.4310812 0.97401823 -490.75352 0 370200 -490.75352 -490.75352 2.3549077 2.6893301 3.7840521 0.59134081 -490.75352 0 370300 -490.75352 -490.75352 -0.12353713 -0.11749371 -0.2285042 -0.024613492 -490.75352 0 370400 -490.75352 -490.75352 0.058490907 -0.026017035 0.064367702 0.13712205 -490.75352 0 370500 -490.75352 -490.75352 0.00060572318 0.0053314999 0.00092814691 -0.0044424773 -490.75352 0 370600 -490.75352 -490.75352 2.576943e-06 2.1573563e-05 -2.0180939e-06 -1.182464e-05 -490.75352 0 370700 -490.75352 -490.75352 3.6662923e-08 2.9489645e-07 -6.6775774e-08 -1.1813191e-07 -490.75352 0 370800 -490.75352 -490.75352 -1.5380193e-08 -2.6999482e-08 -1.149628e-08 -7.6448188e-09 -490.75352 0 370900 -490.75352 -490.75352 3.3413786e-09 1.1201967e-08 -4.131308e-10 -7.6470037e-10 -490.75352 0 370918 -490.75352 -490.75352 -5.1447478e-09 -2.0391092e-09 -1.0638435e-08 -2.7566993e-09 -490.75352 0 Loop time of 32.7703 on 1 procs for 968 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.752476753 -490.753523109 -490.753523109 Force two-norm initial, final = 0.704046 9.47901e-12 Force max component initial, final = 0.572793 8.43049e-12 Final line search alpha, max atom move = 1 8.43049e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.835 | 29.835 | 29.835 | 0.0 | 91.04 Neigh | 0.61969 | 0.61969 | 0.61969 | 0.0 | 1.89 Comm | 0.73758 | 0.73758 | 0.73758 | 0.0 | 2.25 Output | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.00 Modify | 0.038945 | 0.038945 | 0.038945 | 0.0 | 0.12 Other | | 1.539 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370918 -490.84483 -490.84483 -191.268 575.96703 -208.24301 -941.52803 -490.84483 0 371000 -490.84663 -490.84663 -73.813354 -157.19668 -77.575962 13.332582 -490.84663 0 371100 -490.84666 -490.84666 -1.3626729 4.4589895 -7.5351961 -1.011812 -490.84666 0 371200 -490.84666 -490.84666 -0.38227724 0.54310098 -2.1810859 0.49115321 -490.84666 0 371300 -490.84666 -490.84666 0.24808504 0.24661641 0.48266288 0.014975836 -490.84666 0 371400 -490.84666 -490.84666 -0.00022094385 -0.0206114 0.00039260111 0.019555968 -490.84666 0 371500 -490.84666 -490.84666 0.0003723319 0.00065884111 -0.00048845737 0.00094661195 -490.84666 0 371600 -490.84666 -490.84666 -0.00016052226 -0.0002422727 -0.00021923302 -2.006108e-05 -490.84666 0 371697 -490.84666 -490.84666 -2.5676886e-08 5.0311716e-08 1.6080977e-07 -2.8815215e-07 -490.84666 0 Loop time of 26.8701 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.844829845 -490.846656688 -490.846656688 Force two-norm initial, final = 0.923638 2.65965e-10 Force max component initial, final = 0.746068 2.28353e-10 Final line search alpha, max atom move = 1 2.28353e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.057 | 24.057 | 24.057 | 0.0 | 89.53 Neigh | 0.9215 | 0.9215 | 0.9215 | 0.0 | 3.43 Comm | 0.57056 | 0.57056 | 0.57056 | 0.0 | 2.12 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 0.01 Other | | 1.319 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371697 -490.95555 -490.95555 -231.15639 687.37132 -259.85987 -1120.9806 -490.95555 0 371700 -490.95613 -490.95613 60.46182 -526.72603 985.89413 -277.78264 -490.95613 0 371800 -490.95816 -490.95816 -3.6655954 0.41545969 -10.174252 -1.2379941 -490.95816 0 371900 -490.95816 -490.95816 -0.067194912 3.016377 -0.47156918 -2.7463926 -490.95816 0 372000 -490.95816 -490.95816 2.9180555 1.0355816 3.6918711 4.0267138 -490.95816 0 372100 -490.95816 -490.95816 0.031982885 0.56873898 -0.06364186 -0.40914846 -490.95816 0 372200 -490.95816 -490.95816 -0.00089380224 0.012325491 -0.004145724 -0.010861174 -490.95816 0 372300 -490.95816 -490.95816 -3.4078951e-06 6.9574671e-06 -3.4641807e-06 -1.3716972e-05 -490.95816 0 372400 -490.95816 -490.95816 -5.1705341e-07 -7.5948535e-07 1.5712691e-08 -8.0738758e-07 -490.95816 0 372500 -490.95816 -490.95816 -1.8646557e-08 -5.4591161e-08 -3.0292075e-09 1.6806975e-09 -490.95816 0 372562 -490.95816 -490.95816 2.7369216e-09 -1.5424658e-09 5.2571771e-09 4.4960533e-09 -490.95816 0 Loop time of 29.4889 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 = -490.955548947 -490.958163628 -490.958163628 Force two-norm initial, final = 1.1018 8.70398e-12 Force max component initial, final = 0.888149 4.1651e-12 Final line search alpha, max atom move = 1 4.1651e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.952 | 26.952 | 26.952 | 0.0 | 91.40 Neigh | 0.68391 | 0.68391 | 0.68391 | 0.0 | 2.32 Comm | 0.55189 | 0.55189 | 0.55189 | 0.0 | 1.87 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.022507 | 0.022507 | 0.022507 | 0.0 | 0.08 Other | | 1.278 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 372562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372562 -491.07825 -491.07825 -256.60522 760.35014 -301.68216 -1228.4836 -491.07825 0 372600 -491.08127 -491.08127 68.651326 -18.075711 5.7757902 218.2539 -491.08127 0 372700 -491.08145 -491.08145 -1.3173928 -0.83055875 -0.97204285 -2.1495769 -491.08145 0 372800 -491.08145 -491.08145 -2.3567168 -2.8834219 -3.8088182 -0.37791022 -491.08145 0 372900 -491.08145 -491.08145 0.48765381 -0.14664138 0.90964881 0.699954 -491.08145 0 373000 -491.08146 -491.08146 0.41100956 0.18400727 0.20718468 0.84183672 -491.08146 0 373100 -491.08146 -491.08146 0.021761356 0.037296047 0.042671278 -0.014683257 -491.08146 0 373200 -491.08146 -491.08146 -0.016173333 -0.026476778 0.0085795724 -0.030622794 -491.08146 0 373300 -491.08146 -491.08146 4.8805165e-06 2.0916557e-05 -7.4694869e-06 1.1944793e-06 -491.08146 0 373400 -491.08146 -491.08146 2.3703312e-06 2.6443707e-06 2.2320262e-06 2.2345968e-06 -491.08146 0 373500 -491.08146 -491.08146 5.9576661e-09 2.0369372e-10 4.2299373e-09 1.3439367e-08 -491.08146 0 373526 -491.08146 -491.08146 4.0526536e-09 6.4897639e-09 -1.784312e-08 2.3511317e-08 -491.08146 0 Loop time of 33.1381 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.078247437 -491.081455038 -491.081455038 Force two-norm initial, final = 1.21302 2.65081e-11 Force max component initial, final = 0.973173 1.86275e-11 Final line search alpha, max atom move = 1 1.86275e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.716 | 29.716 | 29.716 | 0.0 | 89.67 Neigh | 1.0786 | 1.0786 | 1.0786 | 0.0 | 3.25 Comm | 0.74999 | 0.74999 | 0.74999 | 0.0 | 2.26 Output | 0.020919 | 0.020919 | 0.020919 | 0.0 | 0.06 Modify | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.01 Other | | 1.57 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373526 -491.20459 -491.20459 -260.39017 797.90265 -329.08478 -1249.9884 -491.20459 0 373600 -491.20792 -491.20792 -2.6659858 2.2726459 1.5165309 -11.787134 -491.20792 0 373700 -491.20799 -491.20799 1.161048 2.1580392 0.44550369 0.87960106 -491.20799 0 373800 -491.20799 -491.20799 -0.011989653 -0.074305406 -0.085428753 0.1237652 -491.20799 0 373900 -491.20799 -491.20799 0.078111666 0.5586073 -0.19252674 -0.13174556 -491.20799 0 374000 -491.20799 -491.20799 6.7895373e-05 0.00047502106 -0.00027133169 -3.2431209e-09 -491.20799 0 374100 -491.20799 -491.20799 5.6624725e-07 -1.1494796e-05 8.0982191e-06 5.0953183e-06 -491.20799 0 374151 -491.20799 -491.20799 6.1669249e-07 1.5824252e-06 -1.9563312e-07 4.6328542e-07 -491.20799 0 Loop time of 24.252 on 1 procs for 625 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.2045886 -491.207992759 -491.207992759 Force two-norm initial, final = 1.24773 1.38575e-09 Force max component initial, final = 0.990041 1.25275e-09 Final line search alpha, max atom move = 1 1.25275e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.681 | 21.681 | 21.681 | 0.0 | 89.40 Neigh | 0.8053 | 0.8053 | 0.8053 | 0.0 | 3.32 Comm | 0.50931 | 0.50931 | 0.50931 | 0.0 | 2.10 Output | 0.020761 | 0.020761 | 0.020761 | 0.0 | 0.09 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.01 Other | | 1.234 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374151 -491.32422 -491.32422 -243.91349 785.23719 -347.41701 -1169.5607 -491.32422 0 374200 -491.32716 -491.32716 21.2869 19.261295 21.810304 22.7891 -491.32716 0 374300 -491.32728 -491.32728 -1.4020744 -0.073448437 -0.9557461 -3.1770288 -491.32728 0 374400 -491.32728 -491.32728 -0.2517482 0.17860626 -0.37402674 -0.55982414 -491.32728 0 374500 -491.32728 -491.32728 -0.15239627 -0.071418597 -0.3150371 -0.070733109 -491.32728 0 374600 -491.32728 -491.32728 -0.00095240416 0.0058712067 0.0011193229 -0.0098477421 -491.32728 0 374700 -491.32728 -491.32728 -0.00016006237 -2.1041002e-05 -0.00026971651 -0.0001894296 -491.32728 0 374800 -491.32728 -491.32728 -1.8844113e-08 -2.1613071e-07 4.5413013e-08 1.1418536e-07 -491.32728 0 374900 -491.32728 -491.32728 8.8790132e-09 7.5165388e-08 -6.9366341e-08 2.0837993e-08 -491.32728 0 375000 -491.32728 -491.32728 -4.888257e-09 -2.2621609e-08 -6.3833469e-08 7.1790307e-08 -491.32728 0 375029 -491.32728 -491.32728 -2.129344e-09 -1.9445629e-08 6.7797098e-09 6.277887e-09 -491.32728 0 Loop time of 29.9829 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.324216008 -491.32727808 -491.32727808 Force two-norm initial, final = 1.19051 1.72726e-11 Force max component initial, final = 0.926183 1.53918e-11 Final line search alpha, max atom move = 1 1.53918e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.228 | 27.228 | 27.228 | 0.0 | 90.81 Neigh | 0.72328 | 0.72328 | 0.72328 | 0.0 | 2.41 Comm | 0.51657 | 0.51657 | 0.51657 | 0.0 | 1.72 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.0021193 | 0.0021193 | 0.0021193 | 0.0 | 0.01 Other | | 1.513 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375029 -491.42533 -491.42533 -202.83774 717.71458 -349.44932 -976.77848 -491.42533 0 375100 -491.42748 -491.42748 -9.3258505 -43.449464 26.698811 -11.226898 -491.42748 0 375200 -491.42754 -491.42754 0.95336123 0.46523129 1.9258415 0.4690109 -491.42754 0 375300 -491.42754 -491.42754 1.1800783 0.8155531 1.8767363 0.84794551 -491.42754 0 375400 -491.42754 -491.42754 -0.0017401408 0.29953676 -0.1599374 -0.14481979 -491.42754 0 375500 -491.42754 -491.42754 0.05339048 0.069413081 -0.030544769 0.12130313 -491.42754 0 375600 -491.42754 -491.42754 0.00065407412 0.00095851975 0.0015308798 -0.00052717722 -491.42754 0 375700 -491.42754 -491.42754 0.000117297 0.0001017023 9.3810733e-05 0.00015637796 -491.42754 0 375722 -491.42754 -491.42754 8.8498857e-06 1.817555e-06 4.7632717e-05 -2.2900615e-05 -491.42754 0 Loop time of 23.7756 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 = -491.425332287 -491.427542135 -491.427542135 Force two-norm initial, final = 1.03287 8.38525e-08 Force max component initial, final = 0.773398 3.77168e-08 Final line search alpha, max atom move = 1 3.77168e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.355 | 21.355 | 21.355 | 0.0 | 89.82 Neigh | 0.67252 | 0.67252 | 0.67252 | 0.0 | 2.83 Comm | 0.53401 | 0.53401 | 0.53401 | 0.0 | 2.25 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.022107 | 0.022107 | 0.022107 | 0.0 | 0.09 Other | | 1.192 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375722 -491.49574 -491.49574 -140.96487 585.1355 -329.81911 -678.21099 -491.49574 0 375800 -491.49682 -491.49682 -6.608354 -16.752583 -6.2526544 3.1801754 -491.49682 0 375900 -491.49686 -491.49686 1.9522821 0.24109115 1.0409104 4.5748447 -491.49686 0 376000 -491.49686 -491.49686 0.036657685 0.27238666 -0.087771193 -0.074642412 -491.49686 0 376100 -491.49686 -491.49686 0.11569098 0.21459355 0.16433916 -0.031859766 -491.49686 0 376200 -491.49686 -491.49686 5.9963029e-05 -0.00010287007 0.0012197107 -0.00093695157 -491.49686 0 376218 -491.49686 -491.49686 -3.828526e-06 -0.00019818345 0.00024647342 -5.9775551e-05 -491.49686 0 Loop time of 17.5714 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.495739262 -491.496857321 -491.496857321 Force two-norm initial, final = 0.777904 2.90856e-07 Force max component initial, final = 0.53693 1.95144e-07 Final line search alpha, max atom move = 1 1.95144e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.55 | 15.55 | 15.55 | 0.0 | 88.50 Neigh | 0.84243 | 0.84243 | 0.84243 | 0.0 | 4.79 Comm | 0.45123 | 0.45123 | 0.45123 | 0.0 | 2.57 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.017493 | 0.017493 | 0.017493 | 0.0 | 0.10 Other | | 0.7095 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376218 -491.52493 -491.52493 -55.784064 400.87821 -287.64356 -280.58684 -491.52493 0 376300 -491.52518 -491.52518 -3.6879558 -6.928673 -1.5710022 -2.5641922 -491.52518 0 376400 -491.52518 -491.52518 -0.10832042 0.10933301 0.057958244 -0.4922525 -491.52518 0 376500 -491.52518 -491.52518 -0.82227319 -1.9177654 -0.30769988 -0.2413543 -491.52518 0 376600 -491.52518 -491.52518 0.0058296807 -0.047678135 0.14152178 -0.076354606 -491.52518 0 376700 -491.52518 -491.52518 0.00061239147 -0.00042106002 0.0014233193 0.00083491508 -491.52518 0 376800 -491.52518 -491.52518 3.4047116e-05 6.2372833e-05 8.1417192e-05 -4.1648675e-05 -491.52518 0 376900 -491.52518 -491.52518 -1.1554574e-06 -1.4871501e-07 -1.5710959e-06 -1.7465612e-06 -491.52518 0 376930 -491.52518 -491.52518 3.5484226e-08 -2.3925312e-08 -4.3767084e-08 1.7414507e-07 -491.52518 0 Loop time of 24.2316 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.524933538 -491.525184261 -491.525184261 Force two-norm initial, final = 0.45687 1.49723e-10 Force max component initial, final = 0.317343 1.37862e-10 Final line search alpha, max atom move = 1 1.37862e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.236 | 22.236 | 22.236 | 0.0 | 91.76 Neigh | 0.55076 | 0.55076 | 0.55076 | 0.0 | 2.27 Comm | 0.2357 | 0.2357 | 0.2357 | 0.0 | 0.97 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0017087 | 0.0017087 | 0.0017087 | 0.0 | 0.01 Other | | 1.207 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376930 -491.50638 -491.50638 38.222777 167.36289 -232.93651 180.24195 -491.50638 0 377000 -491.50649 -491.50649 -4.6517793 -22.799376 -4.1655601 13.009598 -491.50649 0 377100 -491.5065 -491.5065 2.2700578 4.4300393 4.8807524 -2.5006183 -491.5065 0 377200 -491.5065 -491.5065 -0.074734879 -0.67792541 0.12870386 0.32501691 -491.5065 0 377300 -491.5065 -491.5065 -0.014641937 -0.019741611 0.0011844539 -0.025368654 -491.5065 0 377400 -491.5065 -491.5065 -0.0012669303 -0.00014469881 -0.0021907152 -0.0014653768 -491.5065 0 377500 -491.5065 -491.5065 -2.6067142e-05 -3.0962623e-05 -1.8156935e-05 -2.908187e-05 -491.5065 0 377517 -491.5065 -491.5065 2.5497213e-07 -5.3845937e-07 1.955515e-07 1.1078243e-06 -491.5065 0 Loop time of 19.7675 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.50637702 -491.506497573 -491.506497573 Force two-norm initial, final = 0.275036 2.33991e-09 Force max component initial, final = 0.184391 8.76925e-10 Final line search alpha, max atom move = 1 8.76925e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.272 | 18.272 | 18.272 | 0.0 | 92.43 Neigh | 0.24688 | 0.24688 | 0.24688 | 0.0 | 1.25 Comm | 0.342 | 0.342 | 0.342 | 0.0 | 1.73 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.021779 | 0.021779 | 0.021779 | 0.0 | 0.11 Other | | 0.8845 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9223 ave 9223 max 9223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 377517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377517 -491.43935 -491.43935 136.08653 -77.486837 -167.43485 653.18128 -491.43935 0 377600 -491.4403 -491.4403 10.07526 11.831437 1.3339735 17.060369 -491.4403 0 377700 -491.44031 -491.44031 -0.044727016 -1.3534728 1.5796477 -0.36035588 -491.44031 0 377800 -491.44031 -491.44031 -0.07380763 -1.0038725 1.8965907 -1.1141412 -491.44031 0 377900 -491.44031 -491.44031 0.027168352 0.28444429 -0.031726735 -0.1712125 -491.44031 0 378000 -491.44031 -491.44031 -0.00023565167 -0.0024697526 0.0024413941 -0.00067859643 -491.44031 0 378100 -491.44031 -491.44031 -0.00018256437 -0.0011788813 0.00091321964 -0.0002820314 -491.44031 0 378200 -491.44031 -491.44031 -1.6439668e-07 2.5755165e-07 7.5326734e-07 -1.504009e-06 -491.44031 0 378280 -491.44031 -491.44031 9.4237151e-07 9.6173987e-07 8.0684716e-07 1.0585275e-06 -491.44031 0 Loop time of 26.0995 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.439346629 -491.440306761 -491.440306761 Force two-norm initial, final = 0.5671 1.32765e-09 Force max component initial, final = 0.517065 8.37868e-10 Final line search alpha, max atom move = 1 8.37868e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.746 | 23.746 | 23.746 | 0.0 | 90.98 Neigh | 0.698 | 0.698 | 0.698 | 0.0 | 2.67 Comm | 0.40648 | 0.40648 | 0.40648 | 0.0 | 1.56 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 0.01 Other | | 1.247 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 378280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378280 -491.32921 -491.32921 227.09336 -307.50732 -104.48263 1093.27 -491.32921 0 378300 -491.33146 -491.33146 27.086664 14.144623 10.477546 56.637823 -491.33146 0 378400 -491.33176 -491.33176 0.92256165 3.4593804 -4.6486637 3.9569683 -491.33176 0 378500 -491.33177 -491.33177 0.92698648 -0.92109685 -0.36157616 4.0636324 -491.33177 0 378600 -491.33177 -491.33177 0.57484299 0.5904983 0.62601434 0.50801632 -491.33177 0 378700 -491.33177 -491.33177 0.11376287 0.21096364 0.018853806 0.11147117 -491.33177 0 378800 -491.33177 -491.33177 0.00015319562 -0.00052549211 0.00066601082 0.00031906814 -491.33177 0 378900 -491.33177 -491.33177 3.1765228e-06 2.3344253e-05 -1.6960229e-05 3.1455436e-06 -491.33177 0 379000 -491.33177 -491.33177 1.4689569e-07 1.4646421e-07 2.845775e-07 9.6453545e-09 -491.33177 0 379100 -491.33177 -491.33177 8.3892739e-10 -5.0099949e-09 2.4552892e-09 5.0714879e-09 -491.33177 0 379179 -491.33177 -491.33177 2.7961391e-09 4.0881101e-09 -3.0714052e-09 7.3717124e-09 -491.33177 0 Loop time of 30.706 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 = -491.329213136 -491.331768016 -491.331768016 Force two-norm initial, final = 0.950561 7.62886e-12 Force max component initial, final = 0.865513 5.83517e-12 Final line search alpha, max atom move = 1 5.83517e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.862 | 27.862 | 27.862 | 0.0 | 90.74 Neigh | 0.6461 | 0.6461 | 0.6461 | 0.0 | 2.10 Comm | 0.56008 | 0.56008 | 0.56008 | 0.0 | 1.82 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.022644 | 0.022644 | 0.022644 | 0.0 | 0.07 Other | | 1.614 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379179 -491.18613 -491.18613 297.77996 -508.61443 -43.229081 1445.1834 -491.18613 0 379200 -491.19001 -491.19001 -78.956855 -45.830515 11.904387 -202.94444 -491.19001 0 379300 -491.19045 -491.19045 -5.9797564 -31.066164 5.0650939 8.0618011 -491.19045 0 379400 -491.19046 -491.19046 -1.343334 1.6108958 -5.4428007 -0.19809705 -491.19046 0 379500 -491.19046 -491.19046 -0.74327591 -3.2186911 1.2926857 -0.30382238 -491.19046 0 379600 -491.19046 -491.19046 0.11356179 0.072406919 0.044555503 0.22372295 -491.19046 0 379634 -491.19046 -491.19046 -0.077252444 -0.11170064 -0.04734008 -0.072716616 -491.19046 0 Loop time of 16.1937 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.186131984 -491.190463734 -491.190463734 Force two-norm initial, final = 1.2746 0.000134538 Force max component initial, final = 1.14427 8.84781e-05 Final line search alpha, max atom move = 1 8.84781e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.15 | 14.15 | 14.15 | 0.0 | 87.38 Neigh | 0.91958 | 0.91958 | 0.91958 | 0.0 | 5.68 Comm | 0.41553 | 0.41553 | 0.41553 | 0.0 | 2.57 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.13 Other | | 0.6871 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379634 -491.02253 -491.02253 350.95418 -650.05321 10.405682 1692.5101 -491.02253 0 379700 -491.02816 -491.02816 -38.785367 -45.339113 -108.32205 37.30506 -491.02816 0 379800 -491.02826 -491.02826 2.8331491 0.17119643 0.81824355 7.5100072 -491.02826 0 379900 -491.02826 -491.02826 -0.49903214 -1.1090457 -0.16628614 -0.22176457 -491.02826 0 380000 -491.02826 -491.02826 -0.033992217 0.041766715 -0.070092521 -0.073650846 -491.02826 0 380100 -491.02826 -491.02826 -0.0003873383 -0.00045383596 -0.00060152936 -0.00010664957 -491.02826 0 380200 -491.02826 -491.02826 -1.5115262e-05 -3.4474484e-05 -4.4743398e-06 -6.3969609e-06 -491.02826 0 380300 -491.02826 -491.02826 -2.7132331e-09 -2.889448e-09 -3.3459528e-09 -1.9042985e-09 -491.02826 0 380400 -491.02826 -491.02826 -1.2954406e-09 8.9678984e-09 -2.485941e-09 -1.0368279e-08 -491.02826 0 380437 -491.02826 -491.02826 -1.0591897e-09 -3.3974602e-10 4.3615052e-10 -3.2739735e-09 -491.02826 0 Loop time of 27.8944 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 = -491.02252932 -491.028257381 -491.028257381 Force two-norm initial, final = 1.50499 3.86051e-12 Force max component initial, final = 1.34034 2.59225e-12 Final line search alpha, max atom move = 1 2.59225e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.086 | 25.086 | 25.086 | 0.0 | 89.93 Neigh | 1.0629 | 1.0629 | 1.0629 | 0.0 | 3.81 Comm | 0.57878 | 0.57878 | 0.57878 | 0.0 | 2.07 Output | 0.020849 | 0.020849 | 0.020849 | 0.0 | 0.07 Modify | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 0.01 Other | | 1.144 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380437 -490.85082 -490.85082 373.54987 -738.75558 44.359132 1815.0461 -490.85082 0 380500 -490.85705 -490.85705 -15.259592 -71.860734 54.587827 -28.505869 -490.85705 0 380600 -490.8572 -490.8572 -3.0288619 -3.9728072 -5.8193576 0.70557918 -490.8572 0 380700 -490.8572 -490.8572 -1.1401774 -0.58848685 -3.7179196 0.88587411 -490.8572 0 380800 -490.8572 -490.8572 0.16108601 -0.071281176 1.2171405 -0.66260127 -490.8572 0 380900 -490.8572 -490.8572 0.012862796 0.013004339 0.015145681 0.010438367 -490.8572 0 381000 -490.8572 -490.8572 3.7446379e-05 6.8282744e-05 1.4309837e-05 2.9746556e-05 -490.8572 0 381020 -490.8572 -490.8572 0.0004460512 -0.00047728514 0.0013328153 0.00048262341 -490.8572 0 Loop time of 20.2018 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 = -490.850816406 -490.857197814 -490.857197814 Force two-norm initial, final = 1.62464 1.19125e-06 Force max component initial, final = 1.43769 1.05586e-06 Final line search alpha, max atom move = 1 1.05586e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.175 | 18.175 | 18.175 | 0.0 | 89.97 Neigh | 0.71466 | 0.71466 | 0.71466 | 0.0 | 3.54 Comm | 0.44087 | 0.44087 | 0.44087 | 0.0 | 2.18 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.021793 | 0.021793 | 0.021793 | 0.0 | 0.11 Other | | 0.8487 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381020 -490.68195 -490.68195 372.16517 -764.00024 66.368219 1814.1275 -490.68195 0 381100 -490.6881 -490.6881 -9.1396319 7.0544166 -5.4504478 -29.022865 -490.6881 0 381200 -490.68817 -490.68817 2.8766473 5.0034284 3.7078023 -0.081288631 -490.68817 0 381300 -490.68817 -490.68817 -0.81342095 -0.36266617 -2.6510233 0.57342661 -490.68817 0 381400 -490.68818 -490.68818 -0.7884155 -0.94961139 -0.4887914 -0.92684369 -490.68818 0 381500 -490.68818 -490.68818 -0.011481904 -0.010055976 -0.045710928 0.021321192 -490.68818 0 381600 -490.68818 -490.68818 -0.00015125708 -0.00068755384 8.1017711e-05 0.00015276489 -490.68818 0 381700 -490.68818 -490.68818 -1.1862588e-06 -1.1779012e-05 -4.8075793e-05 5.6296028e-05 -490.68818 0 381800 -490.68818 -490.68818 4.0936566e-08 3.9134454e-08 3.4150745e-08 4.9524499e-08 -490.68818 0 381807 -490.68818 -490.68818 1.738041e-08 1.3959694e-08 1.8656054e-08 1.9525483e-08 -490.68818 0 Loop time of 26.9653 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.681945885 -490.688175415 -490.688175415 Force two-norm initial, final = 1.63098 3.50277e-11 Force max component initial, final = 1.4373 1.54671e-11 Final line search alpha, max atom move = 1 1.54671e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.482 | 24.482 | 24.482 | 0.0 | 90.79 Neigh | 0.59314 | 0.59314 | 0.59314 | 0.0 | 2.20 Comm | 0.42535 | 0.42535 | 0.42535 | 0.0 | 1.58 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 0.01 Other | | 1.462 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 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 : 381807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381807 -490.52476 -490.52476 349.99765 -738.3152 77.38498 1710.9232 -490.52476 0 381900 -490.53013 -490.53013 21.769901 22.982369 60.275595 -17.948261 -490.53013 0 382000 -490.53019 -490.53019 -2.6544362 -3.0283485 -6.2616384 1.3266783 -490.53019 0 382100 -490.53019 -490.53019 -2.8897305 -2.7600493 -3.3872461 -2.5218963 -490.53019 0 382200 -490.53019 -490.53019 -1.0790747 -1.0509906 -1.1366952 -1.0495382 -490.53019 0 382300 -490.53019 -490.53019 -0.0037295399 -0.70206183 0.15051219 0.54036102 -490.53019 0 382400 -490.53019 -490.53019 0.012053581 0.035957463 0.054909236 -0.054705955 -490.53019 0 382500 -490.53019 -490.53019 -0.0028990807 -0.0017949945 -0.001312779 -0.0055894686 -490.53019 0 382600 -490.53019 -490.53019 1.2981562e-06 2.3890004e-06 2.4259673e-06 -9.2049916e-07 -490.53019 0 382700 -490.53019 -490.53019 1.3403415e-08 7.8263192e-09 2.5887914e-08 6.496011e-09 -490.53019 0 382791 -490.53019 -490.53019 -7.3216319e-10 3.2290194e-09 4.6579084e-09 -1.0083417e-08 -490.53019 0 Loop time of 33.9922 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 = -490.524758692 -490.530192296 -490.530192296 Force two-norm initial, final = 1.54333 9.55054e-12 Force max component initial, final = 1.35586 7.98969e-12 Final line search alpha, max atom move = 1 7.98969e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.511 | 30.511 | 30.511 | 0.0 | 89.76 Neigh | 1.1929 | 1.1929 | 1.1929 | 0.0 | 3.51 Comm | 0.68837 | 0.68837 | 0.68837 | 0.0 | 2.03 Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.00 Modify | 0.043282 | 0.043282 | 0.043282 | 0.0 | 0.13 Other | | 1.557 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71126 ave 71126 max 71126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71126 Ave neighs/atom = 613.155 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382791 -490.38602 -490.38602 314.05503 -668.37119 78.357156 1532.1791 -490.38602 0 382800 -490.38934 -490.38934 -79.805407 247.85317 -232.93303 -254.33636 -490.38934 0 382900 -490.39028 -490.39028 6.9543648 9.2055612 5.0032827 6.6542505 -490.39028 0 383000 -490.39029 -490.39029 0.04352909 -0.42104885 0.72047958 -0.16884346 -490.39029 0 383100 -490.39029 -490.39029 -0.26404691 -0.24505515 -0.53811498 -0.0089706012 -490.39029 0 383200 -490.39029 -490.39029 0.0059463718 0.0099554341 0.0047820241 0.0031016573 -490.39029 0 383300 -490.39029 -490.39029 0.00025264685 0.00038406892 0.00075071675 -0.00037684512 -490.39029 0 383400 -490.39029 -490.39029 4.2003857e-07 8.8508821e-07 8.291179e-07 -4.540904e-07 -490.39029 0 383500 -490.39029 -490.39029 -3.9019634e-08 -4.2659421e-08 -2.4985856e-08 -4.9413624e-08 -490.39029 0 383546 -490.39029 -490.39029 -3.7750976e-09 -9.1663552e-09 -4.4787084e-09 2.319771e-09 -490.39029 0 Loop time of 26.1434 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.386024082 -490.390292558 -490.390292558 Force two-norm initial, final = 1.38366 1.5511e-11 Force max component initial, final = 1.21449 7.26883e-12 Final line search alpha, max atom move = 1 7.26883e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.562 | 23.562 | 23.562 | 0.0 | 90.13 Neigh | 0.90727 | 0.90727 | 0.90727 | 0.0 | 3.47 Comm | 0.41678 | 0.41678 | 0.41678 | 0.0 | 1.59 Output | 0.02088 | 0.02088 | 0.02088 | 0.0 | 0.08 Modify | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 0.01 Other | | 1.235 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 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 : 383546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383546 -490.27072 -490.27072 263.51993 -567.03093 71.509325 1286.0814 -490.27072 0 383600 -490.27361 -490.27361 -14.389764 -34.358349 -11.816489 3.0055469 -490.27361 0 383700 -490.27369 -490.27369 -0.99346219 -1.9098583 -1.1046177 0.034089432 -490.27369 0 383800 -490.27369 -490.27369 0.037118485 -0.073910573 -1.5071746 1.6924407 -490.27369 0 383900 -490.27369 -490.27369 -4.7297991e-05 0.015269686 -0.0078899445 -0.0075216355 -490.27369 0 384000 -490.27369 -490.27369 -0.0036093771 -0.0030040876 -0.0026267166 -0.0051973271 -490.27369 0 384100 -490.27369 -490.27369 3.6514682e-06 -1.2137166e-06 1.1117464e-05 1.050657e-06 -490.27369 0 384200 -490.27369 -490.27369 -5.1509059e-09 1.2512121e-07 -3.8946082e-08 -1.0162785e-07 -490.27369 0 384300 -490.27369 -490.27369 -4.7572424e-08 -3.8607474e-09 -3.282049e-09 -1.3557448e-07 -490.27369 0 384303 -490.27369 -490.27369 -1.9956357e-08 1.9074234e-08 1.1383649e-08 -9.0326954e-08 -490.27369 0 Loop time of 25.9548 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.270717395 -490.273689403 -490.273689403 Force two-norm initial, final = 1.16297 7.52917e-11 Force max component initial, final = 1.01964 7.16072e-11 Final line search alpha, max atom move = 1 7.16072e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.68 | 23.68 | 23.68 | 0.0 | 91.24 Neigh | 0.65441 | 0.65441 | 0.65441 | 0.0 | 2.52 Comm | 0.44294 | 0.44294 | 0.44294 | 0.0 | 1.71 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.022242 | 0.022242 | 0.022242 | 0.0 | 0.09 Other | | 1.155 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71078 ave 71078 max 71078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71078 Ave neighs/atom = 612.741 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384303 -490.18233 -490.18233 200.43001 -439.26856 55.277809 985.28078 -490.18233 0 384400 -490.18407 -490.18407 0.079513783 -8.9041395 8.6157727 0.52690814 -490.18407 0 384500 -490.18408 -490.18408 2.2625426 -0.45949652 6.0812186 1.1659057 -490.18408 0 384600 -490.18408 -490.18408 -0.75288354 0.85351841 -0.9777526 -2.1344164 -490.18408 0 384700 -490.18408 -490.18408 0.4356803 0.26101045 0.96282227 0.083208178 -490.18408 0 384800 -490.18408 -490.18408 0.025660681 0.095773609 0.023005945 -0.04179751 -490.18408 0 384836 -490.18408 -490.18408 0.0075886681 0.0071966493 0.0064909687 0.0090783862 -490.18408 0 Loop time of 18.5655 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.182329781 -490.184082097 -490.184082097 Force two-norm initial, final = 0.892804 2.35614e-05 Force max component initial, final = 0.781301 7.19844e-06 Final line search alpha, max atom move = 1 7.19844e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.568 | 16.568 | 16.568 | 0.0 | 89.24 Neigh | 0.8376 | 0.8376 | 0.8376 | 0.0 | 4.51 Comm | 0.30628 | 0.30628 | 0.30628 | 0.0 | 1.65 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.01 Other | | 0.8517 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71078 ave 71078 max 71078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71078 Ave neighs/atom = 612.741 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384836 -490.12307 -490.12307 139.6777 -293.2532 40.887079 671.39923 -490.12307 0 384900 -490.12386 -490.12386 -6.4879988 -8.0855828 -2.667334 -8.7110796 -490.12386 0 385000 -490.12388 -490.12388 -0.054735981 -0.14323909 0.28038016 -0.30134902 -490.12388 0 385100 -490.12388 -490.12388 -0.47684821 -0.36737162 -0.75808949 -0.30508353 -490.12388 0 385200 -490.12388 -490.12388 0.029261287 0.016821508 0.043924354 0.027038 -490.12388 0 385300 -490.12388 -490.12388 -9.5552806e-06 0.00040042829 0.0002990269 -0.00072812104 -490.12388 0 385400 -490.12388 -490.12388 -2.8303297e-06 2.2709548e-05 -2.6884467e-05 -4.3160702e-06 -490.12388 0 385444 -490.12388 -490.12388 7.2154237e-07 1.6036948e-06 -2.5374702e-07 8.1467935e-07 -490.12388 0 Loop time of 20.6489 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.123069855 -490.123877236 -490.123877236 Force two-norm initial, final = 0.606223 2.94012e-09 Force max component initial, final = 0.532477 1.2721e-09 Final line search alpha, max atom move = 1 1.2721e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.856 | 18.856 | 18.856 | 0.0 | 91.31 Neigh | 0.52089 | 0.52089 | 0.52089 | 0.0 | 2.52 Comm | 0.46948 | 0.46948 | 0.46948 | 0.0 | 2.27 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.01 Other | | 0.8012 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 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 : 385444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385444 -490.09432 -490.09432 65.009558 -144.33292 16.135553 323.22604 -490.09432 0 385500 -490.09451 -490.09451 -2.2899302 -46.758277 9.1722115 30.716275 -490.09451 0 385600 -490.09452 -490.09452 -0.053584231 0.84611026 -1.8593481 0.85248515 -490.09452 0 385700 -490.09452 -490.09452 -0.06792488 -0.26031388 0.06660101 -0.010061766 -490.09452 0 385800 -490.09452 -490.09452 0.12082596 -0.1493134 0.1463902 0.36540107 -490.09452 0 385900 -490.09452 -490.09452 -0.0084582795 -0.0016724286 -0.014405535 -0.0092968749 -490.09452 0 386000 -490.09452 -490.09452 -0.00035293796 -0.00094742781 -3.7109714e-05 -7.4276369e-05 -490.09452 0 386100 -490.09452 -490.09452 -1.8344377e-06 7.0015676e-06 5.6840866e-06 -1.8188967e-05 -490.09452 0 386200 -490.09452 -490.09452 1.8414882e-07 3.1061104e-07 -2.9170594e-08 2.71006e-07 -490.09452 0 386296 -490.09452 -490.09452 1.0395303e-08 6.9261528e-09 1.5650112e-08 8.6096444e-09 -490.09452 0 Loop time of 28.5667 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 = energy tolerance Energy initial, next-to-last, final = -490.09431647 -490.094518726 -490.094518726 Force two-norm initial, final = 0.293665 1.75334e-11 Force max component initial, final = 0.256372 1.24135e-11 Final line search alpha, max atom move = 1 1.24135e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.226 | 26.226 | 26.226 | 0.0 | 91.81 Neigh | 0.34753 | 0.34753 | 0.34753 | 0.0 | 1.22 Comm | 0.66019 | 0.66019 | 0.66019 | 0.0 | 2.31 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.0021384 | 0.0021384 | 0.0021384 | 0.0 | 0.01 Other | | 1.33 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 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 : 386296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386296 -490.09661 -490.09661 -4.0075338 11.611921 -1.767449 -21.867074 -490.09661 0 386300 -490.09662 -490.09662 14.343337 11.405943 12.075055 19.549014 -490.09662 0 386400 -490.09662 -490.09662 -0.95174401 -1.004404 1.1403876 -2.9912155 -490.09662 0 386500 -490.09662 -490.09662 0.11661583 0.10044135 0.0806938 0.16871233 -490.09662 0 386600 -490.09662 -490.09662 0.028536418 0.038519561 0.022841922 0.024247771 -490.09662 0 386700 -490.09662 -490.09662 0.00017969117 0.00030097457 0.00022697142 1.112753e-05 -490.09662 0 386800 -490.09662 -490.09662 2.7749887e-06 2.4413103e-06 3.0046564e-06 2.8789996e-06 -490.09662 0 386825 -490.09662 -490.09662 -2.514258e-07 6.6807558e-06 -3.1519348e-06 -4.2830983e-06 -490.09662 0 Loop time of 17.5631 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.096605347 -490.096623094 -490.096623094 Force two-norm initial, final = 0.0319217 6.89862e-09 Force max component initial, final = 0.017345 5.29916e-09 Final line search alpha, max atom move = 1 5.29916e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.42 | 16.42 | 16.42 | 0.0 | 93.49 Neigh | 0.0038581 | 0.0038581 | 0.0038581 | 0.0 | 0.02 Comm | 0.28456 | 0.28456 | 0.28456 | 0.0 | 1.62 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.12 Other | | 0.8328 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 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 : 386825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386825 -490.1299 -490.1299 -72.178671 165.93168 -20.054944 -362.41275 -490.1299 0 386900 -490.13015 -490.13015 -16.141153 -11.117462 -33.978962 -3.3270349 -490.13015 0 387000 -490.13015 -490.13015 -0.076840615 1.5326202 0.14833056 -1.9114726 -490.13015 0 387100 -490.13016 -490.13016 -0.16248542 -0.14710068 -0.032092816 -0.30826277 -490.13016 0 387200 -490.13016 -490.13016 0.01081434 0.00045125303 0.015536159 0.016455607 -490.13016 0 387300 -490.13016 -490.13016 0.0011477058 0.00033609152 0.0013594487 0.0017475772 -490.13016 0 387400 -490.13016 -490.13016 -6.7791539e-06 -1.8620256e-05 -1.7265364e-05 1.5548157e-05 -490.13016 0 387480 -490.13016 -490.13016 1.914579e-08 -2.4035883e-07 5.1633411e-09 2.9263286e-07 -490.13016 0 Loop time of 22.2021 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 = -490.129899919 -490.130155187 -490.130155187 Force two-norm initial, final = 0.330399 3.06451e-10 Force max component initial, final = 0.287466 2.32122e-10 Final line search alpha, max atom move = 1 2.32122e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.212 | 20.212 | 20.212 | 0.0 | 91.04 Neigh | 0.36327 | 0.36327 | 0.36327 | 0.0 | 1.64 Comm | 0.51908 | 0.51908 | 0.51908 | 0.0 | 2.34 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.017931 | 0.017931 | 0.017931 | 0.0 | 0.08 Other | | 1.089 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 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 : 387480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387480 -490.19348 -490.19348 -138.16705 313.95637 -38.101414 -690.35612 -490.19348 0 387500 -490.19423 -490.19423 -5.7784578 -66.81111 -9.2277422 58.703479 -490.19423 0 387600 -490.19436 -490.19436 4.7412652 3.4964098 5.1748386 5.5525471 -490.19436 0 387700 -490.19437 -490.19437 0.3999351 1.4404555 0.56006355 -0.80071371 -490.19437 0 387800 -490.19437 -490.19437 0.6558138 0.0089541753 0.26934309 1.6891441 -490.19437 0 387866 -490.19437 -490.19437 -0.023209064 -0.045999209 -0.13648485 0.11285687 -490.19437 0 Loop time of 13.4582 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 = -490.193477212 -490.194365708 -490.194365708 Force two-norm initial, final = 0.627371 0.000232657 Force max component initial, final = 0.547561 0.000108247 Final line search alpha, max atom move = 1 0.000108247 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.896 | 11.896 | 11.896 | 0.0 | 88.39 Neigh | 0.74781 | 0.74781 | 0.74781 | 0.0 | 5.56 Comm | 0.24416 | 0.24416 | 0.24416 | 0.0 | 1.81 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.01 Other | | 0.5689 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387866 -490.28584 -490.28584 -199.58012 445.8259 -55.54109 -989.02518 -490.28584 0 387900 -490.28754 -490.28754 19.340264 20.147332 23.365088 14.508374 -490.28754 0 388000 -490.28769 -490.28769 -6.4598234 -0.23671669 -17.460419 -1.6823351 -490.28769 0 388100 -490.28769 -490.28769 0.034173245 3.7869891 -2.7493615 -0.93510786 -490.28769 0 388200 -490.28769 -490.28769 -0.086848878 -0.60854728 0.0029895879 0.34501106 -490.28769 0 388300 -490.28769 -490.28769 0.034083122 0.0080463935 0.040092137 0.054110835 -490.28769 0 388400 -490.28769 -490.28769 0.0059648547 0.0037603724 0.013656291 0.00047790099 -490.28769 0 388500 -490.28769 -490.28769 8.7266046e-06 -4.4196237e-05 5.9982332e-05 1.0393719e-05 -490.28769 0 388600 -490.28769 -490.28769 -6.6860995e-07 -5.8101423e-06 4.5467004e-06 -7.4238791e-07 -490.28769 0 388674 -490.28769 -490.28769 5.9704518e-09 8.6981553e-09 6.7678983e-09 2.4453018e-09 -490.28769 0 Loop time of 27.4286 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.285843827 -490.287691666 -490.287691666 Force two-norm initial, final = 0.897593 1.1103e-11 Force max component initial, final = 0.784373 6.89639e-12 Final line search alpha, max atom move = 1 6.89639e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.042 | 25.042 | 25.042 | 0.0 | 91.30 Neigh | 0.53534 | 0.53534 | 0.53534 | 0.0 | 1.95 Comm | 0.47624 | 0.47624 | 0.47624 | 0.0 | 1.74 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.01 Other | | 1.373 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 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 : 388674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388674 -490.40454 -490.40454 -259.02024 556.15029 -68.956011 -1264.255 -490.40454 0 388700 -490.40722 -490.40722 -19.453278 -34.04024 75.583381 -99.902974 -490.40722 0 388800 -490.40755 -490.40755 0.67180128 19.995811 4.5436891 -22.524096 -490.40755 0 388900 -490.40757 -490.40757 0.19146748 5.5184673 -0.94641539 -3.9976495 -490.40757 0 389000 -490.40757 -490.40757 -0.36354893 -0.77912049 -1.1866063 0.87508001 -490.40757 0 389100 -490.40757 -490.40757 -0.12180239 0.46531201 -0.82736985 -0.0033493182 -490.40757 0 389200 -490.40757 -490.40757 -0.010410939 -0.028906223 0.10827632 -0.11060291 -490.40757 0 389300 -490.40757 -490.40757 0.010810334 0.011910568 -0.0027089178 0.023229353 -490.40757 0 389400 -490.40757 -490.40757 0.00031516406 0.036217882 -0.02384703 -0.01142536 -490.40757 0 389500 -490.40757 -490.40757 -1.2403753e-06 5.6960279e-07 -3.1245952e-06 -1.1661334e-06 -490.40757 0 389565 -490.40757 -490.40757 1.9188422e-09 4.9827517e-09 3.0805277e-08 -3.0031502e-08 -490.40757 0 Loop time of 31.2915 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.404542718 -490.407574636 -490.407574636 Force two-norm initial, final = 1.1425 1.34708e-10 Force max component initial, final = 1.0025 3.14665e-11 Final line search alpha, max atom move = 1 3.14665e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.511 | 27.511 | 27.511 | 0.0 | 87.92 Neigh | 1.8262 | 1.8262 | 1.8262 | 0.0 | 5.84 Comm | 0.60028 | 0.60028 | 0.60028 | 0.0 | 1.92 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.0022023 | 0.0022023 | 0.0022023 | 0.0 | 0.01 Other | | 1.351 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389565 -490.54589 -490.54589 -302.12518 645.08586 -74.516774 -1476.9446 -490.54589 0 389600 -490.54975 -490.54975 80.384648 58.882998 123.50557 58.765382 -490.54975 0 389700 -490.55014 -490.55014 -23.443379 -25.71702 -37.613306 -6.9998108 -490.55014 0 389800 -490.55015 -490.55015 0.87657427 -0.54872744 -0.81151925 3.9899695 -490.55015 0 389900 -490.55015 -490.55015 0.47968138 0.17883402 0.56614075 0.69406938 -490.55015 0 390000 -490.55015 -490.55015 0.042251451 0.038154378 0.15306249 -0.064462514 -490.55015 0 390100 -490.55015 -490.55015 -0.015531411 -0.11677399 -0.022011695 0.092191454 -490.55015 0 390200 -490.55015 -490.55015 0.014984249 0.043789694 0.11286376 -0.11170071 -490.55015 0 390285 -490.55015 -490.55015 -0.0007015819 -0.016172865 0.002775081 0.011293038 -490.55015 0 Loop time of 24.7642 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 = -490.545894724 -490.550145908 -490.550145908 Force two-norm initial, final = 1.33383 2.98928e-05 Force max component initial, final = 1.17094 1.28165e-05 Final line search alpha, max atom move = 1 1.28165e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.232 | 22.232 | 22.232 | 0.0 | 89.77 Neigh | 0.86456 | 0.86456 | 0.86456 | 0.0 | 3.49 Comm | 0.3837 | 0.3837 | 0.3837 | 0.0 | 1.55 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.08 Modify | 0.022055 | 0.022055 | 0.022055 | 0.0 | 0.09 Other | | 1.241 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390285 -490.70466 -490.70466 -338.67964 692.49914 -71.220353 -1637.3177 -490.70466 0 390300 -490.70884 -490.70884 -18.044654 -187.4895 130.25171 3.1038293 -490.70884 0 390400 -490.70998 -490.70998 1.8119918 7.7536929 22.764408 -25.082126 -490.70998 0 390500 -490.70999 -490.70999 -2.7950146 -4.2471394 0.039272922 -4.1771774 -490.70999 0 390600 -490.70999 -490.70999 0.30868416 1.2932374 0.69825701 -1.0654419 -490.70999 0 390700 -490.70999 -490.70999 -0.090067747 1.539435 -0.9750304 -0.83460781 -490.70999 0 390800 -490.70999 -490.70999 0.006223751 0.0248741 -0.048119466 0.04191662 -490.70999 0 390900 -490.70999 -490.70999 0.0010103708 0.00098628347 0.0016780764 0.00036675264 -490.70999 0 391000 -490.70999 -490.70999 3.012989e-07 -4.0920828e-06 -2.5461502e-05 3.0457482e-05 -490.70999 0 391100 -490.70999 -490.70999 1.66444e-07 -6.7972765e-08 2.2282588e-07 3.4447887e-07 -490.70999 0 391144 -490.70999 -490.70999 -9.2202767e-09 -1.4082206e-08 -1.2272315e-08 -1.3063095e-09 -490.70999 0 Loop time of 29.2236 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.70465903 -490.709986902 -490.709986902 Force two-norm initial, final = 1.4717 2.08345e-11 Force max component initial, final = 1.2978 1.11567e-11 Final line search alpha, max atom move = 1 1.11567e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.486 | 26.486 | 26.486 | 0.0 | 90.63 Neigh | 0.73298 | 0.73298 | 0.73298 | 0.0 | 2.51 Comm | 0.53092 | 0.53092 | 0.53092 | 0.0 | 1.82 Output | 0.020942 | 0.020942 | 0.020942 | 0.0 | 0.07 Modify | 0.002069 | 0.002069 | 0.002069 | 0.0 | 0.01 Other | | 1.451 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391144 -490.87386 -490.87386 -353.93728 712.99457 -60.132257 -1714.6742 -490.87386 0 391200 -490.87949 -490.87949 -48.74548 -80.476801 3.6335743 -69.393212 -490.87949 0 391300 -490.87985 -490.87985 3.1728221 1.9044137 2.9535801 4.6604725 -490.87985 0 391400 -490.87985 -490.87985 -0.34345152 -0.36775546 0.0086075923 -0.67120668 -490.87985 0 391500 -490.87985 -490.87985 -0.020865193 0.091158212 -0.15928353 0.0055297355 -490.87985 0 391600 -490.87985 -490.87985 -2.5916095e-05 9.1156336e-05 -0.00021793354 4.9028916e-05 -490.87985 0 391700 -490.87985 -490.87985 -8.0405404e-07 -1.7931841e-06 1.258393e-06 -1.8773711e-06 -490.87985 0 391800 -490.87985 -490.87985 -1.3157617e-09 4.2633795e-10 6.8613197e-11 -4.4422362e-09 -490.87985 0 391900 -490.87985 -490.87985 -2.1290723e-09 -1.5876571e-09 -9.7372644e-10 -3.8258333e-09 -490.87985 0 391904 -490.87985 -490.87985 1.3081682e-09 2.1733084e-09 5.9385307e-10 1.1573431e-09 -490.87985 0 Loop time of 26.212 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.873858048 -490.87985157 -490.87985157 Force two-norm initial, final = 1.53797 3.23322e-12 Force max component initial, final = 1.35879 1.72136e-12 Final line search alpha, max atom move = 1 1.72136e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.343 | 23.343 | 23.343 | 0.0 | 89.05 Neigh | 1.0586 | 1.0586 | 1.0586 | 0.0 | 4.04 Comm | 0.50313 | 0.50313 | 0.50313 | 0.0 | 1.92 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0018759 | 0.0018759 | 0.0018759 | 0.0 | 0.01 Other | | 1.305 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 87 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 : 391904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391904 -491.04444 -491.04444 -351.82237 681.85377 -38.653329 -1698.6675 -491.04444 0 392000 -491.05041 -491.05041 -5.2031187 25.920502 -17.535427 -23.994431 -491.05041 0 392100 -491.05048 -491.05048 -0.97224597 -1.4618066 -1.8117098 0.35677851 -491.05048 0 392200 -491.05048 -491.05048 0.10812587 -1.5013276 0.055631277 1.770074 -491.05048 0 392300 -491.05048 -491.05048 0.0052770087 0.0052465258 0.0018935053 0.0086909949 -491.05048 0 392400 -491.05048 -491.05048 2.1720665e-07 1.0014398e-06 -1.8728509e-08 -3.3109132e-07 -491.05048 0 392478 -491.05048 -491.05048 -2.9685091e-09 2.9576255e-08 -3.1287005e-08 -7.1947775e-09 -491.05048 0 Loop time of 19.9177 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 = -491.044439217 -491.050482963 -491.050482963 Force two-norm initial, final = 1.51704 7.53889e-11 Force max component initial, final = 1.34578 2.47838e-11 Final line search alpha, max atom move = 1 2.47838e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.779 | 17.779 | 17.779 | 0.0 | 89.26 Neigh | 0.94738 | 0.94738 | 0.94738 | 0.0 | 4.76 Comm | 0.36041 | 0.36041 | 0.36041 | 0.0 | 1.81 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.021896 | 0.021896 | 0.021896 | 0.0 | 0.11 Other | | 0.8091 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 75 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 : 392478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392478 -491.20542 -491.20542 -324.75784 598.49166 -1.9695109 -1570.7957 -491.20542 0 392500 -491.20982 -491.20982 -117.49893 33.745196 -278.66191 -107.58008 -491.20982 0 392600 -491.21072 -491.21072 3.6863814 22.528271 -8.1042112 -3.3649151 -491.21072 0 392700 -491.21074 -491.21074 1.0106658 1.1596353 -1.4102626 3.2826246 -491.21074 0 392800 -491.21074 -491.21074 0.61009327 0.83811256 0.58997797 0.40218927 -491.21074 0 392871 -491.21074 -491.21074 -0.015397846 -0.025638101 -0.028113079 0.0075576411 -491.21074 0 Loop time of 14.271 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.205422609 -491.210744362 -491.210744362 Force two-norm initial, final = 1.39504 3.74481e-05 Force max component initial, final = 1.24418 2.22645e-05 Final line search alpha, max atom move = 1 2.22645e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.22 | 12.22 | 12.22 | 0.0 | 85.63 Neigh | 1.1666 | 1.1666 | 1.1666 | 0.0 | 8.17 Comm | 0.25966 | 0.25966 | 0.25966 | 0.0 | 1.82 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.01 Other | | 0.6236 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392871 -491.34454 -491.34454 -278.95377 457.38715 48.248105 -1342.4966 -491.34454 0 392900 -491.34795 -491.34795 -138.36306 -118.29385 -28.680174 -268.11516 -491.34795 0 393000 -491.34846 -491.34846 1.4800454 -30.960538 15.513894 19.886781 -491.34846 0 393100 -491.34849 -491.34849 -5.7431584 -17.378592 0.17931569 -0.030199397 -491.34849 0 393200 -491.34849 -491.34849 -0.03167998 0.030914122 -0.20589553 0.079941472 -491.34849 0 393300 -491.34849 -491.34849 -0.010115635 -0.0073877929 -0.0082518783 -0.014707233 -491.34849 0 393400 -491.34849 -491.34849 -7.549853e-06 -7.1769248e-05 4.7733513e-05 1.3861766e-06 -491.34849 0 393500 -491.34849 -491.34849 -1.6778919e-07 -1.544072e-06 1.0720029e-06 -3.1298492e-08 -491.34849 0 393600 -491.34849 -491.34849 1.9172545e-09 3.1164604e-10 -9.4312191e-10 6.3832394e-09 -491.34849 0 393700 -491.34849 -491.34849 -4.5996101e-09 -5.2460301e-09 -5.6808867e-09 -2.8719133e-09 -491.34849 0 393731 -491.34849 -491.34849 -1.6614001e-09 -4.9913336e-09 5.6262803e-09 -5.6191471e-09 -491.34849 0 Loop time of 29.6165 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 = -491.34453666 -491.348487394 -491.348487394 Force two-norm initial, final = 1.17955 9.1701e-12 Force max component initial, final = 1.06313 4.45488e-12 Final line search alpha, max atom move = 1 4.45488e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.726 | 26.726 | 26.726 | 0.0 | 90.24 Neigh | 0.88914 | 0.88914 | 0.88914 | 0.0 | 3.00 Comm | 0.67808 | 0.67808 | 0.67808 | 0.0 | 2.29 Output | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.00 Modify | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.01 Other | | 1.321 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 94 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393731 -491.44975 -491.44975 -213.19825 264.25002 105.00716 -1008.8519 -491.44975 0 393800 -491.45195 -491.45195 -4.9160154 -10.512713 -22.639327 18.403994 -491.45195 0 393900 -491.452 -491.452 -3.810769 3.1069335 -9.4747451 -5.0644954 -491.452 0 394000 -491.452 -491.452 -0.76568332 -2.218064 -2.0811799 2.002194 -491.452 0 394100 -491.45201 -491.45201 0.34749632 0.027254278 0.10180792 0.91342675 -491.45201 0 394200 -491.45201 -491.45201 -0.026910501 -0.047989083 -0.008970952 -0.023771468 -491.45201 0 394277 -491.45201 -491.45201 -0.0052707787 -0.011846799 -0.0001395803 -0.0038259563 -491.45201 0 Loop time of 19.0238 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.449749332 -491.452005078 -491.452005078 Force two-norm initial, final = 0.873079 1.06378e-05 Force max component initial, final = 0.798772 9.37735e-06 Final line search alpha, max atom move = 1 9.37735e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.735 | 16.735 | 16.735 | 0.0 | 87.97 Neigh | 0.99784 | 0.99784 | 0.99784 | 0.0 | 5.25 Comm | 0.39457 | 0.39457 | 0.39457 | 0.0 | 2.07 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.01 Other | | 0.8949 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394277 -491.51139 -491.51139 -122.80599 37.845741 172.70313 -578.96684 -491.51139 0 394300 -491.51207 -491.51207 -14.71022 -48.620119 -40.543375 45.032834 -491.51207 0 394400 -491.51217 -491.51217 -1.7880879 2.4051957 0.11548978 -7.8849491 -491.51217 0 394500 -491.51217 -491.51217 -0.60365368 -1.4655015 0.50857625 -0.85403577 -491.51217 0 394600 -491.51217 -491.51217 -0.097055224 -0.39255837 -0.088766248 0.19015895 -491.51217 0 394700 -491.51217 -491.51217 0.02951596 0.16620052 0.089315577 -0.16696822 -491.51217 0 394800 -491.51217 -491.51217 -0.00095411799 -0.00013963728 0.0017660816 -0.0044887983 -491.51217 0 394900 -491.51217 -491.51217 -0.00019860322 -0.0011118436 0.00026100216 0.00025503173 -491.51217 0 395000 -491.51217 -491.51217 1.8647236e-07 -3.6432502e-07 1.3429598e-07 7.8944613e-07 -491.51217 0 395100 -491.51217 -491.51217 -2.8783813e-09 2.5919373e-09 3.8886805e-09 -1.5115762e-08 -491.51217 0 395194 -491.51217 -491.51217 4.6608019e-09 1.4668259e-08 4.2072837e-09 -4.8931364e-09 -491.51217 0 Loop time of 30.7742 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.511386896 -491.512170548 -491.512170548 Force two-norm initial, final = 0.50552 1.3086e-11 Force max component initial, final = 0.458345 1.1611e-11 Final line search alpha, max atom move = 1 1.1611e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.258 | 28.258 | 28.258 | 0.0 | 91.82 Neigh | 0.41436 | 0.41436 | 0.41436 | 0.0 | 1.35 Comm | 0.63493 | 0.63493 | 0.63493 | 0.0 | 2.06 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.042827 | 0.042827 | 0.042827 | 0.0 | 0.14 Other | | 1.424 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 395194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395194 -491.52447 -491.52447 -26.125299 -203.14689 242.37796 -117.60697 -491.52447 0 395200 -491.52453 -491.52453 -5.6282895 20.025059 -23.52529 -13.384637 -491.52453 0 395300 -491.52455 -491.52455 0.99847859 -7.7584043 -0.012638798 10.766479 -491.52455 0 395400 -491.52455 -491.52455 -0.13943118 -0.6107588 -0.10325995 0.2957252 -491.52455 0 395500 -491.52455 -491.52455 -0.0033954393 -0.0013713431 -0.0041968547 -0.0046181203 -491.52455 0 395600 -491.52455 -491.52455 -0.00071298527 -4.3514807e-05 -0.001315298 -0.00078014303 -491.52455 0 395700 -491.52455 -491.52455 4.631286e-07 8.3541482e-07 9.6591457e-07 -4.1194359e-07 -491.52455 0 395769 -491.52455 -491.52455 1.2781833e-08 1.4059058e-08 6.9147384e-09 1.7371702e-08 -491.52455 0 Loop time of 19.3433 on 1 procs for 575 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 = -491.524470085 -491.524553561 -491.524553561 Force two-norm initial, final = 0.271366 1.95918e-11 Force max component initial, final = 0.191867 1.37517e-11 Final line search alpha, max atom move = 1 1.37517e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.782 | 17.782 | 17.782 | 0.0 | 91.93 Neigh | 0.27377 | 0.27377 | 0.27377 | 0.0 | 1.42 Comm | 0.31351 | 0.31351 | 0.31351 | 0.0 | 1.62 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.01 Other | | 0.9724 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 395769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395769 -491.49007 -491.49007 70.764787 -431.50566 300.29864 343.50138 -491.49007 0 395800 -491.49038 -491.49038 4.341831 12.795851 -15.48811 15.717752 -491.49038 0 395900 -491.4904 -491.4904 -0.60154031 -5.5589206 3.2893352 0.46496449 -491.4904 0 396000 -491.4904 -491.4904 -1.2648444 -0.084126739 -1.8477131 -1.8626935 -491.4904 0 396100 -491.4904 -491.4904 0.01783258 0.024338208 0.020594824 0.008564708 -491.4904 0 396200 -491.4904 -491.4904 -6.7931883e-06 -5.7642974e-06 -7.5500767e-06 -7.0651908e-06 -491.4904 0 396300 -491.4904 -491.4904 4.6228519e-08 5.5154354e-08 -5.7014206e-08 1.4054541e-07 -491.4904 0 396356 -491.4904 -491.4904 -1.0550323e-09 2.943226e-09 -1.9064313e-08 1.295599e-08 -491.4904 0 Loop time of 19.8862 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.490067386 -491.490404985 -491.490404985 Force two-norm initial, final = 0.506839 3.55469e-11 Force max component initial, final = 0.341576 1.50897e-11 Final line search alpha, max atom move = 1 1.50897e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.108 | 18.108 | 18.108 | 0.0 | 91.06 Neigh | 0.48837 | 0.48837 | 0.48837 | 0.0 | 2.46 Comm | 0.41792 | 0.41792 | 0.41792 | 0.0 | 2.10 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.01 Other | | 0.8704 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 396356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396356 -491.41511 -491.41511 151.33901 -625.50896 341.96227 737.56372 -491.41511 0 396400 -491.41635 -491.41635 8.4363094 22.221984 -5.7533449 8.8402888 -491.41635 0 396500 -491.4164 -491.4164 -3.7308053 -3.7197036 -2.449579 -5.0231333 -491.4164 0 396600 -491.4164 -491.4164 0.13729228 1.9324124 2.4737777 -3.9943132 -491.4164 0 396700 -491.4164 -491.4164 -0.76027396 -0.80909147 -0.43839344 -1.033337 -491.4164 0 396800 -491.4164 -491.4164 -0.013001198 -0.054166309 -0.058446462 0.073609177 -491.4164 0 396900 -491.4164 -491.4164 0.0070767421 0.0028315178 -0.020276126 0.038674834 -491.4164 0 397000 -491.4164 -491.4164 6.3157675e-05 -3.412831e-05 -3.7423019e-05 0.00026102435 -491.4164 0 397100 -491.4164 -491.4164 -1.7888136e-06 1.6941783e-05 -2.0221708e-05 -2.0865156e-06 -491.4164 0 397158 -491.4164 -491.4164 -1.9457089e-08 -1.3699436e-08 -7.0599713e-08 2.5927882e-08 -491.4164 0 Loop time of 26.8952 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.415108633 -491.416397809 -491.416397809 Force two-norm initial, final = 0.837042 6.1109e-11 Force max component initial, final = 0.583873 5.58843e-11 Final line search alpha, max atom move = 1 5.58843e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.747 | 24.747 | 24.747 | 0.0 | 92.01 Neigh | 0.40231 | 0.40231 | 0.40231 | 0.0 | 1.50 Comm | 0.60308 | 0.60308 | 0.60308 | 0.0 | 2.24 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 0.01 Other | | 1.14 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 397158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397158 -491.31053 -491.31053 214.49289 -763.4703 362.54456 1044.4044 -491.31053 0 397200 -491.31282 -491.31282 102.50629 30.981239 118.40333 158.1343 -491.31282 0 397300 -491.31294 -491.31294 -7.7362278 -12.68745 1.9835083 -12.504742 -491.31294 0 397400 -491.31294 -491.31294 0.12922452 -0.66377078 0.84782431 0.20362002 -491.31294 0 397500 -491.31294 -491.31294 0.0016281365 0.0065589634 -0.002855811 0.0011812572 -491.31294 0 397600 -491.31294 -491.31294 -1.2633233e-05 -5.0488619e-05 -3.4928013e-05 4.7516932e-05 -491.31294 0 397700 -491.31294 -491.31294 -3.6442723e-07 -3.1307833e-07 -1.158633e-07 -6.6434004e-07 -491.31294 0 397741 -491.31294 -491.31294 2.1544109e-09 -1.2378017e-09 9.65977e-09 -1.9587356e-09 -491.31294 0 Loop time of 20.0485 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.31052571 -491.312942809 -491.312942809 Force two-norm initial, final = 1.1008 1.13599e-11 Force max component initial, final = 0.826849 7.64722e-12 Final line search alpha, max atom move = 1 7.64722e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.897 | 17.897 | 17.897 | 0.0 | 89.27 Neigh | 0.80349 | 0.80349 | 0.80349 | 0.0 | 4.01 Comm | 0.40836 | 0.40836 | 0.40836 | 0.0 | 2.04 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.01 Other | | 0.9379 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397741 -491.22544 -491.22544 183.94387 -10.619336 -307.55013 870.00106 -491.22544 0 397800 -491.22696 -491.22696 5.1468178 11.212489 10.128493 -5.900529 -491.22696 0 397900 -491.227 -491.227 -2.2975027 -5.3004006 -2.3091498 0.71704226 -491.227 0 398000 -491.227 -491.227 1.5336369 1.3949944 1.0908762 2.1150401 -491.227 0 398100 -491.227 -491.227 0.10602729 0.080062782 0.13458321 0.10343587 -491.227 0 398200 -491.227 -491.227 0.00082687757 -0.0012231565 0.010479507 -0.006775718 -491.227 0 398300 -491.227 -491.227 0.00011839902 9.8423831e-05 0.00013490335 0.00012186987 -491.227 0 398400 -491.227 -491.227 3.451355e-07 4.0211715e-07 1.7209113e-07 4.6119823e-07 -491.227 0 398436 -491.227 -491.227 4.2645705e-07 -3.5183961e-08 6.6448137e-07 6.5007374e-07 -491.227 0 Loop time of 23.6016 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.225437235 -491.226999577 -491.226999577 Force two-norm initial, final = 0.766837 7.39152e-10 Force max component initial, final = 0.688863 5.26246e-10 Final line search alpha, max atom move = 1 5.26246e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.705 | 21.705 | 21.705 | 0.0 | 91.96 Neigh | 0.42965 | 0.42965 | 0.42965 | 0.0 | 1.82 Comm | 0.3312 | 0.3312 | 0.3312 | 0.0 | 1.40 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0016787 | 0.0016787 | 0.0016787 | 0.0 | 0.01 Other | | 1.134 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398436 -491.08955 -491.08955 288.2828 -812.49241 292.02741 1385.3134 -491.08955 0 398500 -491.09341 -491.09341 24.021428 3.6772817 48.964786 19.422216 -491.09341 0 398600 -491.09348 -491.09348 -12.407376 -19.828279 -18.311203 0.9173545 -491.09348 0 398700 -491.09348 -491.09348 -0.89533499 -0.43169506 -1.4777879 -0.77652205 -491.09348 0 398800 -491.09348 -491.09348 -0.5380542 -0.6842252 -0.3013418 -0.6285956 -491.09348 0 398900 -491.09348 -491.09348 0.019364424 0.024068332 0.018357279 0.01566766 -491.09348 0 399000 -491.09348 -491.09348 0.00028070965 0.00058340984 5.0865632e-05 0.00020785348 -491.09348 0 399100 -491.09348 -491.09348 -1.0356627e-06 1.0982373e-05 1.5837033e-05 -2.9926395e-05 -491.09348 0 399200 -491.09348 -491.09348 -3.155277e-08 1.3329562e-07 -2.2446183e-08 -2.0550775e-07 -491.09348 0 399283 -491.09348 -491.09348 7.6712976e-10 2.0209972e-09 -8.5645476e-10 1.1368468e-09 -491.09348 0 Loop time of 28.9039 on 1 procs for 847 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.089547938 -491.093484673 -491.093484673 Force two-norm initial, final = 1.34418 8.05858e-12 Force max component initial, final = 1.09701 2.24476e-12 Final line search alpha, max atom move = 1 2.24476e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.183 | 26.183 | 26.183 | 0.0 | 90.59 Neigh | 0.76134 | 0.76134 | 0.76134 | 0.0 | 2.63 Comm | 0.52173 | 0.52173 | 0.52173 | 0.0 | 1.81 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 0.01 Other | | 1.436 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399283 -490.95312 -490.95312 292.91948 -821.35359 277.35305 1422.759 -490.95312 0 399300 -490.95659 -490.95659 48.249508 31.485301 -51.589962 164.85318 -490.95659 0 399400 -490.95718 -490.95718 -3.0048733 -8.3654966 19.040364 -19.689487 -490.95718 0 399500 -490.95719 -490.95719 1.800689 8.4365822 -1.3396263 -1.6948891 -490.95719 0 399600 -490.95719 -490.95719 -0.85874789 -2.1264542 -0.98649222 0.53670279 -490.95719 0 399700 -490.95719 -490.95719 -0.0086992661 0.013505801 -0.039664623 6.1023985e-05 -490.95719 0 399800 -490.95719 -490.95719 -0.0011603334 -0.010311191 0.016166414 -0.0093362233 -490.95719 0 399900 -490.95719 -490.95719 -2.4511647e-05 -0.00013030769 -9.3082054e-05 0.0001498548 -490.95719 0 400000 -490.95719 -490.95719 1.3120232e-06 2.0613457e-06 5.3830154e-06 -3.5082914e-06 -490.95719 0 400100 -490.95719 -490.95719 1.0647366e-09 -1.3471413e-08 -7.7514869e-10 1.7440771e-08 -490.95719 0 400135 -490.95719 -490.95719 -6.5094429e-09 -5.6666848e-09 -5.1770728e-09 -8.6845712e-09 -490.95719 0 Loop time of 29.0593 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.953120236 -490.95718786 -490.95718786 Force two-norm initial, final = 1.37242 9.95991e-12 Force max component initial, final = 1.12686 6.87735e-12 Final line search alpha, max atom move = 1 6.87735e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.015 | 26.015 | 26.015 | 0.0 | 89.52 Neigh | 0.80167 | 0.80167 | 0.80167 | 0.0 | 2.76 Comm | 0.43141 | 0.43141 | 0.43141 | 0.0 | 1.48 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.00 Modify | 0.018332 | 0.018332 | 0.018332 | 0.0 | 0.06 Other | | 1.793 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400135 -490.82429 -490.82429 276.41719 -775.4201 249.63956 1355.0321 -490.82429 0 400200 -490.82785 -490.82785 -25.797944 -26.749888 -5.3722937 -45.271649 -490.82785 0 400300 -490.82791 -490.82791 -1.4930406 0.8865964 -2.6455599 -2.7201585 -490.82791 0 400400 -490.82791 -490.82791 -0.81784224 -1.8055769 0.66412308 -1.3120729 -490.82791 0 400500 -490.82791 -490.82791 -0.042537662 0.089138088 -0.19793951 -0.01881156 -490.82791 0 400562 -490.82791 -490.82791 0.029902283 0.041592767 0.014573872 0.03354021 -490.82791 0 Loop time of 15.0306 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 = -490.824285449 -490.827913892 -490.827913892 Force two-norm initial, final = 1.30265 5.27263e-05 Force max component initial, final = 1.07341 3.2963e-05 Final line search alpha, max atom move = 1 3.2963e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.446 | 13.446 | 13.446 | 0.0 | 89.45 Neigh | 0.74771 | 0.74771 | 0.74771 | 0.0 | 4.97 Comm | 0.2784 | 0.2784 | 0.2784 | 0.0 | 1.85 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.01 Other | | 0.5576 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400562 -490.71062 -490.71062 249.44116 -681.88963 215.70921 1214.5039 -490.71062 0 400600 -490.71333 -490.71333 -2.7683115 -47.460802 23.154631 16.001236 -490.71333 0 400700 -490.71346 -490.71346 10.962743 28.707985 9.806621 -5.6263777 -490.71346 0 400800 -490.71346 -490.71346 3.2849151 3.3472717 -0.65019355 7.1576671 -490.71346 0 400900 -490.71346 -490.71346 1.4191823 0.44431224 0.32066004 3.4925746 -490.71346 0 401000 -490.71346 -490.71346 -0.35943535 -0.47096072 -0.33824174 -0.26910359 -490.71346 0 401100 -490.71346 -490.71346 -0.011056758 -0.019993608 -0.019092768 0.0059161019 -490.71346 0 401188 -490.71346 -490.71346 -3.3941711e-05 -0.00011456966 -0.00011614667 0.0001288912 -490.71346 0 Loop time of 21.3991 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.710616296 -490.713464533 -490.713464533 Force two-norm initial, final = 1.1609 1.7756e-07 Force max component initial, final = 0.962264 1.0211e-07 Final line search alpha, max atom move = 1 1.0211e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.282 | 19.282 | 19.282 | 0.0 | 90.10 Neigh | 0.49796 | 0.49796 | 0.49796 | 0.0 | 2.33 Comm | 0.39795 | 0.39795 | 0.39795 | 0.0 | 1.86 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.10 Other | | 1.2 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401188 -490.6178 -490.6178 207.20582 -553.88093 175.57496 999.92343 -490.6178 0 401200 -490.61931 -490.61931 104.27266 -126.3596 342.8043 96.373286 -490.61931 0 401300 -490.6197 -490.6197 6.8125579 14.341227 -2.1997233 8.2961705 -490.6197 0 401400 -490.6197 -490.6197 -1.3715575 -1.847415 -3.7176785 1.4504211 -490.6197 0 401500 -490.61971 -490.61971 -0.063855262 0.27113833 -0.38428506 -0.078419059 -490.61971 0 401600 -490.61971 -490.61971 -0.017703072 -0.043162611 -0.014117307 0.0041707027 -490.61971 0 401700 -490.61971 -490.61971 -0.02456414 -0.01686642 0.0220026 -0.078828599 -490.61971 0 401800 -490.61971 -490.61971 -0.000811881 -0.00015613288 -0.0010374014 -0.0012421087 -490.61971 0 401900 -490.61971 -490.61971 -0.00012203004 -0.00011185369 -0.00011589228 -0.00013834416 -490.61971 0 402000 -490.61971 -490.61971 -9.1465264e-08 -8.3202626e-08 -9.6897839e-08 -9.4295329e-08 -490.61971 0 402093 -490.61971 -490.61971 7.4547757e-09 7.35065e-09 1.3287507e-08 1.7261701e-09 -490.61971 0 Loop time of 30.6968 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.617796134 -490.619705157 -490.619705157 Force two-norm initial, final = 0.952572 1.41523e-11 Force max component initial, final = 0.79238 1.05301e-11 Final line search alpha, max atom move = 1 1.05301e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.016 | 28.016 | 28.016 | 0.0 | 91.27 Neigh | 0.6691 | 0.6691 | 0.6691 | 0.0 | 2.18 Comm | 0.75021 | 0.75021 | 0.75021 | 0.0 | 2.44 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.022566 | 0.022566 | 0.022566 | 0.0 | 0.07 Other | | 1.238 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402093 -490.54969 -490.54969 155.17887 -403.13162 129.18282 739.48542 -490.54969 0 402100 -490.55039 -490.55039 61.589991 -84.518312 1.2642141 268.02407 -490.55039 0 402200 -490.55072 -490.55072 2.6102554 2.8027889 6.1280579 -1.1000805 -490.55072 0 402300 -490.55073 -490.55073 -0.22440299 -0.22850875 -0.005972378 -0.43872784 -490.55073 0 402400 -490.55073 -490.55073 -0.042151675 -0.0050840969 -0.042589381 -0.078781547 -490.55073 0 402500 -490.55073 -490.55073 0.00054498513 -0.0022945898 0.0049443119 -0.0010147667 -490.55073 0 402600 -490.55073 -490.55073 -2.9488522e-07 -3.7997098e-06 2.4512541e-06 4.6380005e-07 -490.55073 0 402700 -490.55073 -490.55073 3.5782897e-08 2.9460919e-08 -3.06625e-08 1.0855027e-07 -490.55073 0 402800 -490.55073 -490.55073 2.186644e-09 1.0169402e-09 3.0535105e-09 2.4894814e-09 -490.55073 0 402814 -490.55073 -490.55073 8.3359653e-09 -1.8141883e-08 2.9475219e-09 4.0202257e-08 -490.55073 0 Loop time of 24.7742 on 1 procs for 721 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.549685305 -490.550725117 -490.550725117 Force two-norm initial, final = 0.701867 3.53032e-11 Force max component initial, final = 0.586079 3.18604e-11 Final line search alpha, max atom move = 1 3.18604e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.694 | 22.694 | 22.694 | 0.0 | 91.60 Neigh | 0.35124 | 0.35124 | 0.35124 | 0.0 | 1.42 Comm | 0.35937 | 0.35937 | 0.35937 | 0.0 | 1.45 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.01 Other | | 1.367 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 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 : 402814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402814 -490.50885 -490.50885 93.552549 -240.08776 76.999536 443.74587 -490.50885 0 402900 -490.50923 -490.50923 -0.99614824 -0.92075642 1.0567338 -3.1244221 -490.50923 0 403000 -490.50923 -490.50923 -0.051637072 -0.54666209 0.062339343 0.32941153 -490.50923 0 403100 -490.50923 -490.50923 -0.035132745 -0.0051690589 -0.032790892 -0.067438284 -490.50923 0 403200 -490.50923 -490.50923 0.0003306464 0.001028434 -0.0002304136 0.00019391884 -490.50923 0 403300 -490.50923 -490.50923 2.6276996e-07 1.9952298e-05 -1.8943588e-05 -2.203999e-07 -490.50923 0 403400 -490.50923 -490.50923 3.0613992e-08 1.0375669e-08 3.440764e-08 4.7058667e-08 -490.50923 0 403402 -490.50923 -490.50923 -5.2999001e-09 1.1799396e-08 -1.0540334e-08 -1.7158762e-08 -490.50923 0 Loop time of 20.0311 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 = -490.508848364 -490.509232053 -490.509232053 Force two-norm initial, final = 0.420835 4.36235e-11 Force max component initial, final = 0.351728 1.36001e-11 Final line search alpha, max atom move = 1 1.36001e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.157 | 18.157 | 18.157 | 0.0 | 90.64 Neigh | 0.57073 | 0.57073 | 0.57073 | 0.0 | 2.85 Comm | 0.38893 | 0.38893 | 0.38893 | 0.0 | 1.94 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.01 Other | | 0.9127 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 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 : 403402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403402 -490.49668 -490.49668 29.758974 -70.14029 23.728852 135.68836 -490.49668 0 403500 -490.49673 -490.49673 -3.6769376 -2.0313775 -3.2337634 -5.7656719 -490.49673 0 403600 -490.49673 -490.49673 0.19859916 -0.56499147 -0.0098046506 1.1705936 -490.49673 0 403700 -490.49673 -490.49673 0.086452082 -0.39757299 0.45837267 0.19855657 -490.49673 0 403800 -490.49673 -490.49673 0.044507383 -0.0030479374 -0.096219943 0.23279003 -490.49673 0 403900 -490.49673 -490.49673 0.0032666235 0.0026240944 0.00022798883 0.0069477872 -490.49673 0 404000 -490.49673 -490.49673 8.9399439e-06 2.1151907e-05 2.0163556e-05 -1.4495632e-05 -490.49673 0 404100 -490.49673 -490.49673 3.7717076e-06 -4.2943341e-05 3.0029068e-05 2.4229395e-05 -490.49673 0 404128 -490.49673 -490.49673 6.7806568e-07 3.1601925e-06 -1.6381378e-06 5.1214234e-07 -490.49673 0 Loop time of 24.1337 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 = energy tolerance Energy initial, next-to-last, final = -490.496682859 -490.496730722 -490.496730722 Force two-norm initial, final = 0.12919 3.45022e-09 Force max component initial, final = 0.107558 2.50514e-09 Final line search alpha, max atom move = 1 2.50514e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.606 | 22.606 | 22.606 | 0.0 | 93.67 Neigh | 0.10373 | 0.10373 | 0.10373 | 0.0 | 0.43 Comm | 0.4269 | 0.4269 | 0.4269 | 0.0 | 1.77 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.022126 | 0.022126 | 0.022126 | 0.0 | 0.09 Other | | 0.975 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71122 ave 71122 max 71122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71122 Ave neighs/atom = 613.121 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 : 404128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404128 -490.51357 -490.51357 -32.914293 101.98516 -25.421014 -175.30702 -490.51357 0 404200 -490.51364 -490.51364 -10.260465 -15.562355 5.32098 -20.540019 -490.51364 0 404300 -490.51364 -490.51364 1.0926709 0.26054918 2.4261063 0.59135727 -490.51364 0 404400 -490.51364 -490.51364 -0.29053842 -1.8110266 0.96011698 -0.020705622 -490.51364 0 404500 -490.51364 -490.51364 -7.128954e-05 -0.012375466 0.013407171 -0.0012455731 -490.51364 0 404600 -490.51364 -490.51364 3.0697506e-06 -8.6081252e-07 7.4807988e-06 2.5892655e-06 -490.51364 0 404700 -490.51364 -490.51364 4.1007409e-09 -6.4662009e-09 8.6607481e-09 1.0107675e-08 -490.51364 0 404800 -490.51364 -490.51364 -2.5500096e-08 -1.1794558e-08 -1.7971796e-08 -4.6733933e-08 -490.51364 0 404897 -490.51364 -490.51364 3.8498045e-09 9.6773187e-09 1.5741536e-09 2.9794129e-10 -490.51364 0 Loop time of 25.635 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 = -490.513566762 -490.513640996 -490.513640996 Force two-norm initial, final = 0.169817 9.28422e-12 Force max component initial, final = 0.138966 7.67081e-12 Final line search alpha, max atom move = 1 7.67081e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.503 | 23.503 | 23.503 | 0.0 | 91.69 Neigh | 0.26924 | 0.26924 | 0.26924 | 0.0 | 1.05 Comm | 0.31836 | 0.31836 | 0.31836 | 0.0 | 1.24 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.09 Other | | 1.521 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71122 ave 71122 max 71122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71122 Ave neighs/atom = 613.121 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 : 404897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404897 -490.55892 -490.55892 -96.907593 266.20502 -81.308087 -475.61971 -490.55892 0 404900 -490.55903 -490.55903 17.928381 -267.63107 424.61114 -103.19492 -490.55903 0 405000 -490.55937 -490.55937 -2.3410155 -0.76982955 -2.4715292 -3.7816878 -490.55937 0 405100 -490.55937 -490.55937 0.20750584 0.54054996 1.7193018 -1.6373343 -490.55937 0 405200 -490.55937 -490.55937 -0.0031083198 0.70993538 -0.53218681 -0.18707353 -490.55937 0 405300 -490.55937 -490.55937 -0.018744428 -0.12607035 0.024092966 0.045744096 -490.55937 0 405400 -490.55937 -490.55937 0.0023352426 0.0027241439 -0.0014031938 0.0056847777 -490.55937 0 405500 -490.55937 -490.55937 0.00015156608 -0.00022122984 0.0013215094 -0.00064558129 -490.55937 0 405600 -490.55937 -490.55937 1.1832899e-05 3.3831864e-05 4.2845595e-06 -2.6177264e-06 -490.55937 0 405700 -490.55937 -490.55937 1.3327758e-08 1.3595913e-07 -2.1573916e-08 -7.4401936e-08 -490.55937 0 405799 -490.55937 -490.55937 -4.5492974e-09 -8.0358455e-09 -1.2652947e-08 7.0409005e-09 -490.55937 0 Loop time of 30.2495 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.558917687 -490.559371367 -490.559371367 Force two-norm initial, final = 0.454333 1.89003e-11 Force max component initial, final = 0.377015 1.00295e-11 Final line search alpha, max atom move = 1 1.00295e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.114 | 28.114 | 28.114 | 0.0 | 92.94 Neigh | 0.26446 | 0.26446 | 0.26446 | 0.0 | 0.87 Comm | 0.56271 | 0.56271 | 0.56271 | 0.0 | 1.86 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.022495 | 0.022495 | 0.022495 | 0.0 | 0.07 Other | | 1.285 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405799 -490.63115 -490.63115 -153.95914 421.67098 -128.45307 -755.09532 -490.63115 0 405800 -490.63125 -490.63125 114.8655 161.48663 33.963466 149.1464 -490.63125 0 405900 -490.63227 -490.63227 -13.784241 -18.340198 -16.664571 -6.347953 -490.63227 0 406000 -490.63227 -490.63227 2.014328 3.454633 -2.3058607 4.8942117 -490.63227 0 406100 -490.63228 -490.63228 -0.0074854607 0.45895244 -0.38737645 -0.09403237 -490.63228 0 406200 -490.63228 -490.63228 -0.013987378 0.0016968167 -0.025712783 -0.017946168 -490.63228 0 406300 -490.63228 -490.63228 -0.0060022152 -0.0068000062 -0.0044673788 -0.0067392607 -490.63228 0 406384 -490.63228 -490.63228 -0.00020865256 -5.2236971e-05 -0.00016303783 -0.00041068288 -490.63228 0 Loop time of 19.9005 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.631147696 -490.632275143 -490.632275143 Force two-norm initial, final = 0.720137 4.14042e-07 Force max component initial, final = 0.598509 3.2554e-07 Final line search alpha, max atom move = 1 3.2554e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.023 | 18.023 | 18.023 | 0.0 | 90.57 Neigh | 0.47869 | 0.47869 | 0.47869 | 0.0 | 2.41 Comm | 0.41302 | 0.41302 | 0.41302 | 0.0 | 2.08 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.11 Other | | 0.9632 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 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 : 406384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406384 -490.72741 -490.72741 -202.5202 559.86011 -173.21051 -994.21021 -490.72741 0 406400 -490.7291 -490.7291 29.23285 26.933995 28.692662 32.071893 -490.7291 0 406500 -490.7294 -490.7294 1.2336376 -1.0806851 1.3430256 3.4385722 -490.7294 0 406600 -490.7294 -490.7294 3.2108488 4.9084438 3.3582282 1.3658745 -490.7294 0 406700 -490.7294 -490.7294 0.23016384 0.12961083 0.31490206 0.24597864 -490.7294 0 406800 -490.7294 -490.7294 0.0003809251 0.00035846173 0.00037355163 0.00041076194 -490.7294 0 406900 -490.7294 -490.7294 -5.3372604e-08 1.8865795e-07 -4.0194298e-07 5.3167223e-08 -490.7294 0 407000 -490.7294 -490.7294 -1.6147413e-08 -1.8821305e-08 -5.106464e-09 -2.4514469e-08 -490.7294 0 407005 -490.7294 -490.7294 7.2231853e-08 -1.674429e-08 1.7413562e-07 5.9304227e-08 -490.7294 0 Loop time of 21.069 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 = -490.727414914 -490.729403745 -490.729403745 Force two-norm initial, final = 0.950484 1.4965e-10 Force max component initial, final = 0.787953 1.38002e-10 Final line search alpha, max atom move = 1 1.38002e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.488 | 19.488 | 19.488 | 0.0 | 92.50 Neigh | 0.34125 | 0.34125 | 0.34125 | 0.0 | 1.62 Comm | 0.32262 | 0.32262 | 0.32262 | 0.0 | 1.53 Output | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.10 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.01 Other | | 0.8948 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407005 -490.84359 -490.84359 -241.30696 669.50045 -211.56632 -1181.855 -490.84359 0 407100 -490.84643 -490.84643 -4.6795303 -12.328989 -8.9704143 7.2608121 -490.84643 0 407200 -490.84646 -490.84646 -2.0752569 -2.5682107 -3.7500273 0.09246726 -490.84646 0 407300 -490.84646 -490.84646 -2.2645149 -1.5907529 -3.0629935 -2.1397984 -490.84646 0 407400 -490.84646 -490.84646 -0.029434856 -0.08651987 -0.03199131 0.030206613 -490.84646 0 407500 -490.84646 -490.84646 -3.7308555e-05 0.0017727194 -0.0023546704 0.00047002532 -490.84646 0 407600 -490.84646 -490.84646 4.2440591e-07 1.3774543e-05 -1.4638851e-06 -1.103744e-05 -490.84646 0 407700 -490.84646 -490.84646 1.1848104e-07 1.7713157e-07 9.4586109e-07 -7.6754953e-07 -490.84646 0 407800 -490.84646 -490.84646 -5.323959e-09 1.1494817e-08 -6.3561604e-10 -2.6831078e-08 -490.84646 0 407854 -490.84646 -490.84646 2.0361901e-08 -8.2620886e-09 1.3663501e-08 5.5684291e-08 -490.84646 0 Loop time of 28.9586 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.843587298 -490.846456778 -490.846456778 Force two-norm initial, final = 1.13232 4.815e-11 Force max component initial, final = 0.936537 4.4131e-11 Final line search alpha, max atom move = 1 4.4131e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.507 | 26.507 | 26.507 | 0.0 | 91.53 Neigh | 0.68196 | 0.68196 | 0.68196 | 0.0 | 2.35 Comm | 0.45123 | 0.45123 | 0.45123 | 0.0 | 1.56 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 0.01 Other | | 1.316 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407854 -490.97367 -490.97367 -274.13505 737.88656 -246.04638 -1314.2453 -490.97367 0 407900 -490.97713 -490.97713 14.079961 13.911685 13.81917 14.509028 -490.97713 0 408000 -490.97727 -490.97727 -0.018013003 -0.43600118 0.3525555 0.029406668 -490.97727 0 408100 -490.97727 -490.97727 -0.12945792 -0.01504059 -0.84387538 0.4705422 -490.97727 0 408200 -490.97727 -490.97727 0.16894234 0.024039956 0.14540652 0.33738054 -490.97727 0 408300 -490.97727 -490.97727 -0.0207476 -0.0083770398 -0.024509797 -0.029355963 -490.97727 0 408400 -490.97727 -490.97727 -0.00464174 0.0019932983 0.0072539487 -0.023172467 -490.97727 0 408500 -490.97727 -490.97727 -0.00018810988 -0.00023851192 -0.00011830417 -0.00020751356 -490.97727 0 408600 -490.97727 -490.97727 -5.8116988e-07 -3.137048e-06 -6.0075261e-06 7.4010645e-06 -490.97727 0 408663 -490.97727 -490.97727 -1.407638e-08 -3.9501849e-08 -3.0638493e-08 2.7911203e-08 -490.97727 0 Loop time of 29.1484 on 1 procs for 809 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.973671513 -490.977266092 -490.977266092 Force two-norm initial, final = 1.25779 5.46856e-11 Force max component initial, final = 1.04127 3.12832e-11 Final line search alpha, max atom move = 1 3.12832e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.658 | 26.658 | 26.658 | 0.0 | 91.46 Neigh | 0.64682 | 0.64682 | 0.64682 | 0.0 | 2.22 Comm | 0.53386 | 0.53386 | 0.53386 | 0.0 | 1.83 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.01 Other | | 1.308 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408663 -491.10982 -491.10982 -285.61044 774.74074 -268.80001 -1362.772 -491.10982 0 408700 -491.11344 -491.11344 22.856173 -55.470138 71.616002 52.422653 -491.11344 0 408800 -491.11375 -491.11375 -0.3101473 -2.849983 -0.99670333 2.9162444 -491.11375 0 408900 -491.11376 -491.11376 0.258475 0.69740944 -0.27177668 0.34979226 -491.11376 0 409000 -491.11376 -491.11376 0.071448072 -0.12467821 0.22002772 0.11899471 -491.11376 0 409061 -491.11376 -491.11376 0.0028572857 0.024021626 -0.0012158776 -0.014233891 -491.11376 0 Loop time of 15.1278 on 1 procs for 398 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 = -491.109822385 -491.113758066 -491.113758066 Force two-norm initial, final = 1.30954 3.11338e-05 Force max component initial, final = 1.07952 1.90196e-05 Final line search alpha, max atom move = 1 1.90196e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.112 | 13.112 | 13.112 | 0.0 | 86.67 Neigh | 0.93275 | 0.93275 | 0.93275 | 0.0 | 6.17 Comm | 0.28225 | 0.28225 | 0.28225 | 0.0 | 1.87 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.01 Other | | 0.7996 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409061 -491.24215 -491.24215 -273.27348 764.75275 -279.51377 -1305.0594 -491.24215 0 409100 -491.2455 -491.2455 59.201405 -50.665132 81.075008 147.19434 -491.2455 0 409200 -491.24585 -491.24585 3.372131 1.9565065 4.6311861 3.5287003 -491.24585 0 409300 -491.24586 -491.24586 0.72472016 1.1274921 0.74318204 0.30348635 -491.24586 0 409400 -491.24586 -491.24586 0.14803026 0.15904308 0.05746399 0.22758372 -491.24586 0 409500 -491.24586 -491.24586 -0.00022461984 0.0010223274 0.00040076313 -0.0020969501 -491.24586 0 409600 -491.24586 -491.24586 -0.0027618793 -0.00084838763 -0.0030577601 -0.0043794902 -491.24586 0 409700 -491.24586 -491.24586 -1.4495414e-05 -0.0002036655 0.00011280795 4.7371314e-05 -491.24586 0 409800 -491.24586 -491.24586 -3.3844063e-06 -3.7209989e-06 -4.7994987e-06 -1.6327214e-06 -491.24586 0 409900 -491.24586 -491.24586 5.5150859e-09 1.6851004e-09 9.4707572e-09 5.3894e-09 -491.24586 0 410000 -491.24586 -491.24586 -6.3506e-09 -5.3533354e-09 -2.3943597e-09 -1.1304105e-08 -491.24586 0 410047 -491.24586 -491.24586 -8.1088001e-09 -1.0760222e-08 -4.7865988e-09 -8.7795791e-09 -491.24586 0 Loop time of 35.749 on 1 procs for 986 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 = -491.242153036 -491.245864992 -491.245864992 Force two-norm initial, final = 1.26622 1.21227e-11 Force max component initial, final = 1.03361 8.51802e-12 Final line search alpha, max atom move = 1 8.51802e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.307 | 32.307 | 32.307 | 0.0 | 90.37 Neigh | 1.1301 | 1.1301 | 1.1301 | 0.0 | 3.16 Comm | 0.72422 | 0.72422 | 0.72422 | 0.0 | 2.03 Output | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.00 Modify | 0.0029697 | 0.0029697 | 0.0029697 | 0.0 | 0.01 Other | | 1.584 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410047 -491.35911 -491.35911 -234.27461 697.96278 -267.0833 -1133.7033 -491.35911 0 410100 -491.3619 -491.3619 -14.548415 -7.2394199 -23.442464 -12.963361 -491.3619 0 410200 -491.36201 -491.36201 -0.95826781 -3.1449249 -0.13039854 0.40052 -491.36201 0 410300 -491.36201 -491.36201 0.32866959 0.56529138 0.60172779 -0.1810104 -491.36201 0 410400 -491.36201 -491.36201 0.10457224 1.1523412 -0.47743732 -0.36118718 -491.36201 0 410500 -491.36201 -491.36201 0.05096329 0.065948028 0.051093704 0.035848138 -491.36201 0 410600 -491.36201 -491.36201 3.4398792e-05 0.0004438521 -0.00033062421 -1.0031521e-05 -491.36201 0 410700 -491.36201 -491.36201 3.74662e-06 3.5077432e-06 2.8402976e-06 4.8918194e-06 -491.36201 0 410739 -491.36201 -491.36201 -1.0018972e-06 -4.7060701e-06 7.8663484e-06 -6.16597e-06 -491.36201 0 Loop time of 24.1095 on 1 procs for 692 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.359114075 -491.362011907 -491.362011907 Force two-norm initial, final = 1.11732 8.78986e-09 Force max component initial, final = 0.897742 6.22912e-09 Final line search alpha, max atom move = 1 6.22912e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.789 | 21.789 | 21.789 | 0.0 | 90.38 Neigh | 0.68431 | 0.68431 | 0.68431 | 0.0 | 2.84 Comm | 0.5364 | 0.5364 | 0.5364 | 0.0 | 2.22 Output | 0.020835 | 0.020835 | 0.020835 | 0.0 | 0.09 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.01 Other | | 1.077 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410739 -491.44839 -491.44839 -176.22598 571.74687 -244.16011 -856.26469 -491.44839 0 410800 -491.45003 -491.45003 -78.810643 -84.023218 -150.66242 -1.7462915 -491.45003 0 410900 -491.45009 -491.45009 -0.17103562 -1.4088449 0.47701853 0.41871949 -491.45009 0 411000 -491.45009 -491.45009 0.24598944 0.31733043 0.15704322 0.26359468 -491.45009 0 411100 -491.45009 -491.45009 -0.0010281836 0.0025443713 0.0013617142 -0.0069906364 -491.45009 0 411200 -491.45009 -491.45009 6.1053322e-05 6.6935029e-05 5.475347e-05 6.1471466e-05 -491.45009 0 411300 -491.45009 -491.45009 -4.4834159e-08 -8.6971509e-08 -1.8841073e-08 -2.8689896e-08 -491.45009 0 411400 -491.45009 -491.45009 -1.8388396e-08 -1.3680958e-08 2.0101226e-08 -6.1585456e-08 -491.45009 0 411409 -491.45009 -491.45009 4.4684563e-09 -1.7492358e-08 1.8157248e-08 1.2740478e-08 -491.45009 0 Loop time of 23.0149 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.448385698 -491.45009366 -491.45009366 Force two-norm initial, final = 0.869411 2.608e-11 Force max component initial, final = 0.677947 1.43764e-11 Final line search alpha, max atom move = 1 1.43764e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.668 | 20.668 | 20.668 | 0.0 | 89.80 Neigh | 0.84694 | 0.84694 | 0.84694 | 0.0 | 3.68 Comm | 0.56461 | 0.56461 | 0.56461 | 0.0 | 2.45 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.02199 | 0.02199 | 0.02199 | 0.0 | 0.10 Other | | 0.9125 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411409 -491.49879 -491.49879 -101.55141 385.11907 -203.23055 -486.54275 -491.49879 0 411500 -491.49936 -491.49936 3.9022326 3.81966 4.0370202 3.8500178 -491.49936 0 411600 -491.49937 -491.49937 0.95242001 -2.8080423 3.3529462 2.3123562 -491.49937 0 411700 -491.49937 -491.49937 0.052917405 0.24140339 -0.070498776 -0.012152403 -491.49937 0 411800 -491.49937 -491.49937 0.00071946675 -0.015160599 0.01475673 0.00256227 -491.49937 0 411900 -491.49937 -491.49937 6.6924619e-06 9.7821999e-06 4.0845031e-06 6.2106828e-06 -491.49937 0 411972 -491.49937 -491.49937 7.945717e-09 5.6006938e-09 4.7038866e-09 1.3532571e-08 -491.49937 0 Loop time of 19.345 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 = -491.498790343 -491.499373468 -491.499373468 Force two-norm initial, final = 0.53406 1.88999e-11 Force max component initial, final = 0.385179 1.0714e-11 Final line search alpha, max atom move = 1 1.0714e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.206 | 17.206 | 17.206 | 0.0 | 88.94 Neigh | 0.75227 | 0.75227 | 0.75227 | 0.0 | 3.89 Comm | 0.36883 | 0.36883 | 0.36883 | 0.0 | 1.91 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.042054 | 0.042054 | 0.042054 | 0.0 | 0.22 Other | | 0.9758 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411972 -491.50258 -491.50258 -5.2179728 161.15888 -146.11704 -30.695759 -491.50258 0 412000 -491.50263 -491.50263 7.6111038 5.2148225 11.861549 5.7569397 -491.50263 0 412100 -491.50263 -491.50263 -1.9687395 -5.471294 0.19561771 -0.63054214 -491.50263 0 412200 -491.50263 -491.50263 1.9001794 0.79150601 2.600561 2.3084711 -491.50263 0 412300 -491.50263 -491.50263 0.16621279 -0.22768807 0.25735275 0.46897368 -491.50263 0 412400 -491.50263 -491.50263 -0.02693028 -0.025877925 -0.043184525 -0.01172839 -491.50263 0 412500 -491.50263 -491.50263 -0.00068016945 -0.00070910873 -0.0029817866 0.001650387 -491.50263 0 412600 -491.50263 -491.50263 -0.00039645029 -0.00037633947 -0.000545532 -0.00026747941 -491.50263 0 412700 -491.50263 -491.50263 -2.2148543e-06 -3.0278054e-06 -2.6391258e-06 -9.7763167e-07 -491.50263 0 412800 -491.50263 -491.50263 -1.1602414e-09 6.4927563e-09 1.1234365e-09 -1.1096917e-08 -491.50263 0 412806 -491.50263 -491.50263 3.8785321e-08 2.4235796e-08 5.1441338e-08 4.067883e-08 -491.50263 0 Loop time of 27.8456 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 = -491.502584701 -491.502633977 -491.502633977 Force two-norm initial, final = 0.17786 5.60395e-11 Force max component initial, final = 0.127576 4.07242e-11 Final line search alpha, max atom move = 1 4.07242e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.87 | 25.87 | 25.87 | 0.0 | 92.91 Neigh | 0.20852 | 0.20852 | 0.20852 | 0.0 | 0.75 Comm | 0.52221 | 0.52221 | 0.52221 | 0.0 | 1.88 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.0019445 | 0.0019445 | 0.0019445 | 0.0 | 0.01 Other | | 1.242 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9223 ave 9223 max 9223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 412806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412806 -491.45752 -491.45752 89.142747 -82.928616 -83.741141 434.098 -491.45752 0 412900 -491.45796 -491.45796 -3.695982 -3.5526342 -2.4428682 -5.0924437 -491.45796 0 413000 -491.45797 -491.45797 -1.3325824 -0.36501815 -2.5122723 -1.1204567 -491.45797 0 413100 -491.45797 -491.45797 -0.8729611 -0.44082792 -0.17869911 -1.9993563 -491.45797 0 413200 -491.45797 -491.45797 -0.14174178 -0.18358968 -0.12449901 -0.11713665 -491.45797 0 413215 -491.45797 -491.45797 0.0028404231 -0.0036249297 0.0031081151 0.0090380839 -491.45797 0 Loop time of 14.2237 on 1 procs for 409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.457515222 -491.457969949 -491.457969949 Force two-norm initial, final = 0.377362 1.3949e-05 Force max component initial, final = 0.343638 7.15425e-06 Final line search alpha, max atom move = 1 7.15425e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.517 | 12.517 | 12.517 | 0.0 | 88.00 Neigh | 0.63105 | 0.63105 | 0.63105 | 0.0 | 4.44 Comm | 0.47482 | 0.47482 | 0.47482 | 0.0 | 3.34 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.017242 | 0.017242 | 0.017242 | 0.0 | 0.12 Other | | 0.5832 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413215 -491.36746 -491.36746 188.79777 -311.1395 -18.364643 895.89746 -491.36746 0 413300 -491.36917 -491.36917 8.8044133 -16.464398 13.89461 28.983028 -491.36917 0 413400 -491.36919 -491.36919 -0.48787069 1.4235941 -0.055936006 -2.8312702 -491.36919 0 413500 -491.36919 -491.36919 -0.53553454 -0.18687434 -0.58351498 -0.83621429 -491.36919 0 413600 -491.36919 -491.36919 -0.020500413 -0.1150831 -0.085135325 0.13871718 -491.36919 0 413700 -491.36919 -491.36919 -0.012095712 -0.067198178 0.037206318 -0.0062952764 -491.36919 0 413800 -491.36919 -491.36919 0.00028216839 0.00056742943 5.675284e-05 0.00022232289 -491.36919 0 413900 -491.36919 -491.36919 7.0962632e-05 8.1516951e-06 0.00010291286 0.00010182334 -491.36919 0 414000 -491.36919 -491.36919 -1.1209595e-07 -2.1302809e-07 -1.2206929e-07 -1.1904748e-09 -491.36919 0 414100 -491.36919 -491.36919 1.5313499e-08 5.6896545e-08 -3.5237535e-09 -7.4322955e-09 -491.36919 0 414101 -491.36919 -491.36919 -3.1564946e-08 -1.3221435e-08 -2.8766314e-08 -5.2707088e-08 -491.36919 0 Loop time of 30.2331 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 = -491.367457245 -491.369189862 -491.369189862 Force two-norm initial, final = 0.789362 5.00854e-11 Force max component initial, final = 0.709242 4.1721e-11 Final line search alpha, max atom move = 1 4.1721e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.658 | 27.658 | 27.658 | 0.0 | 91.48 Neigh | 0.67287 | 0.67287 | 0.67287 | 0.0 | 2.23 Comm | 0.59224 | 0.59224 | 0.59224 | 0.0 | 1.96 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0020611 | 0.0020611 | 0.0020611 | 0.0 | 0.01 Other | | 1.307 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414101 -491.2416 -491.2416 259.9136 -516.75659 34.328185 1262.1692 -491.2416 0 414200 -491.24496 -491.24496 -0.64898726 7.110478 0.98418591 -10.041626 -491.24496 0 414300 -491.24497 -491.24497 1.0350118 3.6787101 -0.8563259 0.28265115 -491.24497 0 414400 -491.24497 -491.24497 1.6502385 3.3340497 0.34286847 1.2737974 -491.24497 0 414500 -491.24497 -491.24497 -0.022547281 -0.068350099 -0.040261192 0.040969446 -491.24497 0 414600 -491.24497 -491.24497 0.0015263304 0.05998563 0.029025276 -0.084431915 -491.24497 0 414700 -491.24497 -491.24497 0.00010487271 0.0001803299 -0.00017967585 0.00031396407 -491.24497 0 414800 -491.24497 -491.24497 7.5090807e-07 -1.0986641e-07 9.8321227e-07 1.3793784e-06 -491.24497 0 414900 -491.24497 -491.24497 1.6934349e-08 3.4465675e-08 1.0548878e-08 5.7884951e-09 -491.24497 0 415000 -491.24497 -491.24497 5.2338311e-09 2.2289248e-08 3.820004e-09 -1.0407758e-08 -491.24497 0 415020 -491.24497 -491.24497 6.6067097e-09 6.4327643e-09 1.2294702e-08 1.0926633e-09 -491.24497 0 Loop time of 31.0806 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.241600493 -491.244970303 -491.244970303 Force two-norm initial, final = 1.13291 1.15723e-11 Force max component initial, final = 0.999314 9.7351e-12 Final line search alpha, max atom move = 1 9.7351e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.795 | 28.795 | 28.795 | 0.0 | 92.65 Neigh | 0.54084 | 0.54084 | 0.54084 | 0.0 | 1.74 Comm | 0.60116 | 0.60116 | 0.60116 | 0.0 | 1.93 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.022618 | 0.022618 | 0.022618 | 0.0 | 0.07 Other | | 1.12 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 415020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415020 -491.09202 -491.09202 314.65251 -664.1471 77.590212 1530.5144 -491.09202 0 415100 -491.09673 -491.09673 -15.607923 -21.965539 -30.748419 5.8901893 -491.09673 0 415200 -491.0968 -491.0968 -2.688684 -0.66845106 -4.1254839 -3.2721171 -491.0968 0 415300 -491.09681 -491.09681 -0.47018718 -1.0229108 -0.079332266 -0.30831845 -491.09681 0 415400 -491.09681 -491.09681 0.029604091 0.051390304 0.058008998 -0.020587029 -491.09681 0 415500 -491.09681 -491.09681 -4.3186516e-06 3.3408637e-05 7.2482968e-06 -5.3612888e-05 -491.09681 0 415600 -491.09681 -491.09681 -3.7971477e-08 -3.4421346e-08 -7.9259147e-08 -2.3393876e-10 -491.09681 0 415700 -491.09681 -491.09681 2.3144014e-08 5.9340145e-09 2.4085074e-08 3.9412953e-08 -491.09681 0 415718 -491.09681 -491.09681 1.2475316e-09 -4.5162274e-09 4.3024519e-10 7.828577e-09 -491.09681 0 Loop time of 24.0031 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 = -491.092018428 -491.096805143 -491.096805143 Force two-norm initial, final = 1.38477 9.87522e-12 Force max component initial, final = 1.21196 6.1981e-12 Final line search alpha, max atom move = 1 6.1981e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.914 | 21.914 | 21.914 | 0.0 | 91.30 Neigh | 0.50987 | 0.50987 | 0.50987 | 0.0 | 2.12 Comm | 0.4004 | 0.4004 | 0.4004 | 0.0 | 1.67 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0016284 | 0.0016284 | 0.0016284 | 0.0 | 0.01 Other | | 1.177 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415718 -490.93123 -490.93123 346.23826 -753.28629 109.03268 1682.9684 -490.93123 0 415800 -490.93675 -490.93675 79.759431 76.631072 75.368511 87.278709 -490.93675 0 415900 -490.93682 -490.93682 -1.4414724 2.9278908 1.8671262 -9.1194343 -490.93682 0 416000 -490.93682 -490.93682 -0.14824839 0.15949553 0.47198184 -1.0762225 -490.93682 0 416100 -490.93682 -490.93682 -0.0011194513 -0.0068721831 -0.011501341 0.015015171 -490.93682 0 416148 -490.93682 -490.93682 -0.00075575195 -0.0031914055 0.0071918798 -0.0062677302 -490.93682 0 Loop time of 15.3666 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 = -490.931234268 -490.936824575 -490.936824575 Force two-norm initial, final = 1.52931 8.13468e-06 Force max component initial, final = 1.33294 5.69672e-06 Final line search alpha, max atom move = 1 5.69672e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.318 | 13.318 | 13.318 | 0.0 | 86.67 Neigh | 1.0249 | 1.0249 | 1.0249 | 0.0 | 6.67 Comm | 0.25669 | 0.25669 | 0.25669 | 0.0 | 1.67 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.017366 | 0.017366 | 0.017366 | 0.0 | 0.11 Other | | 0.7499 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416148 -490.77065 -490.77065 350.48579 -780.24617 124.14304 1707.5605 -490.77065 0 416200 -490.77611 -490.77611 232.59634 287.42516 454.55045 -44.186598 -490.77611 0 416300 -490.77627 -490.77627 6.4075738 1.4884753 17.275823 0.4584229 -490.77627 0 416400 -490.77627 -490.77627 3.5648199 3.8068511 4.6498808 2.2377278 -490.77627 0 416500 -490.77627 -490.77627 0.075567277 -2.5582944 3.5262526 -0.74125641 -490.77627 0 416600 -490.77627 -490.77627 -0.052558796 -0.07784892 -0.12773413 0.047906668 -490.77627 0 416700 -490.77627 -490.77627 0.092033516 0.15473617 0.17085784 -0.049493464 -490.77627 0 416800 -490.77627 -490.77627 0.0032727041 0.0090109592 -0.0037419935 0.0045491467 -490.77627 0 416900 -490.77627 -490.77627 -0.00024571299 -0.00068804112 -0.00064880811 0.00059971027 -490.77627 0 417000 -490.77627 -490.77627 1.6830358e-08 1.9825766e-07 -9.1250472e-08 -5.6516115e-08 -490.77627 0 417096 -490.77627 -490.77627 1.7683046e-09 8.8480388e-09 -6.2645006e-09 2.7213755e-09 -490.77627 0 Loop time of 32.2669 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.770649608 -490.776269089 -490.776269089 Force two-norm initial, final = 1.55664 1.51534e-11 Force max component initial, final = 1.35272 7.01286e-12 Final line search alpha, max atom move = 1 7.01286e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.386 | 29.386 | 29.386 | 0.0 | 91.07 Neigh | 0.61131 | 0.61131 | 0.61131 | 0.0 | 1.89 Comm | 0.56376 | 0.56376 | 0.56376 | 0.0 | 1.75 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0022511 | 0.0022511 | 0.0022511 | 0.0 | 0.01 Other | | 1.703 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417096 -490.61961 -490.61961 334.12511 -754.11822 125.9552 1630.5384 -490.61961 0 417100 -490.62287 -490.62287 361.61753 638.17938 -130.91416 577.58738 -490.62287 0 417200 -490.62459 -490.62459 -38.945845 -69.111296 -20.711283 -27.014956 -490.62459 0 417300 -490.62462 -490.62462 0.49953241 -2.175307 -0.68747317 4.3613774 -490.62462 0 417400 -490.62462 -490.62462 -0.22083963 -0.91025961 1.3276537 -1.079913 -490.62462 0 417500 -490.62462 -490.62462 -0.0022013069 -0.011282093 -0.0013305149 0.0060086876 -490.62462 0 417600 -490.62462 -490.62462 -8.7313519e-06 -3.0929798e-06 1.9728458e-06 -2.5073922e-05 -490.62462 0 417700 -490.62462 -490.62462 4.2153367e-08 2.0061987e-07 2.2419696e-07 -2.9835673e-07 -490.62462 0 417800 -490.62462 -490.62462 2.6560384e-08 1.8497953e-08 1.4519313e-08 4.6663887e-08 -490.62462 0 417900 -490.62462 -490.62462 1.4055275e-08 -2.7597753e-09 2.145811e-08 2.3467491e-08 -490.62462 0 Loop time of 27.2892 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.619609562 -490.624616943 -490.624616943 Force two-norm initial, final = 1.4889 2.66798e-11 Force max component initial, final = 1.29199 1.85923e-11 Final line search alpha, max atom move = 1 1.85923e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.727 | 24.727 | 24.727 | 0.0 | 90.61 Neigh | 0.91224 | 0.91224 | 0.91224 | 0.0 | 3.34 Comm | 0.48903 | 0.48903 | 0.48903 | 0.0 | 1.79 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0019205 | 0.0019205 | 0.0019205 | 0.0 | 0.01 Other | | 1.159 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417900 -490.48538 -490.48538 301.18922 -683.488 118.42444 1468.6312 -490.48538 0 418000 -490.48934 -490.48934 -25.704889 -103.50759 13.332933 13.059985 -490.48934 0 418100 -490.48936 -490.48936 2.3690403 3.1061276 0.57740199 3.4235914 -490.48936 0 418200 -490.48936 -490.48936 0.29729225 1.1713948 0.023817942 -0.30333604 -490.48936 0 418300 -490.48936 -490.48936 0.41290822 0.40883435 0.52633725 0.30355307 -490.48936 0 418400 -490.48936 -490.48936 0.022090111 -0.052482305 0.10144976 0.01730288 -490.48936 0 418500 -490.48936 -490.48936 0.0029248627 0.003907435 0.0034316689 0.0014354841 -490.48936 0 418600 -490.48936 -490.48936 0.06083715 0.065366363 0.020453496 0.096691591 -490.48936 0 418700 -490.48936 -490.48936 -9.9568016e-06 0.00028507217 -0.00028970307 -2.523951e-05 -490.48936 0 418800 -490.48936 -490.48936 -3.9008846e-08 -1.1275343e-07 4.7641986e-07 -4.8069297e-07 -490.48936 0 418864 -490.48936 -490.48936 1.3391019e-08 3.468826e-08 2.0774109e-08 -1.5289311e-08 -490.48936 0 Loop time of 32.598 on 1 procs for 964 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.485375438 -490.489359238 -490.489359238 Force two-norm initial, final = 1.34193 4.02162e-11 Force max component initial, final = 1.16396 2.75035e-11 Final line search alpha, max atom move = 1 2.75035e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.85 | 29.85 | 29.85 | 0.0 | 91.57 Neigh | 0.59807 | 0.59807 | 0.59807 | 0.0 | 1.83 Comm | 0.72275 | 0.72275 | 0.72275 | 0.0 | 2.22 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.022593 | 0.022593 | 0.022593 | 0.0 | 0.07 Other | | 1.404 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418864 -490.37334 -490.37334 251.77262 -582.10539 104.15508 1233.2682 -490.37334 0 418900 -490.37597 -490.37597 -34.927691 -133.47733 -29.473141 58.167394 -490.37597 0 419000 -490.37612 -490.37612 0.061728042 -1.79716 0.20259461 1.7797495 -490.37612 0 419100 -490.37612 -490.37612 -0.40600854 -1.8330676 -0.69896464 1.3140066 -490.37612 0 419200 -490.37612 -490.37612 -0.78454594 -0.15259889 -0.16177747 -2.0392615 -490.37612 0 419300 -490.37612 -490.37612 -0.020557851 0.0044408344 -0.028867125 -0.037247264 -490.37612 0 419400 -490.37612 -490.37612 -4.6572796e-05 0.0029122762 -0.0011745438 -0.0018774508 -490.37612 0 419500 -490.37612 -490.37612 0.00025718995 0.00031986153 0.00024138349 0.00021032483 -490.37612 0 419600 -490.37612 -490.37612 6.5150061e-07 6.9754256e-07 6.8785477e-07 5.691045e-07 -490.37612 0 419700 -490.37612 -490.37612 1.0652604e-07 5.70299e-08 7.2241701e-08 1.9030651e-07 -490.37612 0 419748 -490.37612 -490.37612 8.6632041e-09 2.0948145e-08 6.0880611e-09 -1.0465937e-09 -490.37612 0 Loop time of 30.2063 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.373335507 -490.376124964 -490.376124964 Force two-norm initial, final = 1.12963 2.07695e-11 Force max component initial, final = 0.977618 1.66115e-11 Final line search alpha, max atom move = 1 1.66115e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.182 | 27.182 | 27.182 | 0.0 | 89.99 Neigh | 0.81425 | 0.81425 | 0.81425 | 0.0 | 2.70 Comm | 0.71395 | 0.71395 | 0.71395 | 0.0 | 2.36 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.0021825 | 0.0021825 | 0.0021825 | 0.0 | 0.01 Other | | 1.494 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419748 -490.28727 -490.28727 199.04323 -443.40951 84.808291 955.73091 -490.28727 0 419800 -490.28889 -490.28889 -4.6114418 8.6448743 -23.331055 0.85185562 -490.28889 0 419900 -490.28893 -490.28893 0.85700116 0.83966696 0.43850663 1.2928299 -490.28893 0 420000 -490.28893 -490.28893 0.7352529 0.86932773 1.1785495 0.15788144 -490.28893 0 420100 -490.28893 -490.28893 0.044903153 0.027349072 0.056432043 0.050928344 -490.28893 0 420200 -490.28893 -490.28893 2.8570371e-05 -0.00035760698 0.00037849953 6.4818557e-05 -490.28893 0 420300 -490.28893 -490.28893 1.0162137e-07 7.8602852e-07 1.2094405e-07 -6.0210846e-07 -490.28893 0 420400 -490.28893 -490.28893 3.2645912e-08 7.2536039e-08 -1.2295239e-08 3.7696936e-08 -490.28893 0 420406 -490.28893 -490.28893 2.0817257e-09 -1.473688e-09 4.061207e-09 3.6576582e-09 -490.28893 0 Loop time of 22.3487 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 = -490.287269151 -490.288931534 -490.288931534 Force two-norm initial, final = 0.872936 7.52884e-12 Force max component initial, final = 0.757745 3.22015e-12 Final line search alpha, max atom move = 1 3.22015e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.273 | 20.273 | 20.273 | 0.0 | 90.71 Neigh | 0.52357 | 0.52357 | 0.52357 | 0.0 | 2.34 Comm | 0.40031 | 0.40031 | 0.40031 | 0.0 | 1.79 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.021891 | 0.021891 | 0.021891 | 0.0 | 0.10 Other | | 1.13 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420406 -490.22965 -490.22965 133.37905 -300.18972 55.470999 644.85588 -490.22965 0 420500 -490.23041 -490.23041 2.855604 1.9262739 1.5611013 5.0794369 -490.23041 0 420600 -490.23041 -490.23041 1.6457306 -0.45979892 1.3643263 4.0326643 -490.23041 0 420700 -490.23041 -490.23041 -0.24229414 -0.41804196 -0.25947001 -0.049370454 -490.23041 0 420800 -490.23041 -490.23041 -0.00031464525 -0.018293801 0.00023081681 0.017119048 -490.23041 0 420878 -490.23041 -490.23041 -7.562546e-07 -6.303857e-07 -1.1219829e-06 -5.163952e-07 -490.23041 0 Loop time of 16.1458 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.229652557 -490.230411153 -490.230411153 Force two-norm initial, final = 0.589145 1.01404e-08 Force max component initial, final = 0.511341 2.42225e-09 Final line search alpha, max atom move = 1 2.42225e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.756 | 14.756 | 14.756 | 0.0 | 91.39 Neigh | 0.41372 | 0.41372 | 0.41372 | 0.0 | 2.56 Comm | 0.29897 | 0.29897 | 0.29897 | 0.0 | 1.85 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.01 Other | | 0.6753 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 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 : 420878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420878 -490.20196 -490.20196 66.760687 -142.26775 30.066892 312.48292 -490.20196 0 420900 -490.20213 -490.20213 6.7984123 -1.1553292 -2.1087704 23.659336 -490.20213 0 421000 -490.20215 -490.20215 -0.80166606 -1.1328188 -0.3076878 -0.96449162 -490.20215 0 421100 -490.20215 -490.20215 -0.35037192 -0.59747673 -0.12586558 -0.32777344 -490.20215 0 421200 -490.20215 -490.20215 -0.2049167 -0.4764935 -0.14030585 0.0020492443 -490.20215 0 421266 -490.20215 -490.20215 -0.022303446 -0.034447699 -0.036995716 0.0045330761 -490.20215 0 Loop time of 13.0959 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.201960449 -490.20215031 -490.20215031 Force two-norm initial, final = 0.285352 4.63065e-05 Force max component initial, final = 0.247808 2.93394e-05 Final line search alpha, max atom move = 1 2.93394e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.995 | 11.995 | 11.995 | 0.0 | 91.59 Neigh | 0.20079 | 0.20079 | 0.20079 | 0.0 | 1.53 Comm | 0.25928 | 0.25928 | 0.25928 | 0.0 | 1.98 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.01 Other | | 0.64 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 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 : 421266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421266 -490.20482 -490.20482 -4.7769191 14.492595 -1.4791208 -27.344231 -490.20482 0 421300 -490.20484 -490.20484 0.12466471 4.8223168 -2.0758858 -2.3724369 -490.20484 0 421400 -490.20484 -490.20484 0.21688073 3.9162875 0.12380517 -3.3894505 -490.20484 0 421500 -490.20484 -490.20484 0.68479365 1.2009334 -0.098242193 0.9516897 -490.20484 0 421600 -490.20484 -490.20484 -0.27795555 -0.43532451 0.06364985 -0.46219201 -490.20484 0 421700 -490.20484 -490.20484 -0.0097763932 0.0083854479 -0.019900776 -0.017813852 -490.20484 0 421800 -490.20484 -490.20484 -0.00059765418 0.0013239997 -0.0021600191 -0.00095694311 -490.20484 0 421900 -490.20484 -490.20484 -1.1337003e-05 -3.7463572e-06 -1.5599854e-06 -2.8704667e-05 -490.20484 0 422000 -490.20484 -490.20484 -2.3597703e-07 -1.2433469e-06 8.6069313e-07 -3.2527731e-07 -490.20484 0 422100 -490.20484 -490.20484 2.1721087e-08 -3.4476039e-08 6.8536506e-08 3.1102793e-08 -490.20484 0 422197 -490.20484 -490.20484 -5.9173563e-10 -3.2570053e-10 -4.7037859e-09 3.2542796e-09 -490.20484 0 Loop time of 30.9062 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.204823131 -490.204840899 -490.204840899 Force two-norm initial, final = 0.0351259 8.25123e-12 Force max component initial, final = 0.0216858 3.7304e-12 Final line search alpha, max atom move = 1 3.7304e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.766 | 28.766 | 28.766 | 0.0 | 93.08 Neigh | 0.052104 | 0.052104 | 0.052104 | 0.0 | 0.17 Comm | 0.52219 | 0.52219 | 0.52219 | 0.0 | 1.69 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.00 Modify | 0.0022326 | 0.0022326 | 0.0022326 | 0.0 | 0.01 Other | | 1.563 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 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 : 422197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422197 -490.23815 -490.23815 -72.856922 174.02248 -33.268645 -359.3246 -490.23815 0 422200 -490.23822 -490.23822 -1.7864748 -266.19751 319.51452 -58.676434 -490.23822 0 422300 -490.23841 -490.23841 -3.5948413 -2.2931681 -4.358669 -4.1326869 -490.23841 0 422400 -490.23841 -490.23841 -4.4605491 -3.1036923 -4.2489639 -6.0289912 -490.23841 0 422500 -490.23841 -490.23841 -0.9666601 -0.11988323 -1.842099 -0.93799801 -490.23841 0 422600 -490.23841 -490.23841 -0.048542266 -0.036310156 -0.047147429 -0.062169213 -490.23841 0 422700 -490.23841 -490.23841 -0.0028751935 -0.010738804 0.0039021283 -0.0017889045 -490.23841 0 422800 -490.23841 -490.23841 -0.00072700443 -0.00060592265 -0.00056577302 -0.0010093176 -490.23841 0 422869 -490.23841 -490.23841 1.3667196e-05 -2.4205977e-06 -1.3325146e-06 4.4754699e-05 -490.23841 0 Loop time of 22.8159 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 = -490.238154479 -490.238409139 -490.238409139 Force two-norm initial, final = 0.331439 5.98347e-08 Force max component initial, final = 0.284967 3.54942e-08 Final line search alpha, max atom move = 1 3.54942e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.607 | 20.607 | 20.607 | 0.0 | 90.32 Neigh | 0.68662 | 0.68662 | 0.68662 | 0.0 | 3.01 Comm | 0.45661 | 0.45661 | 0.45661 | 0.0 | 2.00 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.034252 | 0.034252 | 0.034252 | 0.0 | 0.15 Other | | 1.032 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422869 -490.30114 -490.30114 -138.13415 322.95207 -56.544288 -680.81024 -490.30114 0 422900 -490.30193 -490.30193 -58.992991 -18.136761 -113.04058 -45.801632 -490.30193 0 423000 -490.30201 -490.30201 0.46680497 0.56608442 3.9211853 -3.0868548 -490.30201 0 423100 -490.30201 -490.30201 0.26085014 0.4235228 -0.1760989 0.53512652 -490.30201 0 423200 -490.30201 -490.30201 -0.0080910684 -0.16347485 -0.20100481 0.34020646 -490.30201 0 423300 -490.30201 -490.30201 0.098970213 0.11644289 0.17025026 0.010217493 -490.30201 0 423400 -490.30201 -490.30201 0.00043841797 0.00059984463 0.00076828375 -5.2874454e-05 -490.30201 0 423500 -490.30201 -490.30201 8.3328473e-08 7.8053017e-08 3.3379624e-06 -3.16603e-06 -490.30201 0 423600 -490.30201 -490.30201 -2.7851149e-07 -4.1072283e-08 -5.0318307e-07 -2.9127912e-07 -490.30201 0 423700 -490.30201 -490.30201 3.2722361e-09 3.5236764e-09 7.8414606e-09 -1.5484288e-09 -490.30201 0 423797 -490.30201 -490.30201 3.3103834e-09 5.9367834e-09 4.0560311e-09 -6.1664396e-11 -490.30201 0 Loop time of 31.1871 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.301138318 -490.302010158 -490.302010158 Force two-norm initial, final = 0.623836 6.89458e-12 Force max component initial, final = 0.539897 4.70708e-12 Final line search alpha, max atom move = 1 4.70708e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.316 | 28.316 | 28.316 | 0.0 | 90.79 Neigh | 0.62868 | 0.62868 | 0.62868 | 0.0 | 2.02 Comm | 0.756 | 0.756 | 0.756 | 0.0 | 2.42 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0021787 | 0.0021787 | 0.0021787 | 0.0 | 0.01 Other | | 1.484 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423797 -490.39209 -490.39209 -194.9801 459.90309 -80.392712 -964.45069 -490.39209 0 423800 -490.39257 -490.39257 -5.8914281 -712.78584 838.36916 -143.2576 -490.39257 0 423900 -490.39386 -490.39386 10.04017 -5.4312566 50.385891 -14.834124 -490.39386 0 424000 -490.39387 -490.39387 -0.6026535 -1.7699031 1.3891276 -1.427185 -490.39387 0 424100 -490.39387 -490.39387 -0.78995465 -1.0819594 -1.210326 -0.077578562 -490.39387 0 424200 -490.39387 -490.39387 -0.1427473 0.039705982 -0.31666565 -0.15128222 -490.39387 0 424300 -490.39387 -490.39387 -0.0090461468 -0.07338962 0.056832457 -0.010581278 -490.39387 0 424351 -490.39387 -490.39387 0.00025208298 -0.0027856143 -0.0026757216 0.0062175848 -490.39387 0 Loop time of 19.0992 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 = -490.392088789 -490.393872528 -490.393872528 Force two-norm initial, final = 0.88492 6.52063e-06 Force max component initial, final = 0.764753 4.93054e-06 Final line search alpha, max atom move = 1 4.93054e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.071 | 17.071 | 17.071 | 0.0 | 89.38 Neigh | 0.80472 | 0.80472 | 0.80472 | 0.0 | 4.21 Comm | 0.31653 | 0.31653 | 0.31653 | 0.0 | 1.66 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.11 Other | | 0.8852 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71114 ave 71114 max 71114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71114 Ave neighs/atom = 613.052 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424351 -490.50826 -490.50826 -251.84647 574.43889 -101.51236 -1228.466 -490.50826 0 424400 -490.51102 -490.51102 57.911618 -4.3494538 129.43887 48.645433 -490.51102 0 424500 -490.51116 -490.51116 -7.3881869 -15.964068 -0.92258864 -5.2779038 -490.51116 0 424600 -490.51116 -490.51116 0.058679192 -1.7465388 -2.5309412 4.4535175 -490.51116 0 424700 -490.51116 -490.51116 0.5414809 0.38508771 0.45609926 0.78325573 -490.51116 0 424773 -490.51116 -490.51116 -0.022931755 0.0095998859 0.081834044 -0.16022919 -490.51116 0 Loop time of 14.5603 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.508257373 -490.511157808 -490.511157808 Force two-norm initial, final = 1.12271 0.000143447 Force max component initial, final = 0.973963 0.000127047 Final line search alpha, max atom move = 1 0.000127047 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.859 | 12.859 | 12.859 | 0.0 | 88.32 Neigh | 0.60754 | 0.60754 | 0.60754 | 0.0 | 4.17 Comm | 0.38523 | 0.38523 | 0.38523 | 0.0 | 2.65 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.04176 | 0.04176 | 0.04176 | 0.0 | 0.29 Other | | 0.6662 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71130 ave 71130 max 71130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71130 Ave neighs/atom = 613.19 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 : 424773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424773 -490.6456 -490.6456 -293.20756 661.5519 -114.26597 -1426.9086 -490.6456 0 424800 -490.64917 -490.64917 37.871126 130.26847 -306.84126 290.18617 -490.64917 0 424900 -490.6496 -490.6496 -4.061699 -1.6267063 -1.0777645 -9.4806262 -490.6496 0 425000 -490.64961 -490.64961 0.68336521 5.3061549 0.96419193 -4.2202512 -490.64961 0 425100 -490.64962 -490.64962 -0.38227882 -0.86294881 0.9346833 -1.218571 -490.64962 0 425200 -490.64962 -490.64962 0.0067643565 -0.017429937 0.017585656 0.020137351 -490.64962 0 425253 -490.64962 -490.64962 -0.0095369413 -0.014894485 -0.0063626835 -0.0073536549 -490.64962 0 Loop time of 16.9309 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.645604035 -490.649615598 -490.649615598 Force two-norm initial, final = 1.30266 1.48531e-05 Force max component initial, final = 1.13109 1.18016e-05 Final line search alpha, max atom move = 1 1.18016e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.806 | 14.806 | 14.806 | 0.0 | 87.45 Neigh | 1.0501 | 1.0501 | 1.0501 | 0.0 | 6.20 Comm | 0.38391 | 0.38391 | 0.38391 | 0.0 | 2.27 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.01 Other | | 0.6893 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425253 -490.7984 -490.7984 -324.20273 710.90622 -120.83221 -1562.6822 -490.7984 0 425300 -490.80305 -490.80305 -83.188486 -42.188511 -160.79981 -46.577133 -490.80305 0 425400 -490.80333 -490.80333 28.925847 28.474538 17.21733 41.085673 -490.80333 0 425500 -490.80334 -490.80334 -4.1222164 -2.4488863 -2.0314837 -7.8862793 -490.80334 0 425600 -490.80334 -490.80334 -0.018387619 -0.58849785 -0.13477951 0.6681145 -490.80334 0 425700 -490.80334 -490.80334 0.0051485444 -0.0028143394 0.0011740391 0.017085933 -490.80334 0 425800 -490.80334 -490.80334 8.3201453e-05 7.7782645e-05 0.00012169177 5.0129947e-05 -490.80334 0 425900 -490.80334 -490.80334 7.4884701e-06 5.5248714e-05 2.7544518e-05 -6.0327821e-05 -490.80334 0 426000 -490.80334 -490.80334 1.2471431e-07 1.7833231e-07 8.4834019e-08 1.1097661e-07 -490.80334 0 426100 -490.80334 -490.80334 -6.7630566e-10 7.5531013e-09 4.1876155e-09 -1.3769634e-08 -490.80334 0 426114 -490.80334 -490.80334 -4.7355099e-09 2.887094e-10 -9.8242293e-09 -4.6710098e-09 -490.80334 0 Loop time of 29.7431 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.798403734 -490.80333657 -490.80333657 Force two-norm initial, final = 1.42262 9.19975e-12 Force max component initial, final = 1.23846 7.78502e-12 Final line search alpha, max atom move = 1 7.78502e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.462 | 26.462 | 26.462 | 0.0 | 88.97 Neigh | 1.3414 | 1.3414 | 1.3414 | 0.0 | 4.51 Comm | 0.59659 | 0.59659 | 0.59659 | 0.0 | 2.01 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0020542 | 0.0020542 | 0.0020542 | 0.0 | 0.01 Other | | 1.34 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426114 -490.95911 -490.95911 -333.42355 731.13743 -115.41347 -1615.9946 -490.95911 0 426200 -490.96443 -490.96443 -8.1077573 -3.454721 -26.244493 5.3759423 -490.96443 0 426300 -490.96452 -490.96452 0.085110223 0.70295739 0.10804574 -0.55567246 -490.96452 0 426400 -490.96452 -490.96452 1.4504526 3.1611072 0.093612024 1.0966386 -490.96452 0 426500 -490.96452 -490.96452 -1.3457975 -1.5200069 -3.4704145 0.953029 -490.96452 0 426600 -490.96452 -490.96452 0.019373821 0.064233056 0.0027437848 -0.0088553773 -490.96452 0 426700 -490.96452 -490.96452 -0.00057659835 -0.00081150283 -0.0026015535 0.0016832613 -490.96452 0 426800 -490.96452 -490.96452 0.0001335668 6.4593136e-05 0.00024037355 9.5733707e-05 -490.96452 0 426900 -490.96452 -490.96452 2.6006562e-09 -5.6179442e-08 -3.525792e-08 9.923933e-08 -490.96452 0 426911 -490.96452 -490.96452 1.1968043e-07 1.0451178e-07 1.9284852e-07 6.1680987e-08 -490.96452 0 Loop time of 27.1748 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 = -490.95910855 -490.96452271 -490.96452271 Force two-norm initial, final = 1.47007 1.82455e-10 Force max component initial, final = 1.28042 1.52785e-10 Final line search alpha, max atom move = 1 1.52785e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.651 | 24.651 | 24.651 | 0.0 | 90.71 Neigh | 0.89015 | 0.89015 | 0.89015 | 0.0 | 3.28 Comm | 0.48006 | 0.48006 | 0.48006 | 0.0 | 1.77 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 0.01 Other | | 1.151 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426911 -491.11811 -491.11811 -326.30052 696.23419 -99.51866 -1575.6171 -491.11811 0 427000 -491.1233 -491.1233 103.33531 144.77469 103.91089 61.320355 -491.1233 0 427100 -491.12337 -491.12337 2.4467939 5.3271973 0.036769096 1.9764153 -491.12337 0 427200 -491.12337 -491.12337 0.20272297 0.2772823 -0.0093443533 0.34023097 -491.12337 0 427300 -491.12337 -491.12337 0.0079032634 0.019494491 0.050172625 -0.045957326 -491.12337 0 427340 -491.12337 -491.12337 0.0010208843 0.00086745666 0.0011993969 0.00099579926 -491.12337 0 Loop time of 15.1919 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.118112465 -491.123374529 -491.123374529 Force two-norm initial, final = 1.42816 1.6052e-06 Force max component initial, final = 1.24815 9.50017e-07 Final line search alpha, max atom move = 1 9.50017e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.192 | 13.192 | 13.192 | 0.0 | 86.83 Neigh | 0.85635 | 0.85635 | 0.85635 | 0.0 | 5.64 Comm | 0.29292 | 0.29292 | 0.29292 | 0.0 | 1.93 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.01 Other | | 0.8498 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427340 -491.26399 -491.26399 -292.6089 609.17982 -67.229512 -1419.777 -491.26399 0 427400 -491.26815 -491.26815 -28.354026 -122.65114 -15.977327 53.566386 -491.26815 0 427500 -491.26838 -491.26838 -11.592027 -17.29587 -25.631979 8.1517688 -491.26838 0 427600 -491.26839 -491.26839 -1.4837495 -2.5755764 -2.6055123 0.72984024 -491.26839 0 427700 -491.26839 -491.26839 -0.080613907 0.006285455 -0.19493176 -0.05319542 -491.26839 0 427800 -491.26839 -491.26839 -0.052344599 0.13814073 -0.17143497 -0.12373956 -491.26839 0 427900 -491.26839 -491.26839 0.017992319 0.025833018 0.0033483549 0.024795583 -491.26839 0 428000 -491.26839 -491.26839 -0.00077555371 0.0033427088 0.00059580689 -0.0062651768 -491.26839 0 428100 -491.26839 -491.26839 4.1567646e-05 8.7739076e-05 0.00015027552 -0.00011331166 -491.26839 0 428200 -491.26839 -491.26839 1.4301709e-08 2.2759912e-07 -1.8834259e-07 3.6485934e-09 -491.26839 0 428300 -491.26839 -491.26839 8.9952934e-09 -5.1479845e-09 1.2743636e-08 1.9390228e-08 -491.26839 0 428400 -491.26839 -491.26839 -5.7467342e-09 -9.53521e-09 -5.4660025e-09 -2.23899e-09 -491.26839 0 428416 -491.26839 -491.26839 1.0723192e-08 1.3818955e-08 4.3792848e-09 1.3971336e-08 -491.26839 0 Loop time of 36.3939 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.263994854 -491.268386673 -491.268386673 Force two-norm initial, final = 1.28161 1.65542e-11 Force max component initial, final = 1.12445 1.10671e-11 Final line search alpha, max atom move = 1 1.10671e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.058 | 33.058 | 33.058 | 0.0 | 90.83 Neigh | 0.85465 | 0.85465 | 0.85465 | 0.0 | 2.35 Comm | 0.72309 | 0.72309 | 0.72309 | 0.0 | 1.99 Output | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.00 Modify | 0.0025444 | 0.0025444 | 0.0025444 | 0.0 | 0.01 Other | | 1.755 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428416 -491.38439 -491.38439 -243.9329 459.24025 -27.244628 -1163.7943 -491.38439 0 428500 -491.3873 -491.3873 37.044836 112.12759 23.863553 -24.856632 -491.3873 0 428600 -491.38737 -491.38737 -1.8492281 0.58812827 -0.53693952 -5.5988731 -491.38737 0 428700 -491.38737 -491.38737 -0.026642422 -0.04965815 -0.1728 0.14253088 -491.38737 0 428800 -491.38737 -491.38737 -0.00015060802 -0.047643559 0.090383753 -0.043192018 -491.38737 0 428900 -491.38737 -491.38737 1.9524934e-06 1.8128295e-06 -4.3880791e-06 8.4327298e-06 -491.38737 0 429000 -491.38737 -491.38737 -4.0194157e-08 4.8068804e-07 3.6515898e-07 -9.6642949e-07 -491.38737 0 429100 -491.38737 -491.38737 4.1091494e-09 -6.8859706e-09 2.1054277e-08 -1.8408585e-09 -491.38737 0 429102 -491.38737 -491.38737 3.0259739e-09 5.062179e-09 1.4943088e-09 2.5214338e-09 -491.38737 0 Loop time of 23.329 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.384386917 -491.387374416 -491.387374416 Force two-norm initial, final = 1.0386 1.41576e-11 Force max component initial, final = 0.921544 4.00699e-12 Final line search alpha, max atom move = 1 4.00699e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.076 | 21.076 | 21.076 | 0.0 | 90.34 Neigh | 0.71257 | 0.71257 | 0.71257 | 0.0 | 3.05 Comm | 0.36125 | 0.36125 | 0.36125 | 0.0 | 1.55 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.01 Other | | 1.178 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429102 -491.46772 -491.46772 -167.82443 264.14615 29.759257 -797.37869 -491.46772 0 429200 -491.46912 -491.46912 -11.211407 6.4983232 -11.452609 -28.679935 -491.46912 0 429300 -491.46915 -491.46915 0.68081628 -5.4512455 1.1183159 6.3753785 -491.46915 0 429400 -491.46915 -491.46915 0.96534913 1.8029934 0.52829163 0.56476233 -491.46915 0 429500 -491.46915 -491.46915 0.0067425541 0.006652452 0.0041637479 0.0094114622 -491.46915 0 429600 -491.46915 -491.46915 -1.84284e-06 -2.0089353e-05 3.2170611e-06 1.1343772e-05 -491.46915 0 429700 -491.46915 -491.46915 -4.6971965e-06 -4.8610978e-06 -4.8714062e-06 -4.3590854e-06 -491.46915 0 429800 -491.46915 -491.46915 5.2264729e-09 -8.1658701e-08 3.0554513e-08 6.6783607e-08 -491.46915 0 429900 -491.46915 -491.46915 2.6177801e-09 6.7298686e-09 -4.98935e-09 6.1128216e-09 -491.46915 0 429953 -491.46915 -491.46915 -4.2964103e-09 -6.3495078e-09 6.8797609e-10 -7.2276991e-09 -491.46915 0 Loop time of 28.8685 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 = -491.467719237 -491.469153557 -491.469153557 Force two-norm initial, final = 0.699699 8.80517e-12 Force max component initial, final = 0.631305 5.72297e-12 Final line search alpha, max atom move = 1 5.72297e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.297 | 26.297 | 26.297 | 0.0 | 91.09 Neigh | 0.69207 | 0.69207 | 0.69207 | 0.0 | 2.40 Comm | 0.55178 | 0.55178 | 0.55178 | 0.0 | 1.91 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0020475 | 0.0020475 | 0.0020475 | 0.0 | 0.01 Other | | 1.325 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9244 ave 9244 max 9244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429953 -491.50544 -491.50544 -72.430651 36.47032 95.293412 -349.05569 -491.50544 0 430000 -491.50574 -491.50574 -8.2556907 -10.287187 -4.7765425 -9.703343 -491.50574 0 430100 -491.50575 -491.50575 0.83304507 -2.2487795 5.9661455 -1.2182307 -491.50575 0 430200 -491.50575 -491.50575 -0.084313015 0.40148626 -0.053380595 -0.60104471 -491.50575 0 430300 -491.50575 -491.50575 -0.0062690113 -0.11761792 0.076822096 0.021988787 -491.50575 0 430400 -491.50575 -491.50575 0.0064178531 0.0066190386 -0.00085546931 0.01348999 -491.50575 0 430500 -491.50575 -491.50575 0.00013333848 -0.00049708864 -0.00093076831 0.0018278724 -491.50575 0 430600 -491.50575 -491.50575 -0.00028461947 -0.00035456724 -0.0002709362 -0.00022835496 -491.50575 0 430700 -491.50575 -491.50575 -1.8728407e-05 -2.3254723e-05 -2.2776765e-05 -1.0153733e-05 -491.50575 0 430761 -491.50575 -491.50575 1.5082633e-08 3.3584517e-08 -3.6115148e-08 4.7778528e-08 -491.50575 0 Loop time of 27.0549 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505440447 -491.505752768 -491.505752768 Force two-norm initial, final = 0.305497 5.60953e-11 Force max component initial, final = 0.276328 3.78254e-11 Final line search alpha, max atom move = 1 3.78254e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.768 | 24.768 | 24.768 | 0.0 | 91.55 Neigh | 0.37862 | 0.37862 | 0.37862 | 0.0 | 1.40 Comm | 0.46062 | 0.46062 | 0.46062 | 0.0 | 1.70 Output | 0.01675 | 0.01675 | 0.01675 | 0.0 | 0.06 Modify | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 0.01 Other | | 1.428 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 430761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430761 -491.49426 -491.49426 21.969867 -206.88999 159.68804 113.11156 -491.49426 0 430800 -491.49434 -491.49434 2.3035892 -7.6091946 7.2221101 7.2978522 -491.49434 0 430900 -491.49434 -491.49434 0.16319788 3.2359874 -1.4101793 -1.3362145 -491.49434 0 431000 -491.49434 -491.49434 0.022022258 0.012016243 0.0001405118 0.05391002 -491.49434 0 431031 -491.49434 -491.49434 -0.0054073328 0.0010579776 -0.048102874 0.030822898 -491.49434 0 Loop time of 9.03169 on 1 procs for 270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.494263554 -491.494343121 -491.494343121 Force two-norm initial, final = 0.230461 6.0083e-05 Force max component initial, final = 0.163776 3.80765e-05 Final line search alpha, max atom move = 1 3.80765e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3356 | 8.3356 | 8.3356 | 0.0 | 92.29 Neigh | 0.14521 | 0.14521 | 0.14521 | 0.0 | 1.61 Comm | 0.17287 | 0.17287 | 0.17287 | 0.0 | 1.91 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.01 Other | | 0.3772 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431031 -491.43704 -491.43704 116.93999 -430.45244 215.95566 565.31674 -491.43704 0 431100 -491.43779 -491.43779 8.2004742 -4.4898337 5.0000442 24.091212 -491.43779 0 431200 -491.4378 -491.4378 -0.058108731 1.5870215 0.24443944 -2.0057872 -491.4378 0 431300 -491.43781 -491.43781 -0.048130657 0.55626404 -0.50758721 -0.19306879 -491.43781 0 431400 -491.43781 -491.43781 -0.15176915 -0.047613271 -0.36098169 -0.046712487 -491.43781 0 431500 -491.43781 -491.43781 -0.0013754347 0.0014450028 0.0022127679 -0.0077840748 -491.43781 0 431600 -491.43781 -491.43781 4.2357397e-07 1.6201892e-07 7.0432498e-07 4.0437801e-07 -491.43781 0 431700 -491.43781 -491.43781 3.0455833e-08 1.8916837e-08 -4.2190387e-09 7.66697e-08 -491.43781 0 431800 -491.43781 -491.43781 2.3073468e-08 4.2134718e-08 2.0040527e-08 7.045158e-09 -491.43781 0 431827 -491.43781 -491.43781 -9.3457469e-10 -1.3002186e-09 9.2779842e-09 -1.078149e-08 -491.43781 0 Loop time of 26.6939 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 = -491.437042499 -491.437805666 -491.437805666 Force two-norm initial, final = 0.608414 1.2461e-11 Force max component initial, final = 0.447516 8.53418e-12 Final line search alpha, max atom move = 1 8.53418e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.125 | 24.125 | 24.125 | 0.0 | 90.38 Neigh | 0.6608 | 0.6608 | 0.6608 | 0.0 | 2.48 Comm | 0.52284 | 0.52284 | 0.52284 | 0.0 | 1.96 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.022297 | 0.022297 | 0.022297 | 0.0 | 0.08 Other | | 1.363 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431827 -491.34215 -491.34215 193.19327 -620.6287 258.34216 941.86634 -491.34215 0 431900 -491.34411 -491.34411 11.09423 2.2143144 10.955711 20.112665 -491.34411 0 432000 -491.34413 -491.34413 -2.0076338 -3.8419045 1.7424675 -3.9234644 -491.34413 0 432100 -491.34413 -491.34413 -0.36745667 -2.329053 -1.0330932 2.2597762 -491.34413 0 432200 -491.34413 -491.34413 0.26354736 -0.43504826 0.46186762 0.76382272 -491.34413 0 432300 -491.34413 -491.34413 -0.015616157 0.051267778 0.28002796 -0.37814421 -491.34413 0 432400 -491.34413 -491.34413 -0.064424084 -0.067309473 -0.058352297 -0.067610482 -491.34413 0 432500 -491.34413 -491.34413 -0.0034473782 -0.001779803 0.0071447492 -0.015707081 -491.34413 0 432585 -491.34413 -491.34413 -2.269066e-05 0.0063426564 -0.0073886779 0.00097794953 -491.34413 0 Loop time of 25.5205 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 = -491.342151156 -491.344128972 -491.344128972 Force two-norm initial, final = 0.951442 9.44898e-06 Force max component initial, final = 0.745652 5.84929e-06 Final line search alpha, max atom move = 1 5.84929e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.515 | 23.515 | 23.515 | 0.0 | 92.14 Neigh | 0.52495 | 0.52495 | 0.52495 | 0.0 | 2.06 Comm | 0.46466 | 0.46466 | 0.46466 | 0.0 | 1.82 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.09 Other | | 0.993 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 432585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432585 -491.22121 -491.22121 252.87404 -750.65293 284.8853 1224.3898 -491.22121 0 432600 -491.22383 -491.22383 88.980004 21.584268 123.02806 122.32768 -491.22383 0 432700 -491.2244 -491.2244 -9.2624496 -1.9826801 -13.525026 -12.279643 -491.2244 0 432800 -491.2244 -491.2244 -0.076596721 2.4504975 0.64781463 -3.3281023 -491.2244 0 432900 -491.2244 -491.2244 -0.51859932 0.25556369 0.060436309 -1.871798 -491.2244 0 433000 -491.2244 -491.2244 -0.057660828 -0.057357149 0.096494839 -0.21212017 -491.2244 0 433100 -491.2244 -491.2244 -0.025071055 -0.048230676 -0.019543283 -0.0074392056 -491.2244 0 433200 -491.2244 -491.2244 -0.00014756708 -0.00042071665 -0.00079845709 0.00077647251 -491.2244 0 433300 -491.2244 -491.2244 3.5063603e-09 -3.6971588e-06 -2.1018975e-07 3.9178677e-06 -491.2244 0 433383 -491.2244 -491.2244 6.2044449e-09 -7.3903026e-09 9.8220744e-09 1.6181563e-08 -491.2244 0 Loop time of 27.0619 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 = -491.221212354 -491.224399999 -491.224399999 Force two-norm initial, final = 1.20515 2.42659e-11 Force max component initial, final = 0.96943 1.28101e-11 Final line search alpha, max atom move = 1 1.28101e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.504 | 24.504 | 24.504 | 0.0 | 90.55 Neigh | 0.71053 | 0.71053 | 0.71053 | 0.0 | 2.63 Comm | 0.58429 | 0.58429 | 0.58429 | 0.0 | 2.16 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.018203 | 0.018203 | 0.018203 | 0.0 | 0.07 Other | | 1.244 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 433383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433383 -491.13741 -491.13741 185.34696 -8.3155304 -309.83409 874.19051 -491.13741 0 433400 -491.1387 -491.1387 -75.241886 -189.05375 -108.78258 72.110671 -491.1387 0 433500 -491.13895 -491.13895 4.914601 9.4549518 12.072124 -6.783273 -491.13895 0 433600 -491.13896 -491.13896 -1.4232598 -1.0569686 0.32282874 -3.5356396 -491.13896 0 433700 -491.13896 -491.13896 -0.037146637 0.70070204 0.081604973 -0.89374692 -491.13896 0 433800 -491.13896 -491.13896 0.0089241188 0.014641166 0.0066319989 0.0054991913 -491.13896 0 433900 -491.13896 -491.13896 0.0011397361 0.0022212553 0.00036690762 0.00083104531 -491.13896 0 433952 -491.13896 -491.13896 -4.2170263e-06 -9.8977411e-06 -6.9306448e-05 6.6553111e-05 -491.13896 0 Loop time of 19.5165 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.137406217 -491.138957294 -491.138957294 Force two-norm initial, final = 0.770291 1.82062e-07 Force max component initial, final = 0.692259 5.48945e-08 Final line search alpha, max atom move = 1 5.48945e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.554 | 17.554 | 17.554 | 0.0 | 89.95 Neigh | 0.69011 | 0.69011 | 0.69011 | 0.0 | 3.54 Comm | 0.23888 | 0.23888 | 0.23888 | 0.0 | 1.22 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.01 Other | | 1.032 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433952 -490.98882 -490.98882 310.26491 -799.30519 215.54662 1514.5533 -490.98882 0 434000 -490.99324 -490.99324 -9.5057887 -24.819096 13.193209 -16.891479 -490.99324 0 434100 -490.99345 -490.99345 -6.8436846 -11.298528 -7.5033384 -1.7291877 -490.99345 0 434200 -490.99345 -490.99345 3.0202826 -0.3157954 2.480215 6.8964281 -490.99345 0 434300 -490.99345 -490.99345 -0.46557471 2.3557363 -0.48187677 -3.2705836 -490.99345 0 434400 -490.99345 -490.99345 0.016950489 0.0044175866 0.02304992 0.023383961 -490.99345 0 434500 -490.99345 -490.99345 -0.0070531286 -0.013746825 -0.0098628378 0.0024502771 -490.99345 0 434600 -490.99345 -490.99345 -0.00016505446 -0.00010382172 -0.00020606544 -0.00018527621 -490.99345 0 434700 -490.99345 -490.99345 1.314862e-07 5.0433354e-07 1.5927549e-07 -2.6915043e-07 -490.99345 0 434800 -490.99345 -490.99345 -4.0292589e-08 -5.4867523e-08 -3.6100009e-08 -2.9910234e-08 -490.99345 0 434880 -490.99345 -490.99345 3.5936445e-09 5.5722282e-09 7.6662658e-10 4.4420787e-09 -490.99345 0 Loop time of 31.5633 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.988821172 -490.99345309 -490.99345309 Force two-norm initial, final = 1.42528 6.9142e-12 Force max component initial, final = 1.19949 4.41525e-12 Final line search alpha, max atom move = 1 4.41525e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.433 | 28.433 | 28.433 | 0.0 | 90.08 Neigh | 1.0176 | 1.0176 | 1.0176 | 0.0 | 3.22 Comm | 0.59218 | 0.59218 | 0.59218 | 0.0 | 1.88 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.00 Modify | 0.018488 | 0.018488 | 0.018488 | 0.0 | 0.06 Other | | 1.501 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434880 -490.84373 -490.84373 313.03754 -801.67449 211.16075 1529.6264 -490.84373 0 434900 -490.84767 -490.84767 -1.7096193 9.9818526 101.01856 -116.12927 -490.84767 0 435000 -490.84832 -490.84832 -3.078448 -4.7737488 -5.3049294 0.84333419 -490.84832 0 435100 -490.84832 -490.84832 -1.8250151 -0.39078399 -2.8325235 -2.2517379 -490.84832 0 435200 -490.84832 -490.84832 -0.178966 -0.066551212 -0.12891101 -0.34143578 -490.84832 0 435300 -490.84832 -490.84832 0.0044297905 0.0046390136 0.0039271921 0.0047231656 -490.84832 0 435400 -490.84832 -490.84832 2.2664237e-05 2.730339e-05 2.2778896e-05 1.7910424e-05 -490.84832 0 435500 -490.84832 -490.84832 5.8752871e-08 -1.7284764e-07 4.2673077e-07 -7.762452e-08 -490.84832 0 435555 -490.84832 -490.84832 2.7803146e-09 5.276247e-10 1.8530846e-09 5.9602344e-09 -490.84832 0 Loop time of 22.9098 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.843725832 -490.848318137 -490.848318137 Force two-norm initial, final = 1.43606 8.80732e-12 Force max component initial, final = 1.21166 4.72056e-12 Final line search alpha, max atom move = 1 4.72056e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.437 | 20.437 | 20.437 | 0.0 | 89.21 Neigh | 0.61227 | 0.61227 | 0.61227 | 0.0 | 2.67 Comm | 0.52087 | 0.52087 | 0.52087 | 0.0 | 2.27 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.01 Other | | 1.338 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435555 -490.7088 -490.7088 296.74385 -750.3826 197.70815 1442.906 -490.7088 0 435600 -490.71262 -490.71262 70.000774 112.25382 28.048543 69.699962 -490.71262 0 435700 -490.7128 -490.7128 -0.20825256 -1.1889779 0.79243201 -0.22821176 -490.7128 0 435800 -490.7128 -490.7128 0.11536328 0.89703746 -2.2595533 1.7086057 -490.7128 0 435900 -490.7128 -490.7128 0.018074795 0.021070213 0.041664365 -0.008510194 -490.7128 0 436000 -490.7128 -490.7128 -1.4317123e-05 4.1750754e-06 -3.5080189e-05 -1.2046256e-05 -490.7128 0 436100 -490.7128 -490.7128 -2.1520486e-09 -3.8714526e-09 1.167636e-08 -1.4261053e-08 -490.7128 0 436200 -490.7128 -490.7128 -4.4113003e-09 -8.0349377e-09 8.6314538e-10 -6.0621087e-09 -490.7128 0 436300 -490.7128 -490.7128 -3.9460137e-09 -3.7373272e-09 -8.215661e-09 1.1494717e-10 -490.7128 0 436326 -490.7128 -490.7128 -5.4191201e-10 -1.438243e-09 1.7962457e-09 -1.9837387e-09 -490.7128 0 Loop time of 26.2655 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.708803673 -490.712802908 -490.712802908 Force two-norm initial, final = 1.35177 3.78728e-12 Force max component initial, final = 1.1432 1.57148e-12 Final line search alpha, max atom move = 1 1.57148e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.76 | 23.76 | 23.76 | 0.0 | 90.46 Neigh | 0.82553 | 0.82553 | 0.82553 | 0.0 | 3.14 Comm | 0.43519 | 0.43519 | 0.43519 | 0.0 | 1.66 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 0.01 Other | | 1.242 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436326 -490.59113 -490.59113 258.48971 -664.62385 173.79511 1266.2979 -490.59113 0 436400 -490.59412 -490.59412 -27.685321 -9.0563519 -44.037589 -29.962022 -490.59412 0 436500 -490.59418 -490.59418 2.5349732 -0.091579147 7.5436059 0.15289296 -490.59418 0 436600 -490.59418 -490.59418 -1.4567374 -0.95596251 -0.52784328 -2.8864064 -490.59418 0 436700 -490.59418 -490.59418 -0.032099859 0.026037724 -0.12121041 -0.0011268881 -490.59418 0 436800 -490.59418 -490.59418 -0.003655274 -0.0086640467 -0.010860145 0.0085583701 -490.59418 0 436900 -490.59418 -490.59418 -0.0014093274 -0.0017327907 -0.0013838278 -0.0011113637 -490.59418 0 437000 -490.59418 -490.59418 -9.0840886e-06 -3.2989736e-07 4.4488469e-05 -7.1410838e-05 -490.59418 0 437100 -490.59418 -490.59418 1.4982958e-07 -2.1944468e-07 4.0522225e-07 2.6371118e-07 -490.59418 0 437174 -490.59418 -490.59418 4.3149525e-08 6.6603216e-08 2.9114791e-08 3.3730567e-08 -490.59418 0 Loop time of 28.6134 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.591129956 -490.594181237 -490.594181237 Force two-norm initial, final = 1.18844 7.22528e-11 Force max component initial, final = 1.00347 5.27993e-11 Final line search alpha, max atom move = 1 5.27993e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.205 | 26.205 | 26.205 | 0.0 | 91.58 Neigh | 0.48227 | 0.48227 | 0.48227 | 0.0 | 1.69 Comm | 0.59996 | 0.59996 | 0.59996 | 0.0 | 2.10 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0019855 | 0.0019855 | 0.0019855 | 0.0 | 0.01 Other | | 1.324 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 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 : 437174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437174 -490.4958 -490.4958 216.01248 -533.78339 140.91714 1040.9037 -490.4958 0 437200 -490.4976 -490.4976 59.794068 50.839734 72.832794 55.709675 -490.4976 0 437300 -490.49782 -490.49782 -8.9718952 -8.6370036 -10.441603 -7.8370788 -490.49782 0 437400 -490.49782 -490.49782 0.042984192 -0.89288633 1.7929628 -0.77112391 -490.49782 0 437500 -490.49782 -490.49782 -0.35637862 -0.67032232 -0.15500518 -0.24380838 -490.49782 0 437600 -490.49782 -490.49782 0.0040348379 -0.01841633 -0.097651144 0.12817199 -490.49782 0 437700 -490.49782 -490.49782 -1.5496266e-05 0.00020589423 -0.0002519504 -4.3262787e-07 -490.49782 0 437800 -490.49782 -490.49782 4.0075971e-06 1.1361248e-06 6.6037569e-06 4.2829097e-06 -490.49782 0 437900 -490.49782 -490.49782 -2.1095743e-07 -2.0365165e-07 -1.9514532e-07 -2.3407531e-07 -490.49782 0 438000 -490.49782 -490.49782 4.1922035e-08 7.8728338e-08 2.9722161e-08 1.7315607e-08 -490.49782 0 438036 -490.49782 -490.49782 -1.1827756e-08 -2.1070119e-08 -1.2280145e-09 -1.3185134e-08 -490.49782 0 Loop time of 29.1614 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.495796324 -490.497817711 -490.497817711 Force two-norm initial, final = 0.97165 2.04828e-11 Force max component initial, final = 0.824999 1.67049e-11 Final line search alpha, max atom move = 1 1.67049e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.604 | 26.604 | 26.604 | 0.0 | 91.23 Neigh | 0.52241 | 0.52241 | 0.52241 | 0.0 | 1.79 Comm | 0.48771 | 0.48771 | 0.48771 | 0.0 | 1.67 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.0020163 | 0.0020163 | 0.0020163 | 0.0 | 0.01 Other | | 1.545 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71122 ave 71122 max 71122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71122 Ave neighs/atom = 613.121 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438036 -490.42637 -490.42637 159.91011 -387.30766 105.00556 762.03243 -490.42637 0 438100 -490.42744 -490.42744 -0.47983297 13.417983 -9.119708 -5.7377738 -490.42744 0 438200 -490.42745 -490.42745 -0.057005658 0.30408853 -0.2690219 -0.20608361 -490.42745 0 438300 -490.42745 -490.42745 -0.33622171 -0.10115619 -0.43300681 -0.47450214 -490.42745 0 438400 -490.42745 -490.42745 0.0001936378 -0.00072787393 -0.001202622 0.0025114094 -490.42745 0 438500 -490.42745 -490.42745 4.0380441e-06 3.5617411e-06 4.261517e-06 4.2908742e-06 -490.42745 0 438600 -490.42745 -490.42745 -1.0727351e-07 -3.2913885e-07 2.2258416e-07 -2.1526584e-07 -490.42745 0 438685 -490.42745 -490.42745 -5.0707355e-09 -1.0745556e-08 -4.0105088e-09 -4.5614168e-10 -490.42745 0 Loop time of 21.9446 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.42636857 -490.427452256 -490.427452256 Force two-norm initial, final = 0.710282 1.68756e-11 Force max component initial, final = 0.60406 8.51985e-12 Final line search alpha, max atom move = 1 8.51985e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.006 | 20.006 | 20.006 | 0.0 | 91.17 Neigh | 0.43487 | 0.43487 | 0.43487 | 0.0 | 1.98 Comm | 0.38248 | 0.38248 | 0.38248 | 0.0 | 1.74 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.01 Other | | 1.119 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 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 : 438685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438685 -490.38514 -490.38514 94.260181 -231.76389 61.065757 453.47868 -490.38514 0 438700 -490.38547 -490.38547 -9.2691659 -2.2211611 1.2947751 -26.881112 -490.38547 0 438800 -490.38553 -490.38553 -4.4387958 -9.3697065 -0.85360356 -3.0930773 -490.38553 0 438900 -490.38553 -490.38553 -2.8374809 -0.24494432 -4.3434746 -3.9240238 -490.38553 0 439000 -490.38553 -490.38553 0.75038596 1.0812418 -0.057995563 1.2279116 -490.38553 0 439100 -490.38553 -490.38553 0.083556219 0.1895798 -0.014759831 0.075848692 -490.38553 0 439200 -490.38553 -490.38553 0.00025059613 0.00043706844 0.00036608695 -5.1367011e-05 -490.38553 0 439300 -490.38553 -490.38553 1.3497845e-06 1.3774442e-06 9.1009963e-07 1.7618098e-06 -490.38553 0 439400 -490.38553 -490.38553 1.9097627e-09 -1.134877e-08 -1.266686e-09 1.8344744e-08 -490.38553 0 439490 -490.38553 -490.38553 2.3347445e-10 1.5037562e-09 -3.8146394e-09 3.0113065e-09 -490.38553 0 Loop time of 27.0978 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.385141011 -490.385534039 -490.385534039 Force two-norm initial, final = 0.423364 4.70902e-12 Force max component initial, final = 0.35951 3.02428e-12 Final line search alpha, max atom move = 1 3.02428e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.064 | 25.064 | 25.064 | 0.0 | 92.49 Neigh | 0.37052 | 0.37052 | 0.37052 | 0.0 | 1.37 Comm | 0.27529 | 0.27529 | 0.27529 | 0.0 | 1.02 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0019321 | 0.0019321 | 0.0019321 | 0.0 | 0.01 Other | | 1.386 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 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 : 439490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439490 -490.37331 -490.37331 30.037266 -63.341973 18.489091 134.96468 -490.37331 0 439500 -490.37334 -490.37334 9.3852485 13.877959 3.9895479 10.288239 -490.37334 0 439600 -490.37335 -490.37335 1.1210368 1.9660503 0.98000342 0.41705679 -490.37335 0 439700 -490.37335 -490.37335 0.510793 -0.43703379 1.2238833 0.7455295 -490.37335 0 439800 -490.37335 -490.37335 0.18397065 0.24024722 0.20018455 0.11148019 -490.37335 0 439900 -490.37335 -490.37335 0.024177161 0.037645574 0.076532485 -0.041646578 -490.37335 0 440000 -490.37335 -490.37335 6.3453141e-06 -3.6767091e-05 4.16707e-05 1.4132333e-05 -490.37335 0 440100 -490.37335 -490.37335 -1.319378e-08 1.2411155e-06 -2.8404248e-06 1.5597279e-06 -490.37335 0 440200 -490.37335 -490.37335 2.3997852e-09 -2.5677647e-08 -6.5458893e-09 3.9422892e-08 -490.37335 0 440206 -490.37335 -490.37335 -1.0116199e-09 -7.41387e-09 -2.4655974e-09 6.8446076e-09 -490.37335 0 Loop time of 23.8214 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.373307112 -490.373354736 -490.373354736 Force two-norm initial, final = 0.12591 2.84624e-11 Force max component initial, final = 0.107005 7.24845e-12 Final line search alpha, max atom move = 1 7.24845e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.061 | 22.061 | 22.061 | 0.0 | 92.61 Neigh | 0.096244 | 0.096244 | 0.096244 | 0.0 | 0.40 Comm | 0.38995 | 0.38995 | 0.38995 | 0.0 | 1.64 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.01 Other | | 1.272 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 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 : 440206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440206 -490.3912 -490.3912 -36.857146 100.49409 -22.450078 -188.61545 -490.3912 0 440300 -490.39128 -490.39128 -3.4598823 -5.0542858 -1.7669059 -3.5584553 -490.39128 0 440400 -490.39128 -490.39128 0.056381963 0.084353533 0.1570941 -0.07230174 -490.39128 0 440500 -490.39128 -490.39128 -0.00010234717 -0.0096382111 -0.0028292491 0.012160419 -490.39128 0 440600 -490.39128 -490.39128 0.00017405388 8.0611037e-05 0.0002790802 0.00016247041 -490.39128 0 440700 -490.39128 -490.39128 6.4268333e-07 -5.5392657e-06 -2.3297522e-06 9.7970679e-06 -490.39128 0 440778 -490.39128 -490.39128 8.554584e-08 -3.4123524e-08 1.7027138e-07 1.2048966e-07 -490.39128 0 Loop time of 19.084 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.391198367 -490.391280565 -490.391280565 Force two-norm initial, final = 0.178646 1.72334e-10 Force max component initial, final = 0.149544 1.34998e-10 Final line search alpha, max atom move = 1 1.34998e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.523 | 17.523 | 17.523 | 0.0 | 91.82 Neigh | 0.14449 | 0.14449 | 0.14449 | 0.0 | 0.76 Comm | 0.36703 | 0.36703 | 0.36703 | 0.0 | 1.92 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.017675 | 0.017675 | 0.017675 | 0.0 | 0.09 Other | | 1.032 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 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 : 440778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440778 -490.43828 -490.43828 -100.23935 264.28898 -65.304131 -499.7029 -490.43828 0 440800 -490.43871 -490.43871 -6.7955702 66.832772 -34.86926 -52.350221 -490.43871 0 440900 -490.43877 -490.43877 0.13440521 -1.7673438 0.58600309 1.5845564 -490.43877 0 441000 -490.43877 -490.43877 0.32644677 0.53255407 0.31248822 0.13429803 -490.43877 0 441100 -490.43877 -490.43877 0.0013730218 -0.0056718846 0.0016607558 0.0081301943 -490.43877 0 441200 -490.43877 -490.43877 0.0010116084 0.0015787308 0.00036700664 0.0010890877 -490.43877 0 441300 -490.43877 -490.43877 1.6338799e-08 3.9399384e-08 5.6772216e-09 3.9397921e-09 -490.43877 0 441325 -490.43877 -490.43877 -5.9189127e-08 -2.0639875e-07 3.0187584e-08 -1.3562099e-09 -490.43877 0 Loop time of 18.5342 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 = -490.438276368 -490.438765801 -490.438765801 Force two-norm initial, final = 0.469541 1.7739e-10 Force max component initial, final = 0.39618 1.63615e-10 Final line search alpha, max atom move = 1 1.63615e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.005 | 17.005 | 17.005 | 0.0 | 91.75 Neigh | 0.44787 | 0.44787 | 0.44787 | 0.0 | 2.42 Comm | 0.3629 | 0.3629 | 0.3629 | 0.0 | 1.96 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.01 Other | | 0.7165 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 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 : 441325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441325 -490.51309 -490.51309 -160.84341 411.80974 -103.80546 -790.53451 -490.51309 0 441400 -490.51427 -490.51427 8.2765285 -23.022401 32.545365 15.306621 -490.51427 0 441500 -490.51431 -490.51431 -0.48143226 -1.5041808 0.056369505 0.0035144914 -490.51431 0 441600 -490.51431 -490.51431 -0.045285862 -1.28094 -0.18281942 1.3279019 -490.51431 0 441700 -490.51431 -490.51431 -0.10754341 0.11993028 -0.19556628 -0.24699423 -490.51431 0 441800 -490.51431 -490.51431 -0.00081381591 -0.0051236052 0.0013794315 0.0013027259 -490.51431 0 441900 -490.51431 -490.51431 -0.00026451672 -0.00037698099 -0.00018771714 -0.00022885204 -490.51431 0 442000 -490.51431 -490.51431 -8.3733538e-06 -1.4889627e-05 -4.3097123e-06 -5.9207218e-06 -490.51431 0 442100 -490.51431 -490.51431 -1.9805228e-09 -4.9839244e-09 5.9941419e-11 -1.0175854e-09 -490.51431 0 442200 -490.51431 -490.51431 2.7029674e-09 1.6539176e-09 4.0805288e-09 2.3744558e-09 -490.51431 0 442244 -490.51431 -490.51431 2.1619635e-11 1.0494233e-09 1.704249e-09 -2.6888134e-09 -490.51431 0 Loop time of 31.368 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.51309261 -490.51430592 -490.51430592 Force two-norm initial, final = 0.739948 4.42933e-12 Force max component initial, final = 0.626714 2.13175e-12 Final line search alpha, max atom move = 1 2.13175e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.377 | 28.377 | 28.377 | 0.0 | 90.46 Neigh | 0.92847 | 0.92847 | 0.92847 | 0.0 | 2.96 Comm | 0.7871 | 0.7871 | 0.7871 | 0.0 | 2.51 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.018485 | 0.018485 | 0.018485 | 0.0 | 0.06 Other | | 1.257 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442244 -490.61305 -490.61305 -211.92045 547.1959 -139.46967 -1043.4876 -490.61305 0 442300 -490.61511 -490.61511 -42.286922 -34.540346 -64.416301 -27.90412 -490.61511 0 442400 -490.61519 -490.61519 1.9159767 3.5942747 0.55582527 1.5978302 -490.61519 0 442500 -490.61519 -490.61519 0.69367338 0.96273572 1.1929351 -0.074650661 -490.61519 0 442600 -490.61519 -490.61519 0.0061865283 1.3266834 -1.3654251 0.057301291 -490.61519 0 442700 -490.61519 -490.61519 0.0085460838 0.033994685 0.005314509 -0.013670942 -490.61519 0 442800 -490.61519 -490.61519 -0.052038641 -0.134153 0.023568019 -0.04553094 -490.61519 0 442900 -490.61519 -490.61519 -0.0010776958 -0.0013487085 -0.0030761175 0.0011917387 -490.61519 0 443000 -490.61519 -490.61519 -3.7496327e-05 -2.9123011e-05 -3.2966207e-05 -5.0399762e-05 -490.61519 0 443100 -490.61519 -490.61519 2.3950684e-08 1.4613205e-08 1.2658078e-08 4.458077e-08 -490.61519 0 443200 -490.61519 -490.61519 -2.1326496e-08 -3.8727033e-08 1.3298523e-09 -2.6582308e-08 -490.61519 0 443215 -490.61519 -490.61519 8.7119309e-09 -4.8168419e-09 1.2319516e-08 1.8633118e-08 -490.61519 0 Loop time of 32.6454 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.613046888 -490.615191071 -490.615191071 Force two-norm initial, final = 0.9783 1.90351e-11 Force max component initial, final = 0.827154 1.47715e-11 Final line search alpha, max atom move = 1 1.47715e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.11 | 30.11 | 30.11 | 0.0 | 92.23 Neigh | 0.49548 | 0.49548 | 0.49548 | 0.0 | 1.52 Comm | 0.5011 | 0.5011 | 0.5011 | 0.0 | 1.53 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.0022545 | 0.0022545 | 0.0022545 | 0.0 | 0.01 Other | | 1.536 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443215 -490.73433 -490.73433 -256.25242 650.26552 -170.85242 -1248.1703 -490.73433 0 443300 -490.73744 -490.73744 -1.1996197 -8.0195016 15.079123 -10.65848 -490.73744 0 443400 -490.73746 -490.73746 -0.19598307 -1.8270908 3.4199621 -2.1808205 -490.73746 0 443500 -490.73746 -490.73746 1.3254352 0.63079915 1.1898354 2.1556711 -490.73746 0 443600 -490.73747 -490.73747 0.011216363 -0.12025411 0.093079421 0.060823773 -490.73747 0 443700 -490.73747 -490.73747 0.080895367 0.094168768 0.05215557 0.096361762 -490.73747 0 443800 -490.73747 -490.73747 -0.0013568232 0.00047794946 -0.0014232652 -0.0031251539 -490.73747 0 443900 -490.73747 -490.73747 -1.3019378e-05 -7.7514247e-05 -5.8593497e-05 9.704961e-05 -490.73747 0 444000 -490.73747 -490.73747 2.6309761e-08 -1.1510012e-08 5.9443534e-08 3.099576e-08 -490.73747 0 444032 -490.73747 -490.73747 6.6145465e-08 2.1795954e-07 1.0781326e-07 -1.2733641e-07 -490.73747 0 Loop time of 27.8738 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.734333055 -490.737465035 -490.737465035 Force two-norm initial, final = 1.16935 2.27484e-10 Force max component initial, final = 0.989254 1.72679e-10 Final line search alpha, max atom move = 1 1.72679e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.389 | 25.389 | 25.389 | 0.0 | 91.09 Neigh | 0.76759 | 0.76759 | 0.76759 | 0.0 | 2.75 Comm | 0.55833 | 0.55833 | 0.55833 | 0.0 | 2.00 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.022302 | 0.022302 | 0.022302 | 0.0 | 0.08 Other | | 1.136 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444032 -490.87138 -490.87138 -291.36555 716.95936 -193.77268 -1397.2833 -490.87138 0 444100 -490.87529 -490.87529 -15.892638 -0.38229203 -42.191647 -5.1039764 -490.87529 0 444200 -490.87536 -490.87536 0.034885974 -0.48787799 -0.67256226 1.2650982 -490.87536 0 444300 -490.87537 -490.87537 0.024860879 0.14699792 0.018453707 -0.09086899 -490.87537 0 444400 -490.87537 -490.87537 -0.35123123 -0.5012756 -0.21196627 -0.34045182 -490.87537 0 444500 -490.87537 -490.87537 -0.00031079159 -0.00041806622 -0.00025972748 -0.00025458108 -490.87537 0 444600 -490.87537 -490.87537 1.1051233e-07 4.3949196e-06 2.7859431e-06 -6.8493257e-06 -490.87537 0 444700 -490.87537 -490.87537 4.5953715e-08 2.0212867e-08 -4.0472579e-10 1.18053e-07 -490.87537 0 444800 -490.87537 -490.87537 4.1637091e-10 -1.2805696e-10 2.4133501e-09 -1.0361804e-09 -490.87537 0 444822 -490.87537 -490.87537 -1.1945876e-08 -6.5878885e-09 -1.4648707e-08 -1.4601032e-08 -490.87537 0 Loop time of 27.0015 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.871378573 -490.875365578 -490.875365578 Force two-norm initial, final = 1.30539 1.93248e-11 Force max component initial, final = 1.10724 1.1607e-11 Final line search alpha, max atom move = 1 1.1607e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.562 | 24.562 | 24.562 | 0.0 | 90.96 Neigh | 0.83024 | 0.83024 | 0.83024 | 0.0 | 3.07 Comm | 0.45351 | 0.45351 | 0.45351 | 0.0 | 1.68 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.01 Other | | 1.154 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 444822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444822 -491.01683 -491.01683 -304.05569 754.18906 -205.48748 -1460.8687 -491.01683 0 444900 -491.02126 -491.02126 11.12788 19.476148 2.2893182 11.618172 -491.02126 0 445000 -491.0213 -491.0213 6.590033 4.4874473 2.4384122 12.844239 -491.0213 0 445100 -491.0213 -491.0213 -1.116489 -2.7507545 1.272933 -1.8716455 -491.0213 0 445200 -491.0213 -491.0213 -0.032168602 0.039223792 -0.025423658 -0.11030594 -491.0213 0 445300 -491.0213 -491.0213 -0.0051058298 -0.053053366 0.010586655 0.027149221 -491.0213 0 445400 -491.0213 -491.0213 -0.00013741119 0.00095837972 -0.00070517872 -0.00066543458 -491.0213 0 445500 -491.0213 -491.0213 -2.5577944e-05 -9.6246112e-05 2.152758e-05 -2.0152996e-06 -491.0213 0 445592 -491.0213 -491.0213 7.830324e-07 -3.6065973e-07 2.0642279e-06 6.4552901e-07 -491.0213 0 Loop time of 26.2499 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.016831865 -491.021298762 -491.021298762 Force two-norm initial, final = 1.36716 1.76437e-09 Force max component initial, final = 1.15739 1.63529e-09 Final line search alpha, max atom move = 1 1.63529e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.909 | 23.909 | 23.909 | 0.0 | 91.08 Neigh | 0.58692 | 0.58692 | 0.58692 | 0.0 | 2.24 Comm | 0.48658 | 0.48658 | 0.48658 | 0.0 | 1.85 Output | 0.016717 | 0.016717 | 0.016717 | 0.0 | 0.06 Modify | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.01 Other | | 1.249 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445592 -491.16128 -491.16128 -296.77597 745.15438 -204.81798 -1430.6643 -491.16128 0 445600 -491.16421 -491.16421 39.153177 274.56607 -104.62693 -52.479611 -491.16421 0 445700 -491.16563 -491.16563 -48.625763 -29.561913 -62.606545 -53.708831 -491.16563 0 445800 -491.16567 -491.16567 -1.1393487 -9.2789587 4.5385642 1.3223484 -491.16567 0 445900 -491.16567 -491.16567 -0.57686157 -0.55266443 -0.35790722 -0.82001307 -491.16567 0 446000 -491.16567 -491.16567 0.0072290966 0.011021163 -0.016530242 0.027196369 -491.16567 0 446100 -491.16567 -491.16567 0.0039714965 -0.011637091 -0.0094772418 0.033028822 -491.16567 0 446200 -491.16567 -491.16567 0.00011311585 0.00097662039 -0.00034878612 -0.00028848671 -491.16567 0 446300 -491.16567 -491.16567 0.00029855803 0.00014305293 0.00030690874 0.00044571243 -491.16567 0 446400 -491.16567 -491.16567 -1.3670285e-08 3.6133301e-07 -2.311291e-07 -1.7121476e-07 -491.16567 0 446500 -491.16567 -491.16567 -1.6819608e-09 -8.5360753e-09 -1.1110839e-08 1.4601032e-08 -491.16567 0 446540 -491.16567 -491.16567 -5.0704768e-09 -8.165907e-09 -6.1539354e-09 -8.9158789e-10 -491.16567 0 Loop time of 33.2466 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.161283875 -491.165668606 -491.165668606 Force two-norm initial, final = 1.342 8.49662e-12 Force max component initial, final = 1.13323 6.46505e-12 Final line search alpha, max atom move = 1 6.46505e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.216 | 29.216 | 29.216 | 0.0 | 87.88 Neigh | 1.7824 | 1.7824 | 1.7824 | 0.0 | 5.36 Comm | 0.66433 | 0.66433 | 0.66433 | 0.0 | 2.00 Output | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.00 Modify | 0.022662 | 0.022662 | 0.022662 | 0.0 | 0.07 Other | | 1.56 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446540 -491.29349 -491.29349 -267.57285 679.85849 -191.96249 -1290.6146 -491.29349 0 446600 -491.29704 -491.29704 -3.9785387 2.1494539 -40.754913 26.669843 -491.29704 0 446700 -491.29716 -491.29716 1.481345 1.1226703 1.5616165 1.7597482 -491.29716 0 446800 -491.29716 -491.29716 -0.79674723 -0.95967485 -0.63701174 -0.79355509 -491.29716 0 446900 -491.29716 -491.29716 0.93803086 0.12020484 1.601946 1.0919418 -491.29716 0 447000 -491.29716 -491.29716 -0.0002975488 0.00091926154 -0.005418668 0.00360676 -491.29716 0 447100 -491.29716 -491.29716 -0.00076952903 -0.00031348805 -0.00044070162 -0.0015543974 -491.29716 0 447200 -491.29716 -491.29716 -2.9630367e-06 4.3315928e-05 3.6323177e-06 -5.5837356e-05 -491.29716 0 447300 -491.29716 -491.29716 1.0486455e-06 1.0999186e-06 1.6028564e-06 4.4316155e-07 -491.29716 0 447370 -491.29716 -491.29716 7.0188836e-09 8.1373939e-08 4.42265e-08 -1.0454379e-07 -491.29716 0 Loop time of 28.2241 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.293489394 -491.297156505 -491.297156505 Force two-norm initial, final = 1.21471 1.11474e-10 Force max component initial, final = 1.0221 8.28067e-11 Final line search alpha, max atom move = 1 8.28067e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.932 | 25.932 | 25.932 | 0.0 | 91.88 Neigh | 0.68573 | 0.68573 | 0.68573 | 0.0 | 2.43 Comm | 0.47273 | 0.47273 | 0.47273 | 0.0 | 1.67 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.022321 | 0.022321 | 0.022321 | 0.0 | 0.08 Other | | 1.11 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 447370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447370 -491.40118 -491.40118 -212.56973 558.2803 -161.65714 -1034.3324 -491.40118 0 447400 -491.40342 -491.40342 14.436248 17.417171 12.357145 13.534427 -491.40342 0 447500 -491.4036 -491.4036 -0.84791083 -3.0251492 -0.39948911 0.88090582 -491.4036 0 447600 -491.40361 -491.40361 0.0034685235 -0.14040894 -0.017554918 0.16836943 -491.40361 0 447700 -491.40361 -491.40361 0.16089925 0.21719664 0.083526044 0.18197507 -491.40361 0 447800 -491.40361 -491.40361 -7.5115129e-05 -0.00093790151 -0.001205802 0.0019183581 -491.40361 0 447900 -491.40361 -491.40361 -3.332318e-08 -3.2718103e-08 -1.3134078e-08 -5.411736e-08 -491.40361 0 448000 -491.40361 -491.40361 -3.4125896e-08 -6.8760941e-08 -2.1981428e-08 -1.1635318e-08 -491.40361 0 448100 -491.40361 -491.40361 -7.7292948e-09 -4.5344437e-09 -1.0841918e-08 -7.8115223e-09 -491.40361 0 448154 -491.40361 -491.40361 -1.3004108e-09 -1.1896567e-09 8.4858452e-11 -2.7964341e-09 -491.40361 0 Loop time of 26.711 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.401177751 -491.403606625 -491.403606625 Force two-norm initial, final = 0.980035 4.31288e-12 Force max component initial, final = 0.818999 2.21456e-12 Final line search alpha, max atom move = 1 2.21456e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.169 | 24.169 | 24.169 | 0.0 | 90.48 Neigh | 0.73138 | 0.73138 | 0.73138 | 0.0 | 2.74 Comm | 0.50064 | 0.50064 | 0.50064 | 0.0 | 1.87 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 0.01 Other | | 1.307 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 448154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448154 -491.47263 -491.47263 -143.0002 373.98656 -118.48298 -684.50418 -491.47263 0 448200 -491.47366 -491.47366 -13.504072 -2.9798694 -32.901221 -4.6311257 -491.47366 0 448300 -491.47371 -491.47371 0.46486775 0.1003018 2.4020786 -1.1077772 -491.47371 0 448400 -491.47371 -491.47371 -0.022505684 -0.15993474 -0.011127033 0.10354473 -491.47371 0 448500 -491.47371 -491.47371 -0.04048273 0.039089405 -0.12798722 -0.032550373 -491.47371 0 448600 -491.47371 -491.47371 0.0008725075 0.00046851651 0.00066768227 0.0014813237 -491.47371 0 448700 -491.47371 -491.47371 3.896437e-07 -2.9453304e-06 -3.9638035e-06 8.0780649e-06 -491.47371 0 448800 -491.47371 -491.47371 2.1604574e-08 4.0627608e-08 1.1195059e-08 1.2991053e-08 -491.47371 0 448806 -491.47371 -491.47371 3.9750705e-09 4.2306676e-09 4.7465739e-09 2.9479699e-09 -491.47371 0 Loop time of 22.1774 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.472627823 -491.473714923 -491.473714923 Force two-norm initial, final = 0.651947 9.62083e-12 Force max component initial, final = 0.541928 3.75788e-12 Final line search alpha, max atom move = 1 3.75788e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.001 | 20.001 | 20.001 | 0.0 | 90.19 Neigh | 0.53068 | 0.53068 | 0.53068 | 0.0 | 2.39 Comm | 0.44123 | 0.44123 | 0.44123 | 0.0 | 1.99 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.01 Other | | 1.203 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 448806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448806 -491.49898 -491.49898 -50.866277 155.01479 -60.628538 -246.98508 -491.49898 0 448900 -491.49916 -491.49916 1.1737533 1.8299919 0.15131328 1.5399547 -491.49916 0 449000 -491.49916 -491.49916 -0.043648885 0.99895559 -0.50144074 -0.6284615 -491.49916 0 449100 -491.49916 -491.49916 -0.19019152 0.23455087 -0.63458465 -0.17054079 -491.49916 0 449200 -491.49916 -491.49916 -0.00068059521 0.0030863038 -0.0041540263 -0.00097406313 -491.49916 0 449300 -491.49916 -491.49916 -2.2139567e-06 -1.3728795e-06 -1.7522807e-06 -3.5167097e-06 -491.49916 0 449400 -491.49916 -491.49916 4.0319254e-09 -6.9531108e-08 -1.5964368e-07 2.4127057e-07 -491.49916 0 449484 -491.49916 -491.49916 -1.4205938e-08 -3.410001e-08 1.6664756e-08 -2.518256e-08 -491.49916 0 Loop time of 22.8388 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.498983168 -491.499161669 -491.499161669 Force two-norm initial, final = 0.247737 3.6532e-11 Force max component initial, final = 0.195524 2.69922e-11 Final line search alpha, max atom move = 1 2.69922e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.99 | 20.99 | 20.99 | 0.0 | 91.90 Neigh | 0.48432 | 0.48432 | 0.48432 | 0.0 | 2.12 Comm | 0.39225 | 0.39225 | 0.39225 | 0.0 | 1.72 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 0.9705 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9023 ave 9023 max 9023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 449484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449484 -491.47646 -491.47646 44.345751 -88.958537 3.1302447 218.86554 -491.47646 0 449500 -491.47658 -491.47658 -44.430241 -67.751635 -18.036832 -47.502257 -491.47658 0 449600 -491.47661 -491.47661 -0.10912072 -1.6293033 -0.040614666 1.3425558 -491.47661 0 449700 -491.47661 -491.47661 0.21519582 -0.37844229 0.56692138 0.45710837 -491.47661 0 449800 -491.47661 -491.47661 0.00067140728 -0.00021819107 0.0046113805 -0.0023789675 -491.47661 0 449801 -491.47661 -491.47661 -0.0098817433 -0.0252805 -0.0048155491 0.00045081913 -491.47661 0 Loop time of 10.8101 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.476463939 -491.476611234 -491.476611234 Force two-norm initial, final = 0.199908 2.06222e-05 Force max component initial, final = 0.173258 2.00139e-05 Final line search alpha, max atom move = 1 2.00139e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8829 | 9.8829 | 9.8829 | 0.0 | 91.42 Neigh | 0.20382 | 0.20382 | 0.20382 | 0.0 | 1.89 Comm | 0.26901 | 0.26901 | 0.26901 | 0.0 | 2.49 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.01 Other | | 0.4533 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449801 -491.40743 -491.40743 142.59976 -317.90489 64.493887 681.21029 -491.40743 0 449900 -491.40847 -491.40847 6.3399956 -8.1515045 -1.5901718 28.761663 -491.40847 0 450000 -491.40847 -491.40847 0.25818571 0.47041565 0.43742739 -0.13328592 -491.40847 0 450100 -491.40847 -491.40847 -0.10946138 0.2424904 -0.085204979 -0.48566956 -491.40847 0 450200 -491.40847 -491.40847 0.04292826 0.033949178 0.15030915 -0.05547355 -491.40847 0 450300 -491.40847 -491.40847 0.00030083503 -0.001449768 0.0012106785 0.0011415946 -491.40847 0 450400 -491.40847 -491.40847 7.8856279e-05 0.00029503577 -9.8250488e-05 3.9783554e-05 -491.40847 0 450500 -491.40847 -491.40847 4.928542e-06 9.3409018e-06 9.9538275e-06 -4.5091032e-06 -491.40847 0 450600 -491.40847 -491.40847 -1.2680517e-08 -1.1218086e-08 -7.1576515e-09 -1.9665813e-08 -491.40847 0 450608 -491.40847 -491.40847 2.8575971e-08 3.3492065e-08 8.0111791e-09 4.422467e-08 -491.40847 0 Loop time of 27.3965 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 = -491.407425578 -491.408469135 -491.408469135 Force two-norm initial, final = 0.626031 5.19478e-11 Force max component initial, final = 0.539272 3.50067e-11 Final line search alpha, max atom move = 1 3.50067e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.098 | 25.098 | 25.098 | 0.0 | 91.61 Neigh | 0.44748 | 0.44748 | 0.44748 | 0.0 | 1.63 Comm | 0.55136 | 0.55136 | 0.55136 | 0.0 | 2.01 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 0.01 Other | | 1.298 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 49 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 : 450608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450608 -491.29987 -491.29987 222.5962 -525.96394 118.38906 1075.3635 -491.29987 0 450700 -491.30234 -491.30234 -6.4863662 20.938624 -18.595817 -21.801906 -491.30234 0 450800 -491.30236 -491.30236 -1.5035643 -1.0017269 -2.2447188 -1.2642473 -491.30236 0 450900 -491.30236 -491.30236 -0.1401538 -0.12523592 -0.51156652 0.21634104 -491.30236 0 451000 -491.30236 -491.30236 0.0017730924 0.0019502528 0.00073345519 0.0026355691 -491.30236 0 451100 -491.30236 -491.30236 -2.7649178e-05 5.9001591e-06 7.6605696e-06 -9.6508262e-05 -491.30236 0 451200 -491.30236 -491.30236 9.9585966e-08 2.4045593e-08 1.6917597e-07 1.0553633e-07 -491.30236 0 451268 -491.30236 -491.30236 6.6654906e-08 6.5152032e-08 1.6059278e-07 -2.5780093e-08 -491.30236 0 Loop time of 22.504 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 = -491.29986924 -491.30235628 -491.30235628 Force two-norm initial, final = 0.995933 1.4668e-10 Force max component initial, final = 0.85137 1.27147e-10 Final line search alpha, max atom move = 1 1.27147e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.395 | 20.395 | 20.395 | 0.0 | 90.63 Neigh | 0.59212 | 0.59212 | 0.59212 | 0.0 | 2.63 Comm | 0.37691 | 0.37691 | 0.37691 | 0.0 | 1.67 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.021895 | 0.021895 | 0.021895 | 0.0 | 0.10 Other | | 1.117 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451268 -491.16533 -491.16533 282.35747 -675.7612 154.02768 1368.8059 -491.16533 0 451300 -491.16899 -491.16899 -19.156837 -12.396862 -39.449961 -5.6236887 -491.16899 0 451400 -491.16923 -491.16923 0.16071576 2.1005096 -2.5585532 0.94019086 -491.16923 0 451500 -491.16923 -491.16923 1.3238967 2.3089792 0.59289389 1.069817 -491.16923 0 451600 -491.16923 -491.16923 0.034234443 0.15949452 0.09921785 -0.15600904 -491.16923 0 451700 -491.16923 -491.16923 0.0080142484 -0.0030868894 0.022028032 0.0051016023 -491.16923 0 451800 -491.16923 -491.16923 3.3001151e-07 2.0132895e-06 2.9812236e-06 -4.0044786e-06 -491.16923 0 451900 -491.16923 -491.16923 2.9679937e-08 1.4557603e-07 -8.7860709e-08 3.1324489e-08 -491.16923 0 452000 -491.16923 -491.16923 1.659366e-08 2.2402081e-08 -6.8600375e-09 3.4238936e-08 -491.16923 0 452100 -491.16923 -491.16923 3.6387431e-11 5.182046e-10 5.5707589e-10 -9.6611819e-10 -491.16923 0 452102 -491.16923 -491.16923 -5.7138665e-09 -4.2526647e-09 -2.0773171e-08 7.8842365e-09 -491.16923 0 Loop time of 28.2427 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 = -491.16533353 -491.169229057 -491.169229057 Force two-norm initial, final = 1.26919 1.80191e-11 Force max component initial, final = 1.08383 1.64493e-11 Final line search alpha, max atom move = 1 1.64493e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.938 | 25.938 | 25.938 | 0.0 | 91.84 Neigh | 0.55194 | 0.55194 | 0.55194 | 0.0 | 1.95 Comm | 0.50475 | 0.50475 | 0.50475 | 0.0 | 1.79 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.01 Other | | 1.246 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452102 -491.01642 -491.01642 314.73496 -770.37263 176.30743 1538.2701 -491.01642 0 452200 -491.0212 -491.0212 -9.9216339 -19.296173 -0.11923461 -10.349495 -491.0212 0 452300 -491.02122 -491.02122 0.058812344 0.1922508 0.79110063 -0.8069144 -491.02122 0 452400 -491.02122 -491.02122 -0.53301794 -0.68930658 -0.19472606 -0.71502117 -491.02122 0 452500 -491.02122 -491.02122 0.0013583699 -0.00045453172 0.0096472389 -0.0051175975 -491.02122 0 452600 -491.02122 -491.02122 7.204732e-05 0.00041305109 -3.9903734e-05 -0.0001570054 -491.02122 0 452700 -491.02122 -491.02122 1.191572e-07 -3.5242793e-07 -1.0292432e-07 8.1282385e-07 -491.02122 0 452800 -491.02122 -491.02122 8.9808601e-09 1.372859e-08 4.7249929e-09 8.4889971e-09 -491.02122 0 452878 -491.02122 -491.02122 4.0124868e-09 5.940917e-09 7.4741882e-10 5.3491246e-09 -491.02122 0 Loop time of 26.4309 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.016424989 -491.0212181 -491.0212181 Force two-norm initial, final = 1.42978 6.93177e-12 Force max component initial, final = 1.21823 4.70719e-12 Final line search alpha, max atom move = 1 4.70719e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.948 | 23.948 | 23.948 | 0.0 | 90.61 Neigh | 0.69583 | 0.69583 | 0.69583 | 0.0 | 2.63 Comm | 0.53735 | 0.53735 | 0.53735 | 0.0 | 2.03 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.001883 | 0.001883 | 0.001883 | 0.0 | 0.01 Other | | 1.247 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 452878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452878 -490.86488 -490.86488 326.33351 -797.90964 183.79032 1593.1199 -490.86488 0 452900 -490.86921 -490.86921 -37.725468 -3.1143434 210.6532 -320.71526 -490.86921 0 453000 -490.86986 -490.86986 11.371119 12.275471 -4.5490678 26.386954 -490.86986 0 453100 -490.86987 -490.86987 0.00081468141 1.3123062 -0.58907155 -0.72079066 -490.86987 0 453200 -490.86988 -490.86988 0.098175518 0.0051434165 0.46268712 -0.17330398 -490.86988 0 453300 -490.86988 -490.86988 -0.0020021035 0.030178994 0.023835627 -0.060020931 -490.86988 0 453400 -490.86988 -490.86988 3.4908389e-05 2.2890064e-05 6.7362922e-05 1.4472179e-05 -490.86988 0 453500 -490.86988 -490.86988 3.4775351e-05 2.5131153e-05 2.3784731e-05 5.541017e-05 -490.86988 0 453600 -490.86988 -490.86988 -1.1385623e-07 -7.2837853e-08 -1.4450917e-07 -1.2422167e-07 -490.86988 0 453700 -490.86988 -490.86988 -4.5568247e-08 -9.5066548e-09 -3.8941031e-08 -8.8257055e-08 -490.86988 0 453775 -490.86988 -490.86988 9.5914744e-09 -2.205631e-09 -5.5751983e-09 3.6555253e-08 -490.86988 0 Loop time of 30.6708 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.864880407 -490.869875271 -490.869875271 Force two-norm initial, final = 1.48007 3.91048e-11 Force max component initial, final = 1.26191 2.89508e-11 Final line search alpha, max atom move = 1 2.89508e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.173 | 28.173 | 28.173 | 0.0 | 91.86 Neigh | 0.60187 | 0.60187 | 0.60187 | 0.0 | 1.96 Comm | 0.55158 | 0.55158 | 0.55158 | 0.0 | 1.80 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.00 Modify | 0.022515 | 0.022515 | 0.022515 | 0.0 | 0.07 Other | | 1.321 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453775 -490.72056 -490.72056 317.08628 -772.33483 179.37772 1544.216 -490.72056 0 453800 -490.72461 -490.72461 -214.25368 -19.946372 -385.47548 -237.33917 -490.72461 0 453900 -490.72513 -490.72513 1.7899278 1.292305 2.2566703 1.8208082 -490.72513 0 454000 -490.72513 -490.72513 0.77538412 0.46098135 1.5393329 0.32583815 -490.72513 0 454100 -490.72513 -490.72513 -0.065621577 0.11870348 0.032378614 -0.34794683 -490.72513 0 454200 -490.72513 -490.72513 0.0032571387 0.00074657961 -0.0012223491 0.010247186 -490.72513 0 454300 -490.72513 -490.72513 0.00031342801 0.0011778283 -0.00032984754 9.2303309e-05 -490.72513 0 454400 -490.72513 -490.72513 1.3619014e-06 8.4221407e-06 1.8354743e-05 -2.269118e-05 -490.72513 0 454500 -490.72513 -490.72513 3.9397612e-08 4.9824313e-08 7.2606403e-08 -4.2378803e-09 -490.72513 0 454600 -490.72513 -490.72513 9.8732599e-09 9.8750802e-08 -7.7751277e-08 8.6202549e-09 -490.72513 0 454700 -490.72513 -490.72513 5.1526741e-10 1.1506823e-08 -6.2205233e-09 -3.7404972e-09 -490.72513 0 Loop time of 31.5351 on 1 procs for 925 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.720564682 -490.725131043 -490.725131043 Force two-norm initial, final = 1.43334 1.18091e-11 Force max component initial, final = 1.22343 9.1207e-12 Final line search alpha, max atom move = 1 9.1207e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.834 | 28.834 | 28.834 | 0.0 | 91.43 Neigh | 0.70986 | 0.70986 | 0.70986 | 0.0 | 2.25 Comm | 0.34082 | 0.34082 | 0.34082 | 0.0 | 1.08 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.022541 | 0.022541 | 0.022541 | 0.0 | 0.07 Other | | 1.628 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454700 -490.59128 -490.59128 283.89021 -703.34491 160.81703 1394.1985 -490.59128 0 454800 -490.59495 -490.59495 5.511653 22.701188 2.5256649 -8.6918935 -490.59495 0 454900 -490.59496 -490.59496 0.95111979 1.2625869 0.48860836 1.1021641 -490.59496 0 455000 -490.59496 -490.59496 1.2244054 0.69395739 1.4036401 1.5756188 -490.59496 0 455100 -490.59496 -490.59496 -0.049045295 0.029448106 -0.36830496 0.19172097 -490.59496 0 455200 -490.59496 -490.59496 -0.001410555 0.001565917 0.0016017421 -0.0073993242 -490.59496 0 455262 -490.59496 -490.59496 -0.00010902779 6.3719061e-05 -0.00029082971 -9.9972731e-05 -490.59496 0 Loop time of 19.2719 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.591283225 -490.594963799 -490.594963799 Force two-norm initial, final = 1.29591 9.57648e-07 Force max component initial, final = 1.1048 2.30482e-07 Final line search alpha, max atom move = 1 2.30482e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.212 | 17.212 | 17.212 | 0.0 | 89.31 Neigh | 0.62005 | 0.62005 | 0.62005 | 0.0 | 3.22 Comm | 0.34604 | 0.34604 | 0.34604 | 0.0 | 1.80 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.01 Other | | 1.092 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455262 -490.48282 -490.48282 244.72503 -590.46146 140.02346 1184.6131 -490.48282 0 455300 -490.48524 -490.48524 -4.2778861 -55.016463 54.514968 -12.332163 -490.48524 0 455400 -490.48543 -490.48543 -8.4977297 -11.639348 -8.7719713 -5.08187 -490.48543 0 455500 -490.48543 -490.48543 0.025437916 -0.27462926 0.17956565 0.17137736 -490.48543 0 455600 -490.48543 -490.48543 -0.18301762 -0.086453602 -0.18197226 -0.28062701 -490.48543 0 455631 -490.48543 -490.48543 0.0053790231 -0.057858947 0.063594236 0.010401781 -490.48543 0 Loop time of 13.1891 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 = energy tolerance Energy initial, next-to-last, final = -490.482816073 -490.485427346 -490.485427346 Force two-norm initial, final = 1.09831 6.98999e-05 Force max component initial, final = 0.938899 5.04075e-05 Final line search alpha, max atom move = 1 5.04075e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.347 | 11.347 | 11.347 | 0.0 | 86.03 Neigh | 0.94809 | 0.94809 | 0.94809 | 0.0 | 7.19 Comm | 0.25225 | 0.25225 | 0.25225 | 0.0 | 1.91 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.01 Other | | 0.6405 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71126 ave 71126 max 71126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71126 Ave neighs/atom = 613.155 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455631 -490.39928 -490.39928 187.95884 -459.52353 108.49946 914.9006 -490.39928 0 455700 -490.40081 -490.40081 15.035448 3.8610776 17.790703 23.454564 -490.40081 0 455800 -490.40084 -490.40084 -1.6107399 -3.9731365 -2.2225655 1.3634823 -490.40084 0 455900 -490.40084 -490.40084 -1.0621783 -2.0696435 -1.7141623 0.5972711 -490.40084 0 456000 -490.40084 -490.40084 -0.29350049 -0.37778567 -0.202802 -0.29991379 -490.40084 0 456100 -490.40084 -490.40084 -8.5516215e-05 0.0080261581 -0.0070068998 -0.001275807 -490.40084 0 456200 -490.40084 -490.40084 -0.00048493472 -0.00056931779 -0.00042306024 -0.00046242614 -490.40084 0 456300 -490.40084 -490.40084 1.484304e-05 2.6216855e-05 1.1106284e-05 7.2059807e-06 -490.40084 0 456400 -490.40084 -490.40084 2.7055247e-07 -3.3406115e-06 7.5177801e-07 3.4004909e-06 -490.40084 0 456438 -490.40084 -490.40084 -1.4236653e-08 -1.9836801e-08 -1.3034429e-08 -9.8387285e-09 -490.40084 0 Loop time of 27.4986 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 = -490.399284081 -490.400840732 -490.400840732 Force two-norm initial, final = 0.849541 2.69533e-11 Force max component initial, final = 0.725251 1.5729e-11 Final line search alpha, max atom move = 1 1.5729e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.814 | 24.814 | 24.814 | 0.0 | 90.24 Neigh | 0.7587 | 0.7587 | 0.7587 | 0.0 | 2.76 Comm | 0.53165 | 0.53165 | 0.53165 | 0.0 | 1.93 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0019293 | 0.0019293 | 0.0019293 | 0.0 | 0.01 Other | | 1.391 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456438 -490.34341 -490.34341 131.74282 -302.50798 75.873099 621.86334 -490.34341 0 456500 -490.34411 -490.34411 -11.095823 -13.926598 -10.637543 -8.7233264 -490.34411 0 456600 -490.34413 -490.34413 -1.1429003 -1.7857613 -1.1955326 -0.44740709 -490.34413 0 456700 -490.34413 -490.34413 1.0479535 3.4464349 0.15900895 -0.46158323 -490.34413 0 456800 -490.34413 -490.34413 -0.10840456 -0.45989372 0.10918201 0.02549805 -490.34413 0 456900 -490.34413 -490.34413 -0.0028471144 -0.0039018467 -0.0020960625 -0.0025434339 -490.34413 0 457000 -490.34413 -490.34413 2.2776581e-05 2.0644424e-05 -7.3718729e-06 5.5057193e-05 -490.34413 0 457100 -490.34413 -490.34413 2.3235174e-07 -1.5957682e-07 1.0531032e-06 -1.9647117e-07 -490.34413 0 457200 -490.34413 -490.34413 -1.1747322e-08 6.2895878e-08 -1.3121392e-07 3.3076078e-08 -490.34413 0 457261 -490.34413 -490.34413 4.5021394e-09 1.3555041e-08 -2.8134188e-09 2.7647963e-09 -490.34413 0 Loop time of 27.7029 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.343413087 -490.344126387 -490.344126387 Force two-norm initial, final = 0.573972 1.60077e-11 Force max component initial, final = 0.493022 1.07485e-11 Final line search alpha, max atom move = 1 1.07485e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.44 | 25.44 | 25.44 | 0.0 | 91.83 Neigh | 0.4813 | 0.4813 | 0.4813 | 0.0 | 1.74 Comm | 0.47821 | 0.47821 | 0.47821 | 0.0 | 1.73 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 0.01 Other | | 1.301 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71098 ave 71098 max 71098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71098 Ave neighs/atom = 612.914 Neighbor list builds = 37 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457261 -490.31682 -490.31682 63.118537 -143.45607 34.94432 297.86736 -490.31682 0 457300 -490.31698 -490.31698 1.6864969 1.104347 0.86605162 3.089092 -490.31698 0 457400 -490.31699 -490.31699 -0.088570661 0.84015047 -1.9506256 0.8447632 -490.31699 0 457500 -490.31699 -490.31699 -0.29889625 -2.4529922 -0.06066176 1.6169652 -490.31699 0 457600 -490.31699 -490.31699 0.53591023 1.8576312 0.29150174 -0.54140225 -490.31699 0 457700 -490.31699 -490.31699 0.009223918 -0.18553278 -0.15934589 0.37255043 -490.31699 0 457800 -490.31699 -490.31699 -0.0014942902 -0.0015733755 -0.0011423061 -0.001767189 -490.31699 0 457900 -490.31699 -490.31699 -4.2673872e-06 -1.6085516e-05 6.3471048e-06 -3.0637507e-06 -490.31699 0 457960 -490.31699 -490.31699 -9.526419e-05 -9.0290981e-05 -0.00012110246 -7.4399128e-05 -490.31699 0 Loop time of 23.5073 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.316816951 -490.31699194 -490.31699194 Force two-norm initial, final = 0.275022 1.34101e-07 Force max component initial, final = 0.236175 9.60227e-08 Final line search alpha, max atom move = 1 9.60227e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.507 | 21.507 | 21.507 | 0.0 | 91.49 Neigh | 0.3735 | 0.3735 | 0.3735 | 0.0 | 1.59 Comm | 0.3909 | 0.3909 | 0.3909 | 0.0 | 1.66 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.01 Other | | 1.234 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 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 : 457960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457960 -490.32021 -490.32021 -5.8635987 18.212074 -2.8846296 -32.918241 -490.32021 0 458000 -490.32023 -490.32023 -0.63041735 -1.4418343 0.025142377 -0.47456015 -490.32023 0 458100 -490.32023 -490.32023 -1.0572681 1.3098742 -3.7298636 -0.75181476 -490.32023 0 458200 -490.32023 -490.32023 -0.19655483 -1.063325 0.67315122 -0.19949073 -490.32023 0 458300 -490.32023 -490.32023 -0.14340761 -0.37579421 0.23280215 -0.28723077 -490.32023 0 458400 -490.32023 -490.32023 -0.0078502608 0.025522286 -0.01731444 -0.031758628 -490.32023 0 458500 -490.32023 -490.32023 0.02724734 0.043135347 0.0079337408 0.030672933 -490.32023 0 458600 -490.32023 -490.32023 -0.00037571424 0.0037560162 -0.001956072 -0.002927087 -490.32023 0 458700 -490.32023 -490.32023 8.3057837e-06 5.5055891e-05 5.0337566e-05 -8.0476107e-05 -490.32023 0 458800 -490.32023 -490.32023 3.5010513e-08 2.7633181e-08 3.4155233e-08 4.3243125e-08 -490.32023 0 458858 -490.32023 -490.32023 2.435429e-08 -6.9006793e-09 1.0810463e-08 6.9153088e-08 -490.32023 0 Loop time of 29.6755 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.320212937 -490.320230374 -490.320230374 Force two-norm initial, final = 0.0389556 5.79818e-11 Force max component initial, final = 0.0261016 5.48331e-11 Final line search alpha, max atom move = 1 5.48331e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.652 | 27.652 | 27.652 | 0.0 | 93.18 Neigh | 0.092958 | 0.092958 | 0.092958 | 0.0 | 0.31 Comm | 0.5015 | 0.5015 | 0.5015 | 0.0 | 1.69 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.00 Modify | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.08 Other | | 1.406 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458858 -490.35347 -490.35347 -69.328408 183.34149 -38.184551 -353.14217 -490.35347 0 458900 -490.35371 -490.35371 6.2709211 -33.75756 -1.062496 53.632819 -490.35371 0 459000 -490.35372 -490.35372 -0.55920239 -0.62471517 -0.37722 -0.675672 -490.35372 0 459100 -490.35372 -490.35372 -0.705609 -1.1693392 0.18084834 -1.1283362 -490.35372 0 459200 -490.35372 -490.35372 -0.13849087 -0.19218491 -0.026233486 -0.1970542 -490.35372 0 459300 -490.35372 -490.35372 -0.0046362491 -0.0068793255 -0.0040011321 -0.0030282896 -490.35372 0 459400 -490.35372 -490.35372 -0.0001914951 0.00022632388 0.0011210651 -0.0019218742 -490.35372 0 459500 -490.35372 -490.35372 -3.7058542e-06 -2.741413e-06 -4.4386057e-06 -3.937544e-06 -490.35372 0 459563 -490.35372 -490.35372 -6.6143399e-09 -7.1748832e-08 7.2178405e-08 -2.0272593e-08 -490.35372 0 Loop time of 23.6251 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 = energy tolerance Energy initial, next-to-last, final = -490.353468615 -490.353719874 -490.353719874 Force two-norm initial, final = 0.330486 7.9208e-10 Force max component initial, final = 0.280013 1.67269e-10 Final line search alpha, max atom move = 1 1.67269e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.637 | 21.637 | 21.637 | 0.0 | 91.59 Neigh | 0.35092 | 0.35092 | 0.35092 | 0.0 | 1.49 Comm | 0.46501 | 0.46501 | 0.46501 | 0.0 | 1.97 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.022401 | 0.022401 | 0.022401 | 0.0 | 0.09 Other | | 1.149 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 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 : 459563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459563 -490.41567 -490.41567 -136.73133 333.18403 -77.000667 -666.37736 -490.41567 0 459600 -490.41647 -490.41647 14.377599 43.069661 -8.8667285 8.9298648 -490.41647 0 459700 -490.41652 -490.41652 2.1844644 3.1347798 2.7194051 0.69920843 -490.41652 0 459800 -490.41652 -490.41652 -0.22763526 -0.42305438 -0.22709444 -0.032756974 -490.41652 0 459900 -490.41652 -490.41652 -0.0062001313 -0.026369872 -0.0036052163 0.011374695 -490.41652 0 460000 -490.41652 -490.41652 8.1839385e-05 0.00011721394 0.00023124244 -0.00010293823 -490.41652 0 460100 -490.41652 -490.41652 -1.4739822e-08 -5.094538e-07 6.0592308e-07 -1.4068875e-07 -490.41652 0 460121 -490.41652 -490.41652 2.073186e-08 -5.7602709e-07 6.9463966e-07 -5.6416987e-08 -490.41652 0 Loop time of 18.887 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 = -490.415673411 -490.416521424 -490.416521424 Force two-norm initial, final = 0.617902 7.82713e-10 Force max component initial, final = 0.528356 5.50737e-10 Final line search alpha, max atom move = 1 5.50737e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.263 | 17.263 | 17.263 | 0.0 | 91.40 Neigh | 0.42667 | 0.42667 | 0.42667 | 0.0 | 2.26 Comm | 0.32427 | 0.32427 | 0.32427 | 0.0 | 1.72 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.017829 | 0.017829 | 0.017829 | 0.0 | 0.09 Other | | 0.8552 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71114 ave 71114 max 71114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71114 Ave neighs/atom = 613.052 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 : 460121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460121 -490.5049 -490.5049 -191.69232 475.07182 -109.71063 -940.43815 -490.5049 0 460200 -490.50657 -490.50657 -7.5766154 -29.532127 -28.242161 35.044441 -490.50657 0 460300 -490.50661 -490.50661 3.0950837 -4.693779 4.8913928 9.0876374 -490.50661 0 460400 -490.50662 -490.50662 -1.437474 2.8729465 -2.4171825 -4.7681862 -490.50662 0 460500 -490.50662 -490.50662 -0.030208908 0.83102359 -0.72110875 -0.20054156 -490.50662 0 460600 -490.50662 -490.50662 -0.0091056421 0.0025131438 -0.0054274995 -0.024402571 -490.50662 0 460700 -490.50662 -490.50662 -0.0034457847 -0.0050879288 -0.0027641079 -0.0024853175 -490.50662 0 460800 -490.50662 -490.50662 -0.0001079726 -0.00056434819 0.00017201904 6.8411349e-05 -490.50662 0 460900 -490.50662 -490.50662 1.682366e-08 3.0605161e-08 1.8825889e-08 1.0399314e-09 -490.50662 0 461000 -490.50662 -490.50662 2.0026817e-08 3.3609173e-08 2.8812e-08 -2.3407239e-09 -490.50662 0 461023 -490.50662 -490.50662 -4.9131612e-09 -5.4186326e-09 -2.5896054e-09 -6.7312455e-09 -490.50662 0 Loop time of 31.5996 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 = -490.504901233 -490.506619269 -490.506619269 Force two-norm initial, final = 0.873983 8.61684e-12 Force max component initial, final = 0.74558 5.33694e-12 Final line search alpha, max atom move = 1 5.33694e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.59 | 27.59 | 27.59 | 0.0 | 87.31 Neigh | 1.5882 | 1.5882 | 1.5882 | 0.0 | 5.03 Comm | 0.58287 | 0.58287 | 0.58287 | 0.0 | 1.84 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.063596 | 0.063596 | 0.063596 | 0.0 | 0.20 Other | | 1.774 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461023 -490.61813 -490.61813 -242.33085 594.15469 -138.78528 -1182.3619 -490.61813 0 461100 -490.62082 -490.62082 -15.360466 -2.5363825 -12.015289 -31.529727 -490.62082 0 461200 -490.62087 -490.62087 4.399037 2.8077681 1.5726124 8.8167306 -490.62087 0 461300 -490.62087 -490.62087 -0.77376055 -0.10186261 -2.1023011 -0.11711795 -490.62087 0 461400 -490.62087 -490.62087 -0.023382081 -0.083482233 0.15379121 -0.14045522 -490.62087 0 461452 -490.62087 -490.62087 -0.20962039 -0.189117 -0.18017136 -0.2595728 -490.62087 0 Loop time of 15.0303 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.618127716 -490.62087227 -490.62087227 Force two-norm initial, final = 1.09764 0.00029308 Force max component initial, final = 0.937249 0.000205782 Final line search alpha, max atom move = 1 0.000205782 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.247 | 13.247 | 13.247 | 0.0 | 88.14 Neigh | 0.67429 | 0.67429 | 0.67429 | 0.0 | 4.49 Comm | 0.24595 | 0.24595 | 0.24595 | 0.0 | 1.64 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.14 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.01 Other | | 0.8409 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461452 -490.75087 -490.75087 -283.24082 679.58463 -161.25912 -1368.048 -490.75087 0 461500 -490.75444 -490.75444 138.39807 192.23795 15.245564 207.71071 -490.75444 0 461600 -490.75461 -490.75461 12.068146 -2.3399389 16.546176 21.9982 -490.75461 0 461700 -490.75462 -490.75462 1.1881545 -2.6491209 3.7505452 2.4630393 -490.75462 0 461800 -490.75462 -490.75462 0.038995193 -0.076358312 0.10433351 0.089010375 -490.75462 0 461900 -490.75462 -490.75462 -0.001561305 -0.0020120178 -0.0013773396 -0.0012945578 -490.75462 0 462000 -490.75462 -490.75462 -1.3335543e-06 2.6256997e-06 6.7476005e-06 -1.3373963e-05 -490.75462 0 462100 -490.75462 -490.75462 -1.4900313e-07 -2.3274382e-07 -2.361647e-07 2.1899128e-08 -490.75462 0 462200 -490.75462 -490.75462 -2.8858177e-08 -1.2404369e-08 -6.5195019e-08 -8.975144e-09 -490.75462 0 462288 -490.75462 -490.75462 -8.4570228e-09 -6.4518409e-09 5.6390201e-09 -2.4558247e-08 -490.75462 0 Loop time of 28.9151 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.750867729 -490.754616852 -490.754616852 Force two-norm initial, final = 1.26764 2.32743e-11 Force max component initial, final = 1.08426 1.94662e-11 Final line search alpha, max atom move = 1 1.94662e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.738 | 25.738 | 25.738 | 0.0 | 89.01 Neigh | 1.235 | 1.235 | 1.235 | 0.0 | 4.27 Comm | 0.59968 | 0.59968 | 0.59968 | 0.0 | 2.07 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0022354 | 0.0022354 | 0.0022354 | 0.0 | 0.01 Other | | 1.339 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462288 -490.89692 -490.89692 -307.15141 730.58078 -171.11319 -1480.9218 -490.89692 0 462300 -490.90046 -490.90046 -158.27133 -153.33953 -54.231367 -267.2431 -490.90046 0 462400 -490.9014 -490.9014 -63.801974 -70.713693 -89.779973 -30.912257 -490.9014 0 462500 -490.90143 -490.90143 -2.2875981 1.9432783 -2.7225212 -6.0835515 -490.90143 0 462600 -490.90143 -490.90143 0.18526109 1.5842923 2.4466925 -3.4752015 -490.90143 0 462700 -490.90143 -490.90143 -0.55905353 -0.8913615 -0.24258571 -0.5432134 -490.90143 0 462800 -490.90143 -490.90143 -0.0097408525 -0.15113059 0.016167186 0.10574085 -490.90143 0 462900 -490.90143 -490.90143 -0.016199418 -0.053202145 -0.016919591 0.021523481 -490.90143 0 463000 -490.90143 -490.90143 -0.0016822957 -0.0014415106 -0.0013380727 -0.0022673036 -490.90143 0 463100 -490.90143 -490.90143 7.8494347e-05 6.6256616e-05 8.1511235e-05 8.7715189e-05 -490.90143 0 463200 -490.90143 -490.90143 1.5708572e-08 2.0915651e-08 4.1805223e-08 -1.5595158e-08 -490.90143 0 463300 -490.90143 -490.90143 -3.0709384e-08 -5.0803147e-08 -1.1555282e-08 -2.9769722e-08 -490.90143 0 463341 -490.90143 -490.90143 4.2231807e-09 1.1035479e-09 7.4706325e-10 1.0818931e-08 -490.90143 0 Loop time of 36.5795 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.896919744 -490.901431374 -490.901431374 Force two-norm initial, final = 1.37085 1.36096e-11 Force max component initial, final = 1.17348 8.57418e-12 Final line search alpha, max atom move = 1 8.57418e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.408 | 32.408 | 32.408 | 0.0 | 88.60 Neigh | 1.6791 | 1.6791 | 1.6791 | 0.0 | 4.59 Comm | 0.75824 | 0.75824 | 0.75824 | 0.0 | 2.07 Output | 0.037343 | 0.037343 | 0.037343 | 0.0 | 0.10 Modify | 0.0028608 | 0.0028608 | 0.0028608 | 0.0 | 0.01 Other | | 1.694 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463341 -491.04815 -491.04815 -310.95806 749.38086 -175.46669 -1506.7884 -491.04815 0 463400 -491.05276 -491.05276 28.565447 33.752445 4.4591695 47.484728 -491.05276 0 463500 -491.05294 -491.05294 -3.6140498 -4.2994623 -2.6397093 -3.9029779 -491.05294 0 463600 -491.05294 -491.05294 -0.51926746 -1.8319804 0.35339964 -0.079221592 -491.05294 0 463700 -491.05294 -491.05294 1.2139984 0.98955882 0.089346535 2.5630897 -491.05294 0 463800 -491.05294 -491.05294 -0.27336014 -0.30204998 -0.18830617 -0.32972428 -491.05294 0 463900 -491.05294 -491.05294 -0.011810889 0.061218411 -0.033152097 -0.06349898 -491.05294 0 464000 -491.05294 -491.05294 0.0017298746 0.0025527478 0.0025295815 0.00010729445 -491.05294 0 464096 -491.05294 -491.05294 -0.00052915506 -0.00053570555 -0.00050580228 -0.00054595734 -491.05294 0 Loop time of 25.8777 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.048149218 -491.052943428 -491.052943428 Force two-norm initial, final = 1.39771 1.05702e-06 Force max component initial, final = 1.19373 4.32596e-07 Final line search alpha, max atom move = 1 4.32596e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.216 | 23.216 | 23.216 | 0.0 | 89.71 Neigh | 0.97012 | 0.97012 | 0.97012 | 0.0 | 3.75 Comm | 0.54691 | 0.54691 | 0.54691 | 0.0 | 2.11 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.022343 | 0.022343 | 0.022343 | 0.0 | 0.09 Other | | 1.122 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 464096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464096 -491.19437 -491.19437 -300.44978 707.89425 -164.18486 -1445.0587 -491.19437 0 464100 -491.19711 -491.19711 661.77674 946.0236 507.95956 531.34707 -491.19711 0 464200 -491.19882 -491.19882 8.0540967 5.3356246 2.6386919 16.187974 -491.19882 0 464300 -491.19885 -491.19885 -6.6100771 -4.1751346 -8.7730566 -6.8820402 -491.19885 0 464400 -491.19885 -491.19885 1.6465239 1.8509132 2.3716495 0.71700884 -491.19885 0 464500 -491.19885 -491.19885 -0.0968463 -0.13615223 -0.092868986 -0.06151768 -491.19885 0 464600 -491.19885 -491.19885 -0.0043379971 -0.028952048 -0.018217721 0.034155778 -491.19885 0 464700 -491.19885 -491.19885 0.0029930486 0.0017219671 0.016597864 -0.0093406852 -491.19885 0 464740 -491.19885 -491.19885 -0.0019568464 -0.004710862 -0.01021333 0.0090536534 -491.19885 0 Loop time of 22.3526 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.194372494 -491.198849397 -491.198849397 Force two-norm initial, final = 1.33649 1.19335e-05 Force max component initial, final = 1.14459 8.0891e-06 Final line search alpha, max atom move = 1 8.0891e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.708 | 19.708 | 19.708 | 0.0 | 88.17 Neigh | 1.0547 | 1.0547 | 1.0547 | 0.0 | 4.72 Comm | 0.46654 | 0.46654 | 0.46654 | 0.0 | 2.09 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.022304 | 0.022304 | 0.022304 | 0.0 | 0.10 Other | | 1.101 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 81 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 : 464740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464740 -491.32384 -491.32384 -262.31265 614.96877 -142.47583 -1259.4309 -491.32384 0 464800 -491.32716 -491.32716 -5.988758 -59.428123 -4.9539941 46.415843 -491.32716 0 464900 -491.32734 -491.32734 9.886991 18.276207 16.160915 -4.7761493 -491.32734 0 465000 -491.32734 -491.32734 -1.189185 -0.036652364 -2.1228379 -1.4080647 -491.32734 0 465100 -491.32734 -491.32734 -0.087446166 -1.3865754 1.9041717 -0.77993474 -491.32734 0 465200 -491.32734 -491.32734 -0.0063903512 -0.14266075 -0.074183349 0.19767304 -491.32734 0 465271 -491.32734 -491.32734 -0.12617831 -0.11059789 -0.15779626 -0.11014078 -491.32734 0 Loop time of 18.327 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.323844862 -491.327338297 -491.327338297 Force two-norm initial, final = 1.16499 0.000211436 Force max component initial, final = 0.997363 0.000124955 Final line search alpha, max atom move = 1 0.000124955 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.565 | 16.565 | 16.565 | 0.0 | 90.39 Neigh | 0.60351 | 0.60351 | 0.60351 | 0.0 | 3.29 Comm | 0.3737 | 0.3737 | 0.3737 | 0.0 | 2.04 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.01 Other | | 0.783 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 465271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465271 -491.42422 -491.42422 -199.58393 467.79507 -102.16694 -964.37993 -491.42422 0 465300 -491.42609 -491.42609 -12.329586 -6.467293 -4.7237914 -25.797673 -491.42609 0 465400 -491.42632 -491.42632 -9.7338383 4.698533 -14.140587 -19.759461 -491.42632 0 465500 -491.42632 -491.42632 1.29702 0.93635844 0.52294602 2.4317555 -491.42632 0 465600 -491.42632 -491.42632 0.39533899 0.51376905 0.74654356 -0.074295638 -491.42632 0 465700 -491.42632 -491.42632 0.25312289 0.84452813 -1.0209334 0.93577397 -491.42632 0 465800 -491.42632 -491.42632 -0.0017471861 0.00078226409 -0.033424608 0.027400786 -491.42632 0 465900 -491.42632 -491.42632 -0.0004610885 -0.0006844265 0.0055031625 -0.0062020015 -491.42632 0 466000 -491.42632 -491.42632 -0.00026374829 -0.00035722768 -0.00028958678 -0.00014443041 -491.42632 0 466100 -491.42632 -491.42632 -2.1844592e-08 1.90217e-08 -1.5230009e-07 6.7744611e-08 -491.42632 0 466200 -491.42632 -491.42632 -1.0717811e-09 5.5658384e-09 1.5446388e-09 -1.0325821e-08 -491.42632 0 466202 -491.42632 -491.42632 -1.8825053e-08 -5.808156e-08 -1.6193486e-08 1.7799888e-08 -491.42632 0 Loop time of 31.6431 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 = -491.424222257 -491.426323292 -491.426323292 Force two-norm initial, final = 0.891316 5.08169e-11 Force max component initial, final = 0.763581 4.59725e-11 Final line search alpha, max atom move = 1 4.59725e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.718 | 28.718 | 28.718 | 0.0 | 90.76 Neigh | 0.79626 | 0.79626 | 0.79626 | 0.0 | 2.52 Comm | 0.6456 | 0.6456 | 0.6456 | 0.0 | 2.04 Output | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.00 Modify | 0.0025373 | 0.0025373 | 0.0025373 | 0.0 | 0.01 Other | | 1.48 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466202 -491.48459 -491.48459 -120.71721 263.3233 -49.727924 -575.74701 -491.48459 0 466300 -491.48536 -491.48536 -11.125001 -16.282012 -3.3433213 -13.749671 -491.48536 0 466400 -491.48536 -491.48536 -0.80632879 -2.819921 2.0530335 -1.6520989 -491.48536 0 466500 -491.48536 -491.48536 0.68144349 1.6452274 0.64761278 -0.24850967 -491.48536 0 466600 -491.48536 -491.48536 -0.40088391 -0.48977659 -0.45328853 -0.25958662 -491.48536 0 466700 -491.48536 -491.48536 -0.0017721366 -0.0027037239 0.00080684082 -0.0034195267 -491.48536 0 466800 -491.48536 -491.48536 -0.00017401774 -0.00037874936 -2.398697e-05 -0.0001193169 -491.48536 0 466900 -491.48536 -491.48536 -2.4537717e-07 -1.6715061e-06 6.0888305e-07 3.2649153e-07 -491.48536 0 467000 -491.48536 -491.48536 -2.4344809e-09 -6.3805744e-09 8.8751863e-09 -9.7980546e-09 -491.48536 0 467029 -491.48536 -491.48536 1.5663636e-08 -9.2991372e-10 2.2392464e-08 2.5528358e-08 -491.48536 0 Loop time of 27.7282 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.484589347 -491.485364612 -491.485364612 Force two-norm initial, final = 0.527204 3.46661e-11 Force max component initial, final = 0.455811 2.02121e-11 Final line search alpha, max atom move = 1 2.02121e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.384 | 25.384 | 25.384 | 0.0 | 91.54 Neigh | 0.41608 | 0.41608 | 0.41608 | 0.0 | 1.50 Comm | 0.41825 | 0.41825 | 0.41825 | 0.0 | 1.51 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0022435 | 0.0022435 | 0.0022435 | 0.0 | 0.01 Other | | 1.507 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467029 -491.49775 -491.49775 -26.387509 30.564372 12.877066 -122.60397 -491.49775 0 467100 -491.49781 -491.49781 -2.1769779 -12.895738 11.079328 -4.7145232 -491.49781 0 467200 -491.49782 -491.49782 -0.41622014 1.1107037 -0.8964048 -1.4629594 -491.49782 0 467300 -491.49782 -491.49782 -0.14421755 0.10402942 -0.03881715 -0.49786493 -491.49782 0 467400 -491.49782 -491.49782 -0.0042339058 -0.0054754947 -0.0029115692 -0.0043146536 -491.49782 0 467500 -491.49782 -491.49782 3.9795997e-07 5.5325434e-07 2.6123476e-07 3.793908e-07 -491.49782 0 467600 -491.49782 -491.49782 -1.9401506e-08 -4.0917838e-08 1.5795045e-08 -3.3081723e-08 -491.49782 0 467700 -491.49782 -491.49782 8.5279894e-09 1.0878866e-08 6.6954326e-09 8.0096696e-09 -491.49782 0 467723 -491.49782 -491.49782 1.1977936e-09 1.0405059e-08 -1.5020006e-08 8.2083277e-09 -491.49782 0 Loop time of 23.0831 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.497746973 -491.497818096 -491.497818096 Force two-norm initial, final = 0.11176 1.60036e-11 Force max component initial, final = 0.097057 1.18901e-11 Final line search alpha, max atom move = 1 1.18901e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.302 | 21.302 | 21.302 | 0.0 | 92.28 Neigh | 0.19632 | 0.19632 | 0.19632 | 0.0 | 0.85 Comm | 0.45828 | 0.45828 | 0.45828 | 0.0 | 1.99 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.022334 | 0.022334 | 0.022334 | 0.0 | 0.10 Other | | 1.104 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467723 -491.4622 -491.4622 71.831992 -209.76794 75.640414 349.6235 -491.4622 0 467800 -491.4625 -491.4625 -4.8695428 12.609206 -16.96752 -10.250314 -491.4625 0 467900 -491.46251 -491.46251 -0.35970148 3.0216467 -2.8703765 -1.2303746 -491.46251 0 468000 -491.46251 -491.46251 0.14815371 -0.22713563 0.10296811 0.56862864 -491.46251 0 468100 -491.46251 -491.46251 -0.026442765 0.0023475875 -0.073367126 -0.0083087567 -491.46251 0 468200 -491.46251 -491.46251 -0.023417317 -0.018205718 -0.029569075 -0.022477159 -491.46251 0 468300 -491.46251 -491.46251 -0.0050695769 0.032184505 -0.0079608304 -0.039432406 -491.46251 0 468400 -491.46251 -491.46251 -0.00023105568 -0.00071309829 -0.0003758906 0.00039582186 -491.46251 0 468500 -491.46251 -491.46251 1.9005168e-08 9.9380215e-08 -5.7677261e-08 1.5312551e-08 -491.46251 0 468600 -491.46251 -491.46251 -2.0869335e-08 -2.991757e-08 4.2862171e-09 -3.6976651e-08 -491.46251 0 468700 -491.46251 -491.46251 9.1252212e-09 3.485318e-08 -9.0334854e-09 1.5559688e-09 -491.46251 0 468723 -491.46251 -491.46251 4.4556286e-09 -1.9007765e-09 1.0686191e-08 4.5814714e-09 -491.46251 0 Loop time of 33.3122 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.46219509 -491.462508532 -491.462508532 Force two-norm initial, final = 0.343624 1.33923e-11 Force max component initial, final = 0.276768 8.45935e-12 Final line search alpha, max atom move = 1 8.45935e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.569 | 30.569 | 30.569 | 0.0 | 91.77 Neigh | 0.41871 | 0.41871 | 0.41871 | 0.0 | 1.26 Comm | 0.77843 | 0.77843 | 0.77843 | 0.0 | 2.34 Output | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.00 Modify | 0.0026753 | 0.0026753 | 0.0026753 | 0.0 | 0.01 Other | | 1.542 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 468723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468723 -491.38256 -491.38256 164.87441 -429.09649 134.19644 789.52327 -491.38256 0 468800 -491.38394 -491.38394 -18.632415 6.7260329 -52.386944 -10.236334 -491.38394 0 468900 -491.38395 -491.38395 -3.8600808 -4.1274594 1.2139792 -8.6667622 -491.38395 0 469000 -491.38395 -491.38395 0.49194816 2.2734926 0.66142456 -1.4590726 -491.38395 0 469100 -491.38395 -491.38395 9.9894916e-05 0.00078211623 -0.0014502689 0.00096783741 -491.38395 0 469200 -491.38395 -491.38395 0.00021906761 0.00024378162 0.00018692469 0.00022649652 -491.38395 0 469300 -491.38395 -491.38395 -2.9988764e-08 2.351751e-09 -9.2986256e-10 -9.138818e-08 -491.38395 0 469389 -491.38395 -491.38395 1.2371091e-08 3.7206082e-09 1.7920624e-08 1.5472041e-08 -491.38395 0 Loop time of 22.484 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.382558926 -491.383947391 -491.383947391 Force two-norm initial, final = 0.750925 2.11269e-11 Force max component initial, final = 0.625027 1.4187e-11 Final line search alpha, max atom move = 1 1.4187e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.542 | 20.542 | 20.542 | 0.0 | 91.36 Neigh | 0.35537 | 0.35537 | 0.35537 | 0.0 | 1.58 Comm | 0.3896 | 0.3896 | 0.3896 | 0.0 | 1.73 Output | 0.020807 | 0.020807 | 0.020807 | 0.0 | 0.09 Modify | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 0.01 Other | | 1.174 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 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 : 469389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469389 -491.26846 -491.26846 237.17503 -614.23416 179.09065 1146.6686 -491.26846 0 469400 -491.27062 -491.27062 -34.821962 -84.956262 11.343714 -30.85334 -491.27062 0 469500 -491.27126 -491.27126 2.239835 1.8941044 -3.4225848 8.2479854 -491.27126 0 469600 -491.27127 -491.27127 -1.4344333 -1.3794286 -1.6701443 -1.253727 -491.27127 0 469700 -491.27127 -491.27127 0.12771016 0.59485747 0.2509162 -0.46264319 -491.27127 0 469800 -491.27127 -491.27127 -0.0039548034 -0.064276197 0.013504979 0.038906808 -491.27127 0 469900 -491.27127 -491.27127 0.0017840876 0.0014880419 0.0011272531 0.002736968 -491.27127 0 470000 -491.27127 -491.27127 0.00032612235 -0.00079281385 0.0013260371 0.00044514379 -491.27127 0 470100 -491.27127 -491.27127 6.3362209e-08 1.7026831e-07 1.0685933e-07 -8.704101e-08 -491.27127 0 470200 -491.27127 -491.27127 -1.8450748e-08 -3.6504525e-09 -3.1710404e-08 -1.9991387e-08 -491.27127 0 470220 -491.27127 -491.27127 3.4141882e-09 5.4150888e-09 -3.6579009e-09 8.4853765e-09 -491.27127 0 Loop time of 27.9435 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 = -491.268455253 -491.271267672 -491.271267672 Force two-norm initial, final = 1.08476 1.11739e-11 Force max component initial, final = 0.90785 6.71714e-12 Final line search alpha, max atom move = 1 6.71714e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.65 | 25.65 | 25.65 | 0.0 | 91.79 Neigh | 0.44447 | 0.44447 | 0.44447 | 0.0 | 1.59 Comm | 0.61933 | 0.61933 | 0.61933 | 0.0 | 2.22 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.002171 | 0.002171 | 0.002171 | 0.0 | 0.01 Other | | 1.227 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470220 -491.13206 -491.13206 287.00383 -738.01388 206.47013 1392.5552 -491.13206 0 470300 -491.13604 -491.13604 -0.8346029 31.802133 0.88484929 -35.190791 -491.13604 0 470400 -491.13608 -491.13608 5.6278532 5.7781621 3.4413954 7.6640019 -491.13608 0 470500 -491.13609 -491.13609 0.1745788 0.21037183 -0.066488377 0.37985294 -491.13609 0 470600 -491.13609 -491.13609 -0.01753528 0.092362017 -0.15812249 0.013154632 -491.13609 0 470700 -491.13609 -491.13609 0.078992999 0.28841343 0.0124622 -0.063896631 -491.13609 0 470800 -491.13609 -491.13609 0.0040477213 0.0077330735 0.0017643328 0.0026457576 -491.13609 0 470900 -491.13609 -491.13609 2.2565509e-05 -3.163592e-05 -0.0001432387 0.00024257115 -491.13609 0 471000 -491.13609 -491.13609 -3.935529e-08 -5.3892898e-08 -3.042472e-08 -3.3748252e-08 -491.13609 0 471099 -491.13609 -491.13609 -1.8550518e-08 -9.771375e-09 -3.1597048e-08 -1.428313e-08 -491.13609 0 Loop time of 29.9675 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 = -491.132059243 -491.136085263 -491.136085263 Force two-norm initial, final = 1.31281 3.20034e-11 Force max component initial, final = 1.10268 2.50209e-11 Final line search alpha, max atom move = 1 2.50209e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.992 | 26.992 | 26.992 | 0.0 | 90.07 Neigh | 0.80272 | 0.80272 | 0.80272 | 0.0 | 2.68 Comm | 0.69898 | 0.69898 | 0.69898 | 0.0 | 2.33 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.0024295 | 0.0024295 | 0.0024295 | 0.0 | 0.01 Other | | 1.47 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471099 -491.05105 -491.05105 176.27655 -11.161974 -313.98109 853.97273 -491.05105 0 471100 -491.05116 -491.05116 -133.38476 -83.674254 -148.85684 -167.62318 -491.05116 0 471200 -491.05252 -491.05252 -22.005037 -14.525327 -28.958346 -22.53144 -491.05252 0 471300 -491.05253 -491.05253 -1.1287744 -2.2499439 -3.3197382 2.1833589 -491.05253 0 471400 -491.05253 -491.05253 -0.17077278 0.40379173 -1.0467802 0.13067016 -491.05253 0 471500 -491.05253 -491.05253 -0.091991039 -0.057746143 -0.15392347 -0.0643035 -491.05253 0 471600 -491.05253 -491.05253 4.3390904e-05 -0.0011526684 -0.00041763198 0.0017004731 -491.05253 0 471700 -491.05253 -491.05253 4.7808086e-05 4.2195155e-05 5.7222992e-05 4.4006112e-05 -491.05253 0 471800 -491.05253 -491.05253 -9.0389385e-10 -1.1810774e-07 4.6278576e-08 6.9117483e-08 -491.05253 0 471900 -491.05253 -491.05253 -1.9773463e-08 -2.8774353e-08 -4.5613181e-08 1.5067143e-08 -491.05253 0 472000 -491.05253 -491.05253 -5.7281627e-09 -1.1433819e-08 3.3724838e-09 -9.1231527e-09 -491.05253 0 472027 -491.05253 -491.05253 1.2085217e-09 -1.4846544e-09 -1.7909713e-09 6.9011908e-09 -491.05253 0 Loop time of 31.298 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.051052988 -491.052529697 -491.052529697 Force two-norm initial, final = 0.755712 6.28822e-12 Force max component initial, final = 0.676328 5.46509e-12 Final line search alpha, max atom move = 1 5.46509e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.454 | 28.454 | 28.454 | 0.0 | 90.91 Neigh | 0.55307 | 0.55307 | 0.55307 | 0.0 | 1.77 Comm | 0.94431 | 0.94431 | 0.94431 | 0.0 | 3.02 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.0025165 | 0.0025165 | 0.0025165 | 0.0 | 0.01 Other | | 1.343 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 472027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472027 -490.89063 -490.89063 336.90104 -783.69608 147.95718 1646.442 -490.89063 0 472100 -490.89593 -490.89593 53.369881 -19.52386 61.030446 118.60306 -490.89593 0 472200 -490.89598 -490.89598 -0.2182969 -0.58758136 0.094056413 -0.16136575 -490.89598 0 472300 -490.89598 -490.89598 -0.78486271 -0.94568756 -0.41595162 -0.99294896 -490.89598 0 472400 -490.89598 -490.89598 -0.0069824395 0.022204341 0.051192797 -0.094344457 -490.89598 0 472500 -490.89598 -490.89598 0.0020462221 0.0067157279 -0.0030108249 0.0024337633 -490.89598 0 472600 -490.89598 -490.89598 -1.8462839e-05 -7.8778569e-05 2.9818002e-05 -6.4279492e-06 -490.89598 0 472700 -490.89598 -490.89598 2.3278642e-07 3.8158077e-07 4.0782749e-07 -9.1049007e-08 -490.89598 0 472729 -490.89598 -490.89598 -7.5239284e-09 3.7119116e-09 6.9419632e-09 -3.322566e-08 -490.89598 0 Loop time of 23.917 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.890631785 -490.895978013 -490.895978013 Force two-norm initial, final = 1.51325 4.32455e-11 Force max component initial, final = 1.30409 2.63125e-11 Final line search alpha, max atom move = 1 2.63125e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.951 | 21.951 | 21.951 | 0.0 | 91.78 Neigh | 0.50578 | 0.50578 | 0.50578 | 0.0 | 2.11 Comm | 0.45643 | 0.45643 | 0.45643 | 0.0 | 1.91 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 0.01 Other | | 1.001 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472729 -490.73769 -490.73769 335.56286 -780.74384 154.48192 1632.9505 -490.73769 0 472800 -490.74271 -490.74271 13.275471 -17.626287 -6.3245941 63.777294 -490.74271 0 472900 -490.74281 -490.74281 1.7644894 -14.861394 7.5002643 12.654598 -490.74281 0 473000 -490.74281 -490.74281 -0.36967525 -0.69665828 -0.13554246 -0.276825 -490.74281 0 473100 -490.74281 -490.74281 0.015249595 -0.058198817 0.072496023 0.031451578 -490.74281 0 473200 -490.74281 -490.74281 3.7845285e-07 -2.7153878e-06 -3.879687e-06 7.7304332e-06 -490.74281 0 473300 -490.74281 -490.74281 5.5626206e-08 1.514801e-07 -1.2622648e-08 2.8021167e-08 -490.74281 0 473400 -490.74281 -490.74281 -2.592294e-09 -5.0330052e-09 4.2008598e-10 -3.1639628e-09 -490.74281 0 473500 -490.74281 -490.74281 4.4439093e-09 9.3594225e-09 1.4392177e-09 2.5330878e-09 -490.74281 0 473600 -490.74281 -490.74281 2.3549055e-09 1.6499598e-09 7.5106755e-09 -2.0959189e-09 -490.74281 0 473680 -490.74281 -490.74281 8.4449219e-10 1.9687627e-09 -4.8152946e-10 1.0462434e-09 -490.74281 0 Loop time of 32.654 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 = -490.737691424 -490.74280779 -490.74280779 Force two-norm initial, final = 1.50146 3.09227e-12 Force max component initial, final = 1.29368 1.56048e-12 Final line search alpha, max atom move = 1 1.56048e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.588 | 29.588 | 29.588 | 0.0 | 90.61 Neigh | 1.0957 | 1.0957 | 1.0957 | 0.0 | 3.36 Comm | 0.65711 | 0.65711 | 0.65711 | 0.0 | 2.01 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.002516 | 0.002516 | 0.002516 | 0.0 | 0.01 Other | | 1.311 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473680 -490.59736 -490.59736 311.31842 -730.98463 145.8572 1519.0827 -490.59736 0 473700 -490.6012 -490.6012 22.243499 38.02168 41.912478 -13.203661 -490.6012 0 473800 -490.60169 -490.60169 -3.8416215 -1.4578737 -7.1848711 -2.8821195 -490.60169 0 473900 -490.60169 -490.60169 -1.2214676 -0.88672547 0.92780788 -3.7054852 -490.60169 0 474000 -490.60169 -490.60169 0.31426385 -0.10547493 -0.58125638 1.6295229 -490.60169 0 474100 -490.60169 -490.60169 0.090694616 0.079115618 0.10408802 0.088880213 -490.60169 0 474200 -490.60169 -490.60169 0.00013654713 0.0033309474 -0.0058252316 0.0029039256 -490.60169 0 474300 -490.60169 -490.60169 -0.00012837509 -0.00011565295 -0.00014643072 -0.00012304159 -490.60169 0 474345 -490.60169 -490.60169 3.573416e-06 6.2868073e-06 3.3806611e-06 1.0527797e-06 -490.60169 0 Loop time of 22.7459 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 = -490.597358389 -490.601694764 -490.601694764 Force two-norm initial, final = 1.39773 5.77375e-09 Force max component initial, final = 1.20373 4.98392e-09 Final line search alpha, max atom move = 1 4.98392e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.707 | 20.707 | 20.707 | 0.0 | 91.04 Neigh | 0.45522 | 0.45522 | 0.45522 | 0.0 | 2.00 Comm | 0.45626 | 0.45626 | 0.45626 | 0.0 | 2.01 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.01 Other | | 1.125 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474345 -490.47611 -490.47611 266.75392 -646.38805 128.14414 1318.5057 -490.47611 0 474400 -490.47927 -490.47927 -1.0438442 -10.497973 25.167923 -17.801483 -490.47927 0 474500 -490.47935 -490.47935 2.3770984 4.5296666 4.7325879 -2.1309592 -490.47935 0 474600 -490.47935 -490.47935 3.3606813 3.1355825 7.4036325 -0.4571712 -490.47935 0 474700 -490.47935 -490.47935 -0.08471672 -0.60194601 -1.1372964 1.4850923 -490.47935 0 474800 -490.47935 -490.47935 0.0083371967 0.0038953306 -0.014452178 0.035568438 -490.47935 0 474900 -490.47935 -490.47935 6.6562183e-05 -8.7677015e-06 0.00026211583 -5.3661583e-05 -490.47935 0 475000 -490.47935 -490.47935 0.00013605766 -4.8950042e-05 0.00038202567 7.5097354e-05 -490.47935 0 475100 -490.47935 -490.47935 6.1435767e-08 -7.0022491e-07 2.9292866e-08 8.5523934e-07 -490.47935 0 475200 -490.47935 -490.47935 2.6588044e-09 1.1120683e-08 1.6492194e-10 -3.3091922e-09 -490.47935 0 475230 -490.47935 -490.47935 -9.9817068e-09 -2.031918e-08 -1.3139513e-08 3.5135726e-09 -490.47935 0 Loop time of 30.0425 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.476107249 -490.479354592 -490.479354592 Force two-norm initial, final = 1.21728 2.02245e-11 Force max component initial, final = 1.04501 1.61105e-11 Final line search alpha, max atom move = 1 1.61105e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.557 | 27.557 | 27.557 | 0.0 | 91.73 Neigh | 0.53885 | 0.53885 | 0.53885 | 0.0 | 1.79 Comm | 0.56452 | 0.56452 | 0.56452 | 0.0 | 1.88 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.022822 | 0.022822 | 0.022822 | 0.0 | 0.08 Other | | 1.358 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475230 -490.37862 -490.37862 224.04806 -513.92172 110.37018 1075.6957 -490.37862 0 475300 -490.38073 -490.38073 -18.254684 -48.687352 -8.3358357 2.2591352 -490.38073 0 475400 -490.38074 -490.38074 1.3272367 0.30456573 2.2409323 1.4362122 -490.38074 0 475500 -490.38074 -490.38074 0.1956534 0.46913765 -0.32301459 0.44083712 -490.38074 0 475600 -490.38074 -490.38074 -0.0010345657 0.018457341 0.020141573 -0.041702612 -490.38074 0 475700 -490.38074 -490.38074 -1.3448766e-07 -4.6136325e-06 1.778023e-06 2.4321465e-06 -490.38074 0 475800 -490.38074 -490.38074 3.428644e-07 2.5151567e-07 1.0444059e-06 -2.6732843e-07 -490.38074 0 475874 -490.38074 -490.38074 -7.1517163e-09 7.9131199e-09 -7.1577919e-09 -2.2210477e-08 -490.38074 0 Loop time of 22.0116 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.37862149 -490.380742605 -490.380742605 Force two-norm initial, final = 0.988369 2.63054e-11 Force max component initial, final = 0.852721 1.76052e-11 Final line search alpha, max atom move = 1 1.76052e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.171 | 20.171 | 20.171 | 0.0 | 91.64 Neigh | 0.40455 | 0.40455 | 0.40455 | 0.0 | 1.84 Comm | 0.36751 | 0.36751 | 0.36751 | 0.0 | 1.67 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0017188 | 0.0017188 | 0.0017188 | 0.0 | 0.01 Other | | 1.067 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 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 : 475874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475874 -490.30811 -490.30811 164.10888 -373.04046 82.790677 782.57644 -490.30811 0 475900 -490.30914 -490.30914 -12.37277 16.727782 53.290102 -107.13619 -490.30914 0 476000 -490.30923 -490.30923 9.7998891 13.336382 14.471946 1.5913399 -490.30923 0 476100 -490.30923 -490.30923 1.0575071 -0.67976015 3.4497854 0.40249601 -490.30923 0 476200 -490.30923 -490.30923 0.4685183 -0.52644104 0.51278426 1.4192117 -490.30923 0 476300 -490.30923 -490.30923 -0.066301662 -0.18714131 -0.11109701 0.09933334 -490.30923 0 476330 -490.30923 -490.30923 0.020807957 0.039654511 0.019451517 0.0033178437 -490.30923 0 Loop time of 15.727 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.308110044 -490.309232342 -490.309232342 Force two-norm initial, final = 0.71888 5.06889e-05 Force max component initial, final = 0.620456 3.14465e-05 Final line search alpha, max atom move = 1 3.14465e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.924 | 13.924 | 13.924 | 0.0 | 88.54 Neigh | 0.66984 | 0.66984 | 0.66984 | 0.0 | 4.26 Comm | 0.25397 | 0.25397 | 0.25397 | 0.0 | 1.61 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.01 Other | | 0.8774 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 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 : 476330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476330 -490.2666 -490.2666 96.782187 -222.31527 48.518889 464.14294 -490.2666 0 476400 -490.267 -490.267 2.0140058 -4.0183201 -1.4221154 11.482453 -490.267 0 476500 -490.267 -490.267 -1.6334143 -1.1559467 -3.2784453 -0.46585072 -490.267 0 476600 -490.267 -490.267 0.26243189 1.5451734 0.99601141 -1.7538891 -490.267 0 476700 -490.267 -490.267 -0.060498813 -0.15933389 -0.93650473 0.91434218 -490.267 0 476800 -490.267 -490.267 0.00099956941 0.00029351818 0.0019360019 0.00076918818 -490.267 0 476900 -490.267 -490.267 3.2592511e-05 -0.0001966765 0.00024789199 4.6562037e-05 -490.267 0 477000 -490.267 -490.267 1.1153976e-06 2.2211311e-06 -2.5298929e-06 3.6549545e-06 -490.267 0 477067 -490.267 -490.267 -4.7220885e-08 -6.6894157e-08 -5.9111238e-08 -1.5657261e-08 -490.267 0 Loop time of 24.8952 on 1 procs for 737 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 = -490.266601309 -490.267004385 -490.267004385 Force two-norm initial, final = 0.426905 7.24964e-11 Force max component initial, final = 0.368032 5.30492e-11 Final line search alpha, max atom move = 1 5.30492e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.909 | 22.909 | 22.909 | 0.0 | 92.02 Neigh | 0.2414 | 0.2414 | 0.2414 | 0.0 | 0.97 Comm | 0.41855 | 0.41855 | 0.41855 | 0.0 | 1.68 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0020437 | 0.0020437 | 0.0020437 | 0.0 | 0.01 Other | | 1.324 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 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 : 477067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477067 -490.25516 -490.25516 27.720962 -59.41563 12.344592 130.23392 -490.25516 0 477100 -490.2552 -490.2552 -0.72533443 -4.5038479 0.022807741 2.3050369 -490.2552 0 477200 -490.25521 -490.25521 1.9096332 0.92854354 2.9843824 1.8159738 -490.25521 0 477300 -490.25521 -490.25521 -1.0250278 -1.611777 0.95155004 -2.4148563 -490.25521 0 477400 -490.25521 -490.25521 0.57776496 -0.47019295 0.72392439 1.4795634 -490.25521 0 477500 -490.25521 -490.25521 0.20291131 0.12900705 0.22819733 0.25152955 -490.25521 0 477600 -490.25521 -490.25521 0.00041089091 0.00264494 -0.0073461846 0.0059339173 -490.25521 0 477700 -490.25521 -490.25521 7.2765236e-06 -2.629749e-05 1.9288415e-05 2.8838647e-05 -490.25521 0 477800 -490.25521 -490.25521 3.1107967e-08 4.9070535e-08 2.4248336e-08 2.0005028e-08 -490.25521 0 477825 -490.25521 -490.25521 -2.5733193e-08 -6.0289486e-09 -4.8575024e-08 -2.2595607e-08 -490.25521 0 Loop time of 25.1228 on 1 procs for 758 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 = -490.255160024 -490.255205957 -490.255205957 Force two-norm initial, final = 0.120877 1.01025e-10 Force max component initial, final = 0.103273 3.85196e-11 Final line search alpha, max atom move = 1 3.85196e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.276 | 23.276 | 23.276 | 0.0 | 92.65 Neigh | 0.13692 | 0.13692 | 0.13692 | 0.0 | 0.55 Comm | 0.60286 | 0.60286 | 0.60286 | 0.0 | 2.40 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.0020676 | 0.0020676 | 0.0020676 | 0.0 | 0.01 Other | | 1.104 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 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 : 477825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477825 -490.27404 -490.27404 -38.309629 102.50926 -18.063233 -199.37492 -490.27404 0 477900 -490.27412 -490.27412 -5.3819359 0.21694559 -9.6108228 -6.7519306 -490.27412 0 478000 -490.27413 -490.27413 -3.3447668 -2.7480753 -2.0621283 -5.2240969 -490.27413 0 478100 -490.27413 -490.27413 0.17493718 0.56865687 -0.94810422 0.90425887 -490.27413 0 478200 -490.27413 -490.27413 -0.11655305 -0.16407146 -0.11649243 -0.069095261 -490.27413 0 478300 -490.27413 -490.27413 -0.0015496792 -0.0029667915 -0.00041800816 -0.0012642379 -490.27413 0 478400 -490.27413 -490.27413 -0.00026428531 -0.00024793379 -0.00069688247 0.00015196034 -490.27413 0 478500 -490.27413 -490.27413 -3.4149713e-07 7.0432652e-07 6.8040518e-07 -2.4092231e-06 -490.27413 0 478600 -490.27413 -490.27413 2.369e-07 2.4742341e-07 2.1231225e-07 2.5096434e-07 -490.27413 0 478700 -490.27413 -490.27413 9.1586397e-11 4.0795712e-08 -5.4199732e-08 1.367878e-08 -490.27413 0 478778 -490.27413 -490.27413 -4.4499388e-09 -2.949443e-09 -1.5381935e-09 -8.86218e-09 -490.27413 0 Loop time of 31.7104 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.274035223 -490.274126343 -490.274126343 Force two-norm initial, final = 0.18712 1.06707e-11 Force max component initial, final = 0.158104 7.0278e-12 Final line search alpha, max atom move = 1 7.0278e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.266 | 29.266 | 29.266 | 0.0 | 92.29 Neigh | 0.37172 | 0.37172 | 0.37172 | 0.0 | 1.17 Comm | 0.52599 | 0.52599 | 0.52599 | 0.0 | 1.66 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.00 Modify | 0.0025215 | 0.0025215 | 0.0025215 | 0.0 | 0.01 Other | | 1.544 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 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 : 478778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478778 -490.32275 -490.32275 -106.81483 257.24974 -53.101123 -524.5931 -490.32275 0 478800 -490.3232 -490.3232 -41.59957 65.830081 -91.274716 -99.354074 -490.3232 0 478900 -490.32327 -490.32327 -1.3567007 -2.44889 5.804196 -7.4254082 -490.32327 0 479000 -490.32327 -490.32327 0.41919022 0.73300042 0.26228604 0.26228419 -490.32327 0 479100 -490.32327 -490.32327 0.1049312 -0.081071706 -0.21859765 0.61446296 -490.32327 0 479200 -490.32327 -490.32327 -0.18555535 -0.1050595 -0.42954481 -0.022061729 -490.32327 0 479300 -490.32327 -490.32327 -0.00059991043 -0.0023822314 0.004711537 -0.0041290369 -490.32327 0 479400 -490.32327 -490.32327 4.9354831e-05 0.0001468821 2.9493886e-05 -2.8311491e-05 -490.32327 0 479500 -490.32327 -490.32327 5.1539252e-08 -8.9913738e-08 -2.2312696e-07 4.6765845e-07 -490.32327 0 479512 -490.32327 -490.32327 -6.9996232e-08 -1.1561466e-07 -1.0330897e-07 8.9349353e-09 -490.32327 0 Loop time of 24.8653 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 = -490.322746369 -490.323272896 -490.323272896 Force two-norm initial, final = 0.484445 1.26295e-09 Force max component initial, final = 0.41599 2.98326e-10 Final line search alpha, max atom move = 1 2.98326e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.542 | 22.542 | 22.542 | 0.0 | 90.65 Neigh | 0.64155 | 0.64155 | 0.64155 | 0.0 | 2.58 Comm | 0.48297 | 0.48297 | 0.48297 | 0.0 | 1.94 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.038574 | 0.038574 | 0.038574 | 0.0 | 0.16 Other | | 1.16 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 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 : 479512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479512 -490.39998 -490.39998 -167.87894 401.94796 -81.854852 -823.72994 -490.39998 0 479600 -490.40127 -490.40127 -20.310138 -34.501539 -13.355322 -13.073552 -490.40127 0 479700 -490.40127 -490.40127 0.82945811 -2.7691162 2.6502346 2.6072559 -490.40127 0 479800 -490.40127 -490.40127 0.11070685 -0.4207345 1.2769844 -0.52412938 -490.40127 0 479900 -490.40127 -490.40127 0.40281717 0.25582976 0.39749129 0.55513047 -490.40127 0 480000 -490.40127 -490.40127 0.001043647 0.0036633939 0.0027198369 -0.0032522898 -490.40127 0 480100 -490.40127 -490.40127 0.00061603957 -0.0015283005 0.0044837055 -0.0011072863 -490.40127 0 480200 -490.40127 -490.40127 9.2378551e-06 -4.7271842e-05 4.352883e-05 3.1456578e-05 -490.40127 0 480300 -490.40127 -490.40127 -5.41367e-08 -1.2582731e-07 -1.0597613e-08 -2.598518e-08 -490.40127 0 480335 -490.40127 -490.40127 -3.8957322e-08 -3.0018758e-07 1.3909062e-07 4.4224997e-08 -490.40127 0 Loop time of 27.881 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.399979408 -490.401274615 -490.401274615 Force two-norm initial, final = 0.759501 2.66307e-10 Force max component initial, final = 0.653148 2.37966e-10 Final line search alpha, max atom move = 1 2.37966e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.512 | 25.512 | 25.512 | 0.0 | 91.50 Neigh | 0.57006 | 0.57006 | 0.57006 | 0.0 | 2.04 Comm | 0.61141 | 0.61141 | 0.61141 | 0.0 | 2.19 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.038918 | 0.038918 | 0.038918 | 0.0 | 0.14 Other | | 1.148 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71118 ave 71118 max 71118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71118 Ave neighs/atom = 613.086 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480335 -490.50337 -490.50337 -220.38532 533.34982 -107.41003 -1087.0957 -490.50337 0 480400 -490.50559 -490.50559 48.380118 36.696862 61.208538 47.234955 -490.50559 0 480500 -490.50566 -490.50566 0.10194957 0.30484492 0.32104445 -0.32004066 -490.50566 0 480600 -490.50566 -490.50566 0.62813955 -0.59947049 1.4136817 1.0702074 -490.50566 0 480700 -490.50566 -490.50566 0.67586995 0.96137255 0.41369179 0.65254552 -490.50566 0 480800 -490.50566 -490.50566 -0.0030150917 0.014871803 -0.02173479 -0.0021822881 -490.50566 0 480900 -490.50566 -490.50566 0.0010965099 0.0010296146 0.0014292514 0.00083066363 -490.50566 0 481000 -490.50566 -490.50566 -2.567548e-06 8.3694532e-05 -2.4497915e-05 -6.6899261e-05 -490.50566 0 481100 -490.50566 -490.50566 7.4393864e-07 1.6039281e-06 -1.2355261e-07 7.5144044e-07 -490.50566 0 481199 -490.50566 -490.50566 -1.4474391e-08 -5.1328236e-08 1.4505981e-08 -6.6009186e-09 -490.50566 0 Loop time of 29.4793 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.503367302 -490.505662307 -490.505662307 Force two-norm initial, final = 1.00344 5.03718e-11 Force max component initial, final = 0.86187 4.06809e-11 Final line search alpha, max atom move = 1 4.06809e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.705 | 26.705 | 26.705 | 0.0 | 90.59 Neigh | 0.95725 | 0.95725 | 0.95725 | 0.0 | 3.25 Comm | 0.56076 | 0.56076 | 0.56076 | 0.0 | 1.90 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0023077 | 0.0023077 | 0.0023077 | 0.0 | 0.01 Other | | 1.253 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481199 -490.62938 -490.62938 -272.88803 628.47778 -130.4322 -1316.7097 -490.62938 0 481200 -490.62967 -490.62967 195.0385 272.28109 80.444924 232.3895 -490.62967 0 481300 -490.63275 -490.63275 -51.357337 -49.600545 -49.060842 -55.410625 -490.63275 0 481400 -490.63278 -490.63278 -0.68671319 -3.3154305 1.0447501 0.21054081 -490.63278 0 481500 -490.63278 -490.63278 -0.38759211 -0.55599269 -0.59379706 -0.012986562 -490.63278 0 481600 -490.63278 -490.63278 0.0033042627 -0.21136621 0.46518847 -0.24390947 -490.63278 0 481700 -490.63278 -490.63278 0.0019414529 -0.0097591875 0.0061321743 0.0094513718 -490.63278 0 481800 -490.63278 -490.63278 0.00076483976 0.00066985768 0.00023259021 0.0013920714 -490.63278 0 481900 -490.63278 -490.63278 0.00016405597 0.00054129681 3.7142255e-05 -8.6271143e-05 -490.63278 0 482000 -490.63278 -490.63278 -4.4891787e-08 -3.8159604e-08 -9.2959442e-08 -3.556316e-09 -490.63278 0 482100 -490.63278 -490.63278 -9.435433e-09 1.2586525e-08 -2.4664941e-08 -1.6227883e-08 -490.63278 0 482200 -490.63278 -490.63278 7.1460701e-09 2.0745652e-08 -1.2380179e-09 1.9305764e-09 -490.63278 0 482222 -490.63278 -490.63278 1.3601952e-09 -9.9363345e-09 1.2374954e-08 1.6419663e-09 -490.63278 0 Loop time of 34.8674 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 = -490.62938312 -490.632778851 -490.632778851 Force two-norm initial, final = 1.2092 1.36436e-11 Force max component initial, final = 1.04375 9.8086e-12 Final line search alpha, max atom move = 1 9.8086e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.571 | 31.571 | 31.571 | 0.0 | 90.55 Neigh | 0.93901 | 0.93901 | 0.93901 | 0.0 | 2.69 Comm | 0.80263 | 0.80263 | 0.80263 | 0.0 | 2.30 Output | 0.016988 | 0.016988 | 0.016988 | 0.0 | 0.05 Modify | 0.0028889 | 0.0028889 | 0.0028889 | 0.0 | 0.01 Other | | 1.535 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 77 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482222 -490.7729 -490.7729 -303.72183 700.86792 -140.4682 -1471.5652 -490.7729 0 482300 -490.77715 -490.77715 -2.6312345 4.392973 22.887823 -35.1745 -490.77715 0 482400 -490.77727 -490.77727 3.3017277 5.0705684 -0.54466111 5.3792757 -490.77727 0 482500 -490.77727 -490.77727 2.7596184 3.5419371 2.5409694 2.1959486 -490.77727 0 482600 -490.77727 -490.77727 2.0006765 0.76568067 -2.0441947 7.2805437 -490.77727 0 482700 -490.77727 -490.77727 0.30329119 -0.52694314 1.0808008 0.35601586 -490.77727 0 482800 -490.77727 -490.77727 0.07768325 -0.017554917 0.28089947 -0.030294807 -490.77727 0 482900 -490.77727 -490.77727 0.014354387 0.038475283 0.015325104 -0.010737228 -490.77727 0 483000 -490.77727 -490.77727 -0.00082993981 -0.00088393046 -0.00083226836 -0.00077362061 -490.77727 0 483100 -490.77727 -490.77727 1.4949247e-07 3.4749164e-07 -6.3121455e-08 1.6410722e-07 -490.77727 0 483200 -490.77727 -490.77727 1.559054e-09 2.8411574e-09 -1.8716884e-08 2.0552889e-08 -490.77727 0 483300 -490.77727 -490.77727 -2.1393137e-10 4.2828108e-09 -6.8372663e-09 1.9126614e-09 -490.77727 0 483309 -490.77727 -490.77727 6.4110484e-09 1.2730568e-08 2.4283619e-10 6.2597408e-09 -490.77727 0 Loop time of 37.4344 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.772902962 -490.777270282 -490.777270282 Force two-norm initial, final = 1.35137 1.20208e-11 Force max component initial, final = 1.16628 1.00849e-11 Final line search alpha, max atom move = 1 1.00849e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.612 | 33.612 | 33.612 | 0.0 | 89.79 Neigh | 1.2954 | 1.2954 | 1.2954 | 0.0 | 3.46 Comm | 0.64328 | 0.64328 | 0.64328 | 0.0 | 1.72 Output | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.00 Modify | 0.0029013 | 0.0029013 | 0.0029013 | 0.0 | 0.01 Other | | 1.88 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483309 -490.92705 -490.92705 -320.93101 735.88323 -145.26494 -1553.4113 -490.92705 0 483400 -490.93197 -490.93197 15.551141 12.425499 8.6702446 25.557678 -490.93197 0 483500 -490.93204 -490.93204 10.375747 9.0238021 5.1454073 16.958031 -490.93204 0 483600 -490.93204 -490.93204 -1.9888498 -0.67224439 -0.31467095 -4.979634 -490.93204 0 483700 -490.93204 -490.93204 -0.31279744 -0.33427067 -1.5944032 0.9902816 -490.93204 0 483800 -490.93204 -490.93204 -0.0010405518 0.0063556962 0.0077972709 -0.017274622 -490.93204 0 483900 -490.93204 -490.93204 0.0011405245 0.0010822532 0.0019652921 0.00037402827 -490.93204 0 484000 -490.93204 -490.93204 -1.2916366e-06 -0.00020408128 7.8369237e-05 0.00012183713 -490.93204 0 484051 -490.93204 -490.93204 -7.4513142e-07 2.1399575e-05 -2.1536522e-05 -2.0984474e-06 -490.93204 0 Loop time of 25.8595 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 = energy tolerance Energy initial, next-to-last, final = -490.927046841 -490.932042821 -490.932042821 Force two-norm initial, final = 1.42574 2.46e-08 Force max component initial, final = 1.23088 1.70632e-08 Final line search alpha, max atom move = 1 1.70632e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.064 | 23.064 | 23.064 | 0.0 | 89.19 Neigh | 1.1724 | 1.1724 | 1.1724 | 0.0 | 4.53 Comm | 0.49874 | 0.49874 | 0.49874 | 0.0 | 1.93 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.01 Other | | 1.122 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 103 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484051 -491.08288 -491.08288 -320.83246 725.67946 -138.09573 -1550.0811 -491.08288 0 484100 -491.08768 -491.08768 18.456686 -37.998263 -171.14353 264.51185 -491.08768 0 484200 -491.08795 -491.08795 -4.6666644 3.4234644 -3.7093788 -13.714079 -491.08795 0 484300 -491.08796 -491.08796 3.8308687 3.828814 5.6753757 1.9884164 -491.08796 0 484400 -491.08796 -491.08796 -1.0145607 -0.8179855 -0.54870836 -1.6769882 -491.08796 0 484500 -491.08796 -491.08796 -0.0028780324 -0.019903689 0.018260321 -0.0069907282 -491.08796 0 484600 -491.08796 -491.08796 0.0038698918 0.0017425904 0.006474002 0.003393083 -491.08796 0 484700 -491.08796 -491.08796 -0.0002429969 0.00022620521 -0.00055081245 -0.00040438348 -491.08796 0 484800 -491.08796 -491.08796 1.5854301e-06 2.0636423e-05 3.0831948e-05 -4.671208e-05 -491.08796 0 484900 -491.08796 -491.08796 -6.8310918e-09 -6.6032246e-11 -3.0108909e-08 9.6816655e-09 -491.08796 0 485000 -491.08796 -491.08796 1.1592216e-09 9.3006535e-09 -3.0114776e-09 -2.8115109e-09 -491.08796 0 485100 -491.08796 -491.08796 -3.004899e-09 -5.162353e-10 -9.0347234e-09 5.3626168e-10 -491.08796 0 485114 -491.08796 -491.08796 -2.1164784e-09 -5.3407825e-09 -2.3033196e-09 1.2946669e-09 -491.08796 0 Loop time of 36.589 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 = energy tolerance Energy initial, next-to-last, final = -491.082881056 -491.087956264 -491.087956264 Force two-norm initial, final = 1.41984 5.24678e-12 Force max component initial, final = 1.22797 4.22884e-12 Final line search alpha, max atom move = 1 4.22884e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.512 | 33.512 | 33.512 | 0.0 | 91.59 Neigh | 0.83532 | 0.83532 | 0.83532 | 0.0 | 2.28 Comm | 0.59817 | 0.59817 | 0.59817 | 0.0 | 1.63 Output | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.00 Modify | 0.0029211 | 0.0029211 | 0.0029211 | 0.0 | 0.01 Other | | 1.64 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485114 -491.22956 -491.22956 -297.97689 662.94997 -118.59776 -1438.2829 -491.22956 0 485200 -491.23399 -491.23399 5.3347134 -7.7327398 15.68505 8.0518302 -491.23399 0 485300 -491.23403 -491.23403 11.358103 17.449263 1.2989238 15.326122 -491.23403 0 485400 -491.23404 -491.23404 -0.97673386 -0.3669402 -2.6599517 0.096690363 -491.23404 0 485500 -491.23404 -491.23404 -0.038607118 -0.030368043 -0.24610342 0.16065011 -491.23404 0 485600 -491.23404 -491.23404 -0.038390512 -0.030156531 -0.020426512 -0.064588493 -491.23404 0 485700 -491.23404 -491.23404 -0.025451331 -0.044380936 -0.023437548 -0.00853551 -491.23404 0 485800 -491.23404 -491.23404 0.003267345 -0.0036525087 -0.0035453533 0.016999897 -491.23404 0 485900 -491.23404 -491.23404 0.00015015233 4.2472834e-05 -0.00028632758 0.00069431175 -491.23404 0 486000 -491.23404 -491.23404 1.6150969e-05 3.0664871e-05 -1.7583784e-05 3.537182e-05 -491.23404 0 486010 -491.23404 -491.23404 5.4347904e-06 -4.5033449e-06 3.1420154e-05 -1.0612438e-05 -491.23404 0 Loop time of 31.0441 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.229559893 -491.234035559 -491.234035559 Force two-norm initial, final = 1.3142 2.82593e-08 Force max component initial, final = 1.13917 2.48837e-08 Final line search alpha, max atom move = 1 2.48837e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.946 | 27.946 | 27.946 | 0.0 | 90.02 Neigh | 0.98948 | 0.98948 | 0.98948 | 0.0 | 3.19 Comm | 0.71083 | 0.71083 | 0.71083 | 0.0 | 2.29 Output | 0.020982 | 0.020982 | 0.020982 | 0.0 | 0.07 Modify | 0.0024803 | 0.0024803 | 0.0024803 | 0.0 | 0.01 Other | | 1.374 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 97 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486010 -491.35493 -491.35493 -250.95581 543.45438 -84.27656 -1212.0452 -491.35493 0 486100 -491.35812 -491.35812 77.710913 -0.0021109922 90.011538 143.12331 -491.35812 0 486200 -491.35818 -491.35818 1.6386439 2.3851609 -0.0037728656 2.5345436 -491.35818 0 486300 -491.35818 -491.35818 -1.0099738 0.023963798 -2.0026192 -1.0512659 -491.35818 0 486400 -491.35818 -491.35818 -0.22686702 -0.25354356 -0.32162539 -0.1054321 -491.35818 0 486500 -491.35818 -491.35818 0.0039836873 -0.014935742 0.0088105832 0.018076221 -491.35818 0 486600 -491.35818 -491.35818 9.7969803e-07 8.1326238e-05 -0.00026149937 0.00018311222 -491.35818 0 486700 -491.35818 -491.35818 -6.7613929e-06 -1.062377e-05 -1.4283864e-05 4.6234546e-06 -491.35818 0 486784 -491.35818 -491.35818 -3.587753e-07 -6.0595219e-08 -8.6995221e-08 -9.2873546e-07 -491.35818 0 Loop time of 27.1578 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.3549261 -491.358177532 -491.358177532 Force two-norm initial, final = 1.10271 8.02061e-10 Force max component initial, final = 0.959792 7.35561e-10 Final line search alpha, max atom move = 1 7.35561e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.964 | 23.964 | 23.964 | 0.0 | 88.24 Neigh | 1.2862 | 1.2862 | 1.2862 | 0.0 | 4.74 Comm | 0.63913 | 0.63913 | 0.63913 | 0.0 | 2.35 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.022511 | 0.022511 | 0.022511 | 0.0 | 0.08 Other | | 1.246 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486784 -491.44688 -491.44688 -185.26302 364.41425 -36.69727 -883.50604 -491.44688 0 486800 -491.44826 -491.44826 -237.18818 -191.31296 -195.37101 -324.88056 -491.44826 0 486900 -491.44863 -491.44863 0.78328786 6.1338839 0.63741503 -4.4214353 -491.44863 0 487000 -491.44864 -491.44864 -0.19364258 -0.60967286 -0.096439973 0.12518509 -491.44864 0 487100 -491.44864 -491.44864 -0.04002206 0.16192143 0.054992149 -0.33697976 -491.44864 0 487200 -491.44864 -491.44864 -0.00072289557 -0.0036192882 0.0037196084 -0.0022690069 -491.44864 0 487300 -491.44864 -491.44864 -1.9857414e-05 -2.5704376e-05 -1.4280155e-05 -1.9587711e-05 -491.44864 0 487400 -491.44864 -491.44864 -2.2291055e-07 -1.2472308e-07 4.7958196e-07 -1.0235905e-06 -491.44864 0 487500 -491.44864 -491.44864 -1.6012261e-09 9.4426812e-10 5.2196783e-10 -6.2699144e-09 -491.44864 0 487530 -491.44864 -491.44864 4.2060228e-09 3.7008653e-09 5.2661402e-09 3.651063e-09 -491.44864 0 Loop time of 25.6146 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.446884082 -491.448640064 -491.448640064 Force two-norm initial, final = 0.793901 9.35767e-12 Force max component initial, final = 0.69952 4.16925e-12 Final line search alpha, max atom move = 1 4.16925e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.188 | 23.188 | 23.188 | 0.0 | 90.53 Neigh | 0.70375 | 0.70375 | 0.70375 | 0.0 | 2.75 Comm | 0.60959 | 0.60959 | 0.60959 | 0.0 | 2.38 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0020313 | 0.0020313 | 0.0020313 | 0.0 | 0.01 Other | | 1.11 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487530 -491.49562 -491.49562 -95.444736 146.85154 23.908802 -457.09456 -491.49562 0 487600 -491.4961 -491.4961 -16.899095 -39.253186 2.7604293 -14.204529 -491.4961 0 487700 -491.49613 -491.49613 -2.1714197 -1.2749346 -3.4412051 -1.7981193 -491.49613 0 487800 -491.49613 -491.49613 -1.6683237 -1.1322391 -3.7799503 -0.092781773 -491.49613 0 487900 -491.49613 -491.49613 -1.5153417 -3.5773732 -1.0709344 0.10228251 -491.49613 0 488000 -491.49613 -491.49613 -0.051010009 -0.086297001 -0.039679575 -0.027053449 -491.49613 0 488100 -491.49613 -491.49613 0.0099280411 0.012454529 -6.009841e-07 0.017330195 -491.49613 0 488200 -491.49613 -491.49613 -2.4126057e-05 -0.00021689518 0.00030954218 -0.00016502517 -491.49613 0 488300 -491.49613 -491.49613 5.0391983e-08 -5.620469e-07 6.8282929e-07 3.039356e-08 -491.49613 0 488400 -491.49613 -491.49613 1.7758268e-08 7.3606213e-08 -2.143579e-08 1.104381e-09 -491.49613 0 488500 -491.49613 -491.49613 3.5683437e-09 2.679895e-09 2.7139362e-09 5.3111999e-09 -491.49613 0 488506 -491.49613 -491.49613 4.9989526e-09 5.687585e-10 1.466787e-09 1.2961312e-08 -491.49613 0 Loop time of 33.4134 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.495622815 -491.496128747 -491.496128747 Force two-norm initial, final = 0.401947 1.05121e-11 Force max component initial, final = 0.361866 1.02617e-11 Final line search alpha, max atom move = 1 1.02617e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.601 | 30.601 | 30.601 | 0.0 | 91.58 Neigh | 0.77582 | 0.77582 | 0.77582 | 0.0 | 2.32 Comm | 0.43145 | 0.43145 | 0.43145 | 0.0 | 1.29 Output | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.00 Modify | 0.0026422 | 0.0026422 | 0.0026422 | 0.0 | 0.01 Other | | 1.602 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9023 ave 9023 max 9023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488506 -491.49588 -491.49588 -2.5045935 -95.045955 88.432776 -0.90060137 -491.49588 0 488600 -491.49592 -491.49592 -4.5589296 -7.3564312 6.9592905 -13.279648 -491.49592 0 488700 -491.49592 -491.49592 -2.1064537 -4.1016334 1.0787354 -3.296463 -491.49592 0 488800 -491.49592 -491.49592 -0.33966574 -0.30410569 0.44500506 -1.1598966 -491.49592 0 488900 -491.49592 -491.49592 -0.35901184 -0.33268302 -0.36976085 -0.37459165 -491.49592 0 489000 -491.49592 -491.49592 -0.042343843 -0.059258945 0.12237084 -0.19014342 -491.49592 0 489085 -491.49592 -491.49592 0.0021406653 0.0096365817 0.00033939482 -0.0035539805 -491.49592 0 Loop time of 19.2457 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 = -491.495880129 -491.495922526 -491.495922526 Force two-norm initial, final = 0.109058 8.189e-06 Force max component initial, final = 0.0752403 7.62879e-06 Final line search alpha, max atom move = 1 7.62879e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.852 | 17.852 | 17.852 | 0.0 | 92.76 Neigh | 0.096697 | 0.096697 | 0.096697 | 0.0 | 0.50 Comm | 0.2813 | 0.2813 | 0.2813 | 0.0 | 1.46 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.01 Other | | 1.014 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489085 -491.44845 -491.44845 97.191109 -324.62677 149.87695 466.32315 -491.44845 0 489100 -491.44889 -491.44889 -43.754829 -169.33763 17.25559 20.817558 -491.44889 0 489200 -491.44898 -491.44898 -3.7997488 -7.5359028 4.2441838 -8.1075274 -491.44898 0 489300 -491.44898 -491.44898 -0.95076219 -0.86986133 1.1469719 -3.1293971 -491.44898 0 489400 -491.44898 -491.44898 -0.44970453 -0.94768836 0.62000669 -1.0214319 -491.44898 0 489500 -491.44898 -491.44898 0.0094052476 0.0038054742 0.021990765 0.0024195038 -491.44898 0 489600 -491.44898 -491.44898 0.00073146247 0.00051463765 0.0011476605 0.0005320893 -491.44898 0 489700 -491.44898 -491.44898 3.1582273e-06 -1.6139391e-05 2.9207045e-05 -3.5929729e-06 -491.44898 0 489800 -491.44898 -491.44898 -5.0580958e-08 -4.8543667e-07 -5.3993759e-08 3.8768755e-07 -491.44898 0 489900 -491.44898 -491.44898 -6.8266238e-08 -2.827863e-07 1.9557762e-07 -1.1759004e-07 -491.44898 0 490000 -491.44898 -491.44898 1.105481e-09 -3.5634779e-09 1.8596333e-08 -1.1716412e-08 -491.44898 0 490006 -491.44898 -491.44898 1.9940694e-09 2.4834718e-09 4.3163358e-10 3.0671028e-09 -491.44898 0 Loop time of 31.0869 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 = -491.448445979 -491.448978483 -491.448978483 Force two-norm initial, final = 0.483414 6.09394e-12 Force max component initial, final = 0.36915 2.42782e-12 Final line search alpha, max atom move = 1 2.42782e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.741 | 28.741 | 28.741 | 0.0 | 92.45 Neigh | 0.41818 | 0.41818 | 0.41818 | 0.0 | 1.35 Comm | 0.5794 | 0.5794 | 0.5794 | 0.0 | 1.86 Output | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.00 Modify | 0.0024462 | 0.0024462 | 0.0024462 | 0.0 | 0.01 Other | | 1.345 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 490006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490006 -491.36003 -491.36003 180.13664 -535.78683 200.23355 875.96319 -491.36003 0 490100 -491.36172 -491.36172 -17.445755 13.277351 -46.787619 -18.826997 -491.36172 0 490200 -491.36174 -491.36174 0.75176012 1.5080548 0.6429512 0.10427433 -491.36174 0 490300 -491.36174 -491.36174 0.148368 0.30557975 0.10473036 0.034793881 -491.36174 0 490400 -491.36174 -491.36174 -0.0020505082 0.31222409 -0.14700571 -0.17136991 -491.36174 0 490500 -491.36174 -491.36174 -0.0054152581 0.0015691339 -0.0073427335 -0.010472175 -491.36174 0 490600 -491.36174 -491.36174 -7.6978792e-05 -0.00018126197 0.00027087351 -0.00032054791 -491.36174 0 490700 -491.36174 -491.36174 -1.6537465e-05 -4.3754033e-05 -1.0043909e-05 4.1855471e-06 -491.36174 0 490739 -491.36174 -491.36174 1.1507604e-07 -1.946924e-06 2.1100644e-06 1.8208776e-07 -491.36174 0 Loop time of 25.3822 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.360027897 -491.361740547 -491.361740547 Force two-norm initial, final = 0.862103 3.37452e-09 Force max component initial, final = 0.693469 1.67045e-09 Final line search alpha, max atom move = 1 1.67045e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.736 | 22.736 | 22.736 | 0.0 | 89.57 Neigh | 0.8315 | 0.8315 | 0.8315 | 0.0 | 3.28 Comm | 0.51252 | 0.51252 | 0.51252 | 0.0 | 2.02 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.02238 | 0.02238 | 0.02238 | 0.0 | 0.09 Other | | 1.279 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490739 -491.24145 -491.24145 249.48556 -688.86564 236.41857 1200.9038 -491.24145 0 490800 -491.24442 -491.24442 -86.221364 -74.545224 -94.05917 -90.059699 -491.24442 0 490900 -491.2445 -491.2445 3.6011935 2.5150266 3.4734195 4.8151344 -491.2445 0 491000 -491.2445 -491.2445 -0.13634562 0.74169874 0.33196143 -1.482697 -491.2445 0 491100 -491.2445 -491.2445 0.47130055 0.85994547 0.17535405 0.37860212 -491.2445 0 491200 -491.2445 -491.2445 0.0090447547 0.012759023 0.02074797 -0.0063727289 -491.2445 0 491290 -491.2445 -491.2445 0.0013194982 -0.0021330943 0.0007693541 0.0053222347 -491.2445 0 Loop time of 19.0086 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 = -491.241447364 -491.24450472 -491.24450472 Force two-norm initial, final = 1.15784 4.6558e-06 Force max component initial, final = 0.950814 4.21325e-06 Final line search alpha, max atom move = 1 4.21325e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.226 | 17.226 | 17.226 | 0.0 | 90.62 Neigh | 0.52683 | 0.52683 | 0.52683 | 0.0 | 2.77 Comm | 0.27389 | 0.27389 | 0.27389 | 0.0 | 1.44 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.01 Other | | 0.9801 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491290 -491.10524 -491.10524 287.68013 -785.10243 252.28699 1395.8558 -491.10524 0 491300 -491.10835 -491.10835 67.589707 113.30701 22.75148 66.71063 -491.10835 0 491400 -491.10926 -491.10926 -7.7431262 -9.8761042 -7.3667192 -5.9865553 -491.10926 0 491500 -491.10926 -491.10926 -0.40467584 -0.03484019 0.42737356 -1.6065609 -491.10926 0 491600 -491.10926 -491.10926 1.2730464 1.0307596 2.2727521 0.51562753 -491.10926 0 491700 -491.10926 -491.10926 0.27360983 0.27579018 0.32501312 0.22002619 -491.10926 0 491800 -491.10926 -491.10926 0.0099129035 -0.043881427 0.13881437 -0.065194236 -491.10926 0 491900 -491.10926 -491.10926 7.8289618e-05 0.00011343016 0.0001028101 1.8628597e-05 -491.10926 0 491966 -491.10926 -491.10926 8.3979166e-05 1.70221e-05 4.4853689e-05 0.00019006171 -491.10926 0 Loop time of 23.2118 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 = -491.105235635 -491.109264708 -491.109264708 Force two-norm initial, final = 1.33704 1.65809e-07 Force max component initial, final = 1.10533 1.50479e-07 Final line search alpha, max atom move = 1 1.50479e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.121 | 21.121 | 21.121 | 0.0 | 90.99 Neigh | 0.54281 | 0.54281 | 0.54281 | 0.0 | 2.34 Comm | 0.57226 | 0.57226 | 0.57226 | 0.0 | 2.47 Output | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.09 Modify | 0.0018795 | 0.0018795 | 0.0018795 | 0.0 | 0.01 Other | | 0.9535 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 491966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491966 -490.96343 -490.96343 304.41974 -814.53521 249.91198 1477.8825 -490.96343 0 492000 -490.96754 -490.96754 -31.840365 -118.85358 -13.215605 36.548089 -490.96754 0 492100 -490.9678 -490.9678 -6.4349168 -7.6326052 -10.017958 -1.6541867 -490.9678 0 492200 -490.96781 -490.96781 0.76740657 0.99944849 0.7328623 0.56990894 -490.96781 0 492300 -490.96781 -490.96781 0.71988473 1.9120903 1.8250502 -1.5774863 -490.96781 0 492400 -490.96781 -490.96781 0.00066071323 0.0003477774 -0.0090616604 0.010696023 -490.96781 0 492500 -490.96781 -490.96781 1.5459569e-05 2.0475713e-05 -0.00011736051 0.0001432635 -490.96781 0 492600 -490.96781 -490.96781 7.379007e-06 -9.5545132e-06 1.5744909e-05 1.5946625e-05 -490.96781 0 492700 -490.96781 -490.96781 -1.8780345e-08 5.6859033e-08 1.0552397e-07 -2.1872404e-07 -490.96781 0 492800 -490.96781 -490.96781 3.5436329e-09 5.2866443e-09 2.0427202e-09 3.3015343e-09 -490.96781 0 492890 -490.96781 -490.96781 3.0802636e-10 -1.2939952e-09 2.9130465e-09 -6.9497226e-10 -490.96781 0 Loop time of 31.9547 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.963426933 -490.967810451 -490.967810451 Force two-norm initial, final = 1.40681 3.81005e-12 Force max component initial, final = 1.17049 2.30727e-12 Final line search alpha, max atom move = 1 2.30727e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.759 | 28.759 | 28.759 | 0.0 | 90.00 Neigh | 1.1439 | 1.1439 | 1.1439 | 0.0 | 3.58 Comm | 0.6894 | 0.6894 | 0.6894 | 0.0 | 2.16 Output | 0.020841 | 0.020841 | 0.020841 | 0.0 | 0.07 Modify | 0.0024951 | 0.0024951 | 0.0024951 | 0.0 | 0.01 Other | | 1.339 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492890 -490.82642 -490.82642 294.57836 -793.58661 234.36944 1442.9522 -490.82642 0 492900 -490.82961 -490.82961 76.943608 121.1099 32.031329 77.689599 -490.82961 0 493000 -490.83051 -490.83051 -1.0372335 2.8921472 2.4363187 -8.4401662 -490.83051 0 493100 -490.83052 -490.83052 3.7803368 1.0926576 1.6942086 8.554144 -490.83052 0 493200 -490.83052 -490.83052 -0.14035178 -0.15744121 -0.11932518 -0.14428897 -490.83052 0 493300 -490.83052 -490.83052 -0.0024378026 0.004021704 0.0025035807 -0.013838693 -490.83052 0 493400 -490.83052 -490.83052 1.7377562e-06 -2.0130208e-06 6.0404202e-06 1.1858691e-06 -490.83052 0 493481 -490.83052 -490.83052 1.0704752e-07 1.0324842e-07 7.8065337e-08 1.3982879e-07 -490.83052 0 Loop time of 20.4461 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 = energy tolerance Energy initial, next-to-last, final = -490.826417424 -490.830521722 -490.830521722 Force two-norm initial, final = 1.37164 1.65267e-10 Force max component initial, final = 1.14305 1.10751e-10 Final line search alpha, max atom move = 1 1.10751e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.44 | 18.44 | 18.44 | 0.0 | 90.19 Neigh | 0.70498 | 0.70498 | 0.70498 | 0.0 | 3.45 Comm | 0.34797 | 0.34797 | 0.34797 | 0.0 | 1.70 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 0.01 Other | | 0.9511 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493481 -490.70251 -490.70251 269.61744 -719.69429 207.04951 1321.4971 -490.70251 0 493500 -490.70541 -490.70541 5.1919139 28.554789 -26.95644 13.977392 -490.70541 0 493600 -490.70587 -490.70587 7.483886 10.290483 1.7747434 10.386431 -490.70587 0 493700 -490.70588 -490.70588 -2.7665594 -5.5675132 -3.7943499 1.062185 -490.70588 0 493800 -490.70588 -490.70588 -0.17244674 -0.14017178 -0.23911584 -0.13805261 -490.70588 0 493900 -490.70588 -490.70588 0.1265944 0.2076494 0.096005302 0.076128498 -490.70588 0 494000 -490.70588 -490.70588 0.0018704105 0.0057899436 0.0058963946 -0.0060751066 -490.70588 0 494100 -490.70588 -490.70588 6.0974588e-05 6.0127107e-05 5.0882578e-05 7.1914078e-05 -490.70588 0 494200 -490.70588 -490.70588 8.4321581e-08 -1.407342e-06 6.4340578e-06 -4.773751e-06 -490.70588 0 494264 -490.70588 -490.70588 -1.5615787e-08 -1.6928777e-08 -1.5972426e-08 -1.394616e-08 -490.70588 0 Loop time of 27.2177 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.702510926 -490.705881041 -490.705881041 Force two-norm initial, final = 1.25229 1.20398e-10 Force max component initial, final = 1.04703 3.07456e-11 Final line search alpha, max atom move = 1 3.07456e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.434 | 24.434 | 24.434 | 0.0 | 89.77 Neigh | 1.0333 | 1.0333 | 1.0333 | 0.0 | 3.80 Comm | 0.5525 | 0.5525 | 0.5525 | 0.0 | 2.03 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.022485 | 0.022485 | 0.022485 | 0.0 | 0.08 Other | | 1.175 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494264 -490.59792 -490.59792 235.11494 -604.99282 176.48323 1133.8544 -490.59792 0 494300 -490.60022 -490.60022 -31.444856 16.738557 -16.126317 -94.946806 -490.60022 0 494400 -490.60034 -490.60034 -0.24110146 -1.6252645 1.0899958 -0.18803565 -490.60034 0 494500 -490.60034 -490.60034 -0.42633937 -0.098809309 -1.6849919 0.50478312 -490.60034 0 494600 -490.60034 -490.60034 -0.77932044 -0.33574127 -0.85258914 -1.1496309 -490.60034 0 494700 -490.60034 -490.60034 0.25762279 0.17700338 0.2962008 0.29966419 -490.60034 0 494800 -490.60034 -490.60034 -6.1210515e-06 0.00071199297 -0.00067668031 -5.3675817e-05 -490.60034 0 494900 -490.60034 -490.60034 -5.5373964e-07 9.2511721e-06 -1.4993636e-06 -9.4130274e-06 -490.60034 0 494936 -490.60034 -490.60034 9.3390048e-07 6.0888095e-06 -5.137963e-06 1.850855e-06 -490.60034 0 Loop time of 22.8801 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 = -490.597919208 -490.600344968 -490.600344968 Force two-norm initial, final = 1.069 1.53872e-08 Force max component initial, final = 0.898521 4.82673e-09 Final line search alpha, max atom move = 1 4.82673e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.919 | 20.919 | 20.919 | 0.0 | 91.43 Neigh | 0.45004 | 0.45004 | 0.45004 | 0.0 | 1.97 Comm | 0.41893 | 0.41893 | 0.41893 | 0.0 | 1.83 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.022211 | 0.022211 | 0.022211 | 0.0 | 0.10 Other | | 1.07 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 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 : 494936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494936 -490.51714 -490.51714 181.27624 -467.6404 135.43444 876.03469 -490.51714 0 495000 -490.51855 -490.51855 32.2429 98.127012 -46.115732 44.717421 -490.51855 0 495100 -490.51859 -490.51859 2.6539408 5.6038035 0.54040428 1.8176145 -490.51859 0 495200 -490.51859 -490.51859 0.39122667 -0.12758602 0.6451732 0.65609283 -490.51859 0 495300 -490.51859 -490.51859 0.090320391 0.018711414 0.085704379 0.16654538 -490.51859 0 495397 -490.51859 -490.51859 0.012731903 0.014398859 0.01305314 0.010743711 -490.51859 0 Loop time of 15.7999 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 = -490.517136551 -490.518588275 -490.518588275 Force two-norm initial, final = 0.826146 1.77195e-05 Force max component initial, final = 0.694322 1.14151e-05 Final line search alpha, max atom move = 1 1.14151e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.364 | 14.364 | 14.364 | 0.0 | 90.91 Neigh | 0.43453 | 0.43453 | 0.43453 | 0.0 | 2.75 Comm | 0.388 | 0.388 | 0.388 | 0.0 | 2.46 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.01 Other | | 0.6123 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71122 ave 71122 max 71122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71122 Ave neighs/atom = 613.121 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 : 495397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495397 -490.4631 -490.4631 126.65192 -308.27065 94.053613 594.17281 -490.4631 0 495400 -490.46326 -490.46326 -122.02281 50.929658 -647.39308 230.39499 -490.46326 0 495500 -490.46376 -490.46376 1.0541114 1.7758838 -5.5059361 6.8923864 -490.46376 0 495600 -490.46376 -490.46376 0.6711022 -1.7528145 1.414569 2.3515521 -490.46376 0 495700 -490.46376 -490.46376 0.67104231 0.94790845 0.88429839 0.1809201 -490.46376 0 495800 -490.46376 -490.46376 0.059557433 0.069192733 0.054869231 0.054610336 -490.46376 0 495900 -490.46376 -490.46376 -0.0026221941 -0.011684565 -0.004978348 0.0087963302 -490.46376 0 496000 -490.46376 -490.46376 -0.0040632209 -0.0050448566 -0.0020745898 -0.0050702165 -490.46376 0 496100 -490.46376 -490.46376 -0.0016747764 -0.014119768 0.0029293186 0.0061661202 -490.46376 0 496200 -490.46376 -490.46376 6.6050587e-10 4.1499988e-07 -8.5521696e-08 -3.2749666e-07 -490.46376 0 496300 -490.46376 -490.46376 5.4424871e-09 2.5590778e-08 -2.8047993e-08 1.8784676e-08 -490.46376 0 496359 -490.46376 -490.46376 -4.117298e-09 -3.8294436e-09 -3.9734457e-09 -4.5490046e-09 -490.46376 0 Loop time of 32.2673 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.463098272 -490.463762289 -490.463762289 Force two-norm initial, final = 0.557174 6.44043e-12 Force max component initial, final = 0.470983 3.6057e-12 Final line search alpha, max atom move = 1 3.6057e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.788 | 29.788 | 29.788 | 0.0 | 92.32 Neigh | 0.36538 | 0.36538 | 0.36538 | 0.0 | 1.13 Comm | 0.50078 | 0.50078 | 0.50078 | 0.0 | 1.55 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.018889 | 0.018889 | 0.018889 | 0.0 | 0.06 Other | | 1.594 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71118 ave 71118 max 71118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71118 Ave neighs/atom = 613.086 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 : 496359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496359 -490.43764 -490.43764 57.411215 -148.00904 40.994698 279.24798 -490.43764 0 496400 -490.43779 -490.43779 -3.1912354 -3.0257796 -9.3433054 2.7953786 -490.43779 0 496500 -490.4378 -490.4378 -0.05894219 -0.57987528 0.51039227 -0.10734356 -490.4378 0 496600 -490.4378 -490.4378 -0.052251491 0.021996259 -0.14175508 -0.03699565 -490.4378 0 496700 -490.4378 -490.4378 0.010642587 0.10691199 -0.072278123 -0.0027061061 -490.4378 0 496800 -490.4378 -490.4378 0.012936544 0.012697328 0.00068912282 0.025423181 -490.4378 0 496900 -490.4378 -490.4378 0.0020560259 0.0014802092 0.0012712004 0.0034166682 -490.4378 0 497000 -490.4378 -490.4378 0.00070548627 0.00028153175 0.00094816593 0.00088676114 -490.4378 0 497100 -490.4378 -490.4378 -6.5571641e-06 -4.742255e-06 -4.8394639e-06 -1.0089773e-05 -490.4378 0 497200 -490.4378 -490.4378 -1.2918957e-07 -1.3887263e-07 -7.5790806e-08 -1.7290527e-07 -490.4378 0 497244 -490.4378 -490.4378 2.1863103e-08 5.6854975e-08 -3.2001926e-08 4.0736261e-08 -490.4378 0 Loop time of 29.5488 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.437642341 -490.437801453 -490.437801453 Force two-norm initial, final = 0.263474 6.17472e-11 Force max component initial, final = 0.221371 4.50749e-11 Final line search alpha, max atom move = 1 4.50749e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.307 | 27.307 | 27.307 | 0.0 | 92.41 Neigh | 0.22102 | 0.22102 | 0.22102 | 0.0 | 0.75 Comm | 0.60912 | 0.60912 | 0.60912 | 0.0 | 2.06 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.043117 | 0.043117 | 0.043117 | 0.0 | 0.15 Other | | 1.368 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 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 : 497244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497244 -490.44152 -490.44152 -4.8464686 25.466378 -4.5653559 -35.440428 -490.44152 0 497300 -490.44154 -490.44154 -0.43489661 1.8145672 -3.7132397 0.59398265 -490.44154 0 497400 -490.44154 -490.44154 0.5038986 -1.2163846 1.5487543 1.1793261 -490.44154 0 497500 -490.44154 -490.44154 0.70769577 -0.19212662 1.6988876 0.61632635 -490.44154 0 497600 -490.44154 -490.44154 -0.0053871942 0.076241969 -0.021368865 -0.071034687 -490.44154 0 497700 -490.44154 -490.44154 -0.00025460684 0.00051259958 0.0012675904 -0.0025440105 -490.44154 0 497800 -490.44154 -490.44154 -3.8077825e-06 -1.4423976e-05 -1.6558569e-05 1.9559198e-05 -490.44154 0 497900 -490.44154 -490.44154 -1.9294137e-07 -1.9612186e-07 -2.0371106e-07 -1.7899118e-07 -490.44154 0 497999 -490.44154 -490.44154 -2.2231947e-08 8.1892027e-08 -8.7634868e-08 -6.0953e-08 -490.44154 0 Loop time of 25.1168 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.441523075 -490.441540548 -490.441540548 Force two-norm initial, final = 0.0427979 1.08656e-10 Force max component initial, final = 0.0280961 6.94743e-11 Final line search alpha, max atom move = 1 6.94743e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.764 | 22.764 | 22.764 | 0.0 | 90.63 Neigh | 0.096452 | 0.096452 | 0.096452 | 0.0 | 0.38 Comm | 0.5943 | 0.5943 | 0.5943 | 0.0 | 2.37 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.018327 | 0.018327 | 0.018327 | 0.0 | 0.07 Other | | 1.643 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 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 : 497999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497999 -490.4746 -490.4746 -68.518899 191.64827 -49.570948 -347.63402 -490.4746 0 498000 -490.47462 -490.47462 51.203631 70.06888 15.02378 68.518232 -490.47462 0 498100 -490.47484 -490.47484 -3.9164385 -2.7891912 -4.9535807 -4.0065437 -490.47484 0 498200 -490.47485 -490.47485 -0.35928388 -1.4837946 0.3683713 0.037571662 -490.47485 0 498300 -490.47485 -490.47485 0.017953057 0.25211784 0.17202727 -0.37028594 -490.47485 0 498400 -490.47485 -490.47485 -0.027809015 -0.058805703 0.024725585 -0.049346928 -490.47485 0 498419 -490.47485 -490.47485 0.01744248 0.0061898353 0.0099061524 0.036231453 -490.47485 0 Loop time of 14.2089 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.474599191 -490.474846123 -490.474846123 Force two-norm initial, final = 0.330393 3.30921e-05 Force max component initial, final = 0.275593 2.8724e-05 Final line search alpha, max atom move = 1 2.8724e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.103 | 13.103 | 13.103 | 0.0 | 92.21 Neigh | 0.24126 | 0.24126 | 0.24126 | 0.0 | 1.70 Comm | 0.2425 | 0.2425 | 0.2425 | 0.0 | 1.71 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.01 Other | | 0.621 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 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 : 498419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498419 -490.53582 -490.53582 -133.85757 346.70523 -98.900787 -649.37716 -490.53582 0 498500 -490.53661 -490.53661 -0.82407086 -1.7168901 9.6480786 -10.403401 -490.53661 0 498600 -490.53664 -490.53664 1.4145946 1.4785112 1.5661499 1.1991229 -490.53664 0 498700 -490.53664 -490.53664 0.32233964 0.84858266 1.8577192 -1.7392829 -490.53664 0 498800 -490.53664 -490.53664 0.0030853108 -0.013539483 -0.0032221027 0.026017518 -490.53664 0 498900 -490.53664 -490.53664 0.0012478617 0.003593147 -0.0018762526 0.0020266906 -490.53664 0 499000 -490.53664 -490.53664 5.1441035e-06 5.3537662e-06 6.7178061e-06 3.3607382e-06 -490.53664 0 499100 -490.53664 -490.53664 1.0308595e-07 2.8795945e-07 -1.0903223e-08 3.2201616e-08 -490.53664 0 499185 -490.53664 -490.53664 -2.5880186e-09 -6.0604834e-09 -2.9435439e-09 1.2399715e-09 -490.53664 0 Loop time of 26.5383 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.535819743 -490.536638888 -490.536638888 Force two-norm initial, final = 0.6121 7.75586e-12 Force max component initial, final = 0.51478 4.80337e-12 Final line search alpha, max atom move = 1 4.80337e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.796 | 23.796 | 23.796 | 0.0 | 89.67 Neigh | 1.1254 | 1.1254 | 1.1254 | 0.0 | 4.24 Comm | 0.38286 | 0.38286 | 0.38286 | 0.0 | 1.44 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0021024 | 0.0021024 | 0.0021024 | 0.0 | 0.01 Other | | 1.232 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499185 -490.62303 -490.62303 -185.36227 491.85242 -137.31579 -910.62345 -490.62303 0 499200 -490.62442 -490.62442 -25.390658 -81.249263 164.42195 -159.34466 -490.62442 0 499300 -490.62466 -490.62466 1.580957 3.885834 10.412589 -9.555552 -490.62466 0 499400 -490.62466 -490.62466 2.550555 3.0274443 1.4973309 3.1268898 -490.62466 0 499500 -490.62466 -490.62466 0.10829784 -0.0097557197 2.8488533 -2.5142041 -490.62466 0 499600 -490.62466 -490.62466 -0.015220937 -0.031155065 0.2310914 -0.24559915 -490.62466 0 499700 -490.62466 -490.62466 -0.0026841445 0.040494098 -0.045439158 -0.0031073738 -490.62466 0 499800 -490.62466 -490.62466 0.004609015 0.00051468262 0.0074949994 0.0058173631 -490.62466 0 499831 -490.62466 -490.62466 -8.8000353e-05 -0.00065840185 0.00092597272 -0.00053157193 -490.62466 0 Loop time of 22.2489 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 = -490.623028678 -490.624664834 -490.624664834 Force two-norm initial, final = 0.860422 1.22961e-06 Force max component initial, final = 0.72181 7.33936e-07 Final line search alpha, max atom move = 1 7.33936e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.836 | 19.836 | 19.836 | 0.0 | 89.15 Neigh | 0.8691 | 0.8691 | 0.8691 | 0.0 | 3.91 Comm | 0.46537 | 0.46537 | 0.46537 | 0.0 | 2.09 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0018032 | 0.0018032 | 0.0018032 | 0.0 | 0.01 Other | | 1.076 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499831 -490.73286 -490.73286 -232.39749 614.23792 -177.07413 -1134.3562 -490.73286 0 499900 -490.73541 -490.73541 22.954762 -7.7250813 9.2060836 67.383285 -490.73541 0 500000 -490.73544 -490.73544 -1.1326392 -0.7983364 1.0519621 -3.6515432 -490.73544 0 500100 -490.73544 -490.73544 1.5159918 0.036674946 1.8706801 2.6406204 -490.73544 0 500200 -490.73544 -490.73544 0.010559762 0.052161389 0.038948167 -0.059430271 -490.73544 0 500300 -490.73544 -490.73544 -0.0092870058 0.0068563065 -0.0075554401 -0.027161884 -490.73544 0 500400 -490.73544 -490.73544 -0.0016891158 0.00064875504 -0.0015431502 -0.0041729521 -490.73544 0 500500 -490.73544 -490.73544 -0.0004576934 -0.00072760681 -0.00043344398 -0.00021202942 -490.73544 0 500585 -490.73544 -490.73544 7.3829963e-06 1.1682929e-05 3.3987501e-06 7.0673095e-06 -490.73544 0 Loop time of 25.7002 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.732862735 -490.735444266 -490.735444266 Force two-norm initial, final = 1.07301 1.85764e-08 Force max component initial, final = 0.899037 9.25598e-09 Final line search alpha, max atom move = 1 9.25598e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.986 | 22.986 | 22.986 | 0.0 | 89.44 Neigh | 0.69684 | 0.69684 | 0.69684 | 0.0 | 2.71 Comm | 0.75263 | 0.75263 | 0.75263 | 0.0 | 2.93 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0020561 | 0.0020561 | 0.0020561 | 0.0 | 0.01 Other | | 1.262 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500585 -490.86042 -490.86042 -267.31712 702.54771 -207.2541 -1297.245 -490.86042 0 500600 -490.86336 -490.86336 -58.114007 -199.20147 88.905294 -64.04584 -490.86336 0 500700 -490.86387 -490.86387 -17.486243 -27.123222 -12.237469 -13.09804 -490.86387 0 500800 -490.86387 -490.86387 -2.4605802 -1.2563127 -2.6341864 -3.4912416 -490.86387 0 500900 -490.86387 -490.86387 0.02471132 0.21381411 -0.096391633 -0.043288513 -490.86387 0 501000 -490.86387 -490.86387 0.0389728 0.040995319 -0.041318655 0.11724174 -490.86387 0 501100 -490.86387 -490.86387 0.012971687 -0.079892008 0.17116744 -0.052360368 -490.86387 0 501200 -490.86387 -490.86387 0.01570853 -0.010212486 -0.0028650412 0.060203117 -490.86387 0 501300 -490.86387 -490.86387 -0.074046994 -0.17367703 0.0072384806 -0.055702431 -490.86387 0 501400 -490.86387 -490.86387 0.00013819522 -0.00068379499 0.0016874564 -0.00058907572 -490.86387 0 501486 -490.86387 -490.86387 4.9152594e-06 7.4528693e-06 2.6091002e-06 4.6838087e-06 -490.86387 0 Loop time of 30.6163 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.860419053 -490.86387257 -490.86387257 Force two-norm initial, final = 1.22806 9.01773e-09 Force max component initial, final = 1.02797 5.90332e-09 Final line search alpha, max atom move = 1 5.90332e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.839 | 27.839 | 27.839 | 0.0 | 90.93 Neigh | 0.64651 | 0.64651 | 0.64651 | 0.0 | 2.11 Comm | 0.4712 | 0.4712 | 0.4712 | 0.0 | 1.54 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.0023966 | 0.0023966 | 0.0023966 | 0.0 | 0.01 Other | | 1.657 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501486 -490.99895 -490.99895 -293.10061 752.15163 -232.74573 -1398.7077 -490.99895 0 501500 -491.00227 -491.00227 403.91526 506.81543 218.83962 486.09071 -491.00227 0 501600 -491.003 -491.003 40.231514 -28.336633 30.967145 118.06403 -491.003 0 501700 -491.00302 -491.00302 -3.5251606 -2.2529203 -9.8387911 1.5162297 -491.00302 0 501800 -491.00302 -491.00302 -1.8184094 -1.1843111 -1.7292374 -2.5416799 -491.00302 0 501900 -491.00302 -491.00302 -0.090303109 -0.1107167 0.092050538 -0.25224317 -491.00302 0 502000 -491.00302 -491.00302 -0.044517632 -0.061408611 -0.022574094 -0.049570193 -491.00302 0 502100 -491.00302 -491.00302 -8.2633748e-05 8.147795e-05 0.00063696436 -0.00096634356 -491.00302 0 502109 -491.00302 -491.00302 0.0010572173 0.001596266 0.0036936632 -0.0021182774 -491.00302 0 Loop time of 22.4254 on 1 procs for 623 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 = -490.998949599 -491.00301987 -491.00301987 Force two-norm initial, final = 1.32298 3.62657e-06 Force max component initial, final = 1.10817 2.92623e-06 Final line search alpha, max atom move = 1 2.92623e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.516 | 19.516 | 19.516 | 0.0 | 87.03 Neigh | 1.4272 | 1.4272 | 1.4272 | 0.0 | 6.36 Comm | 0.54416 | 0.54416 | 0.54416 | 0.0 | 2.43 Output | 0.020849 | 0.020849 | 0.020849 | 0.0 | 0.09 Modify | 0.0016942 | 0.0016942 | 0.0016942 | 0.0 | 0.01 Other | | 0.9156 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502109 -491.13973 -491.13973 -289.06567 769.91564 -240.18787 -1396.9248 -491.13973 0 502200 -491.14389 -491.14389 -15.505578 -21.586611 -4.372451 -20.557673 -491.14389 0 502300 -491.14391 -491.14391 -2.3396506 -2.504399 -3.7178663 -0.79668652 -491.14391 0 502400 -491.14391 -491.14391 1.6856167 2.3700351 2.2654302 0.42138475 -491.14391 0 502500 -491.14391 -491.14391 0.22777015 0.2359383 0.3429544 0.10441773 -491.14391 0 502600 -491.14391 -491.14391 0.0010792833 0.0084893875 -0.0055462767 0.00029473892 -491.14391 0 502700 -491.14391 -491.14391 3.2968972e-05 3.0380189e-05 1.4406669e-05 5.4120059e-05 -491.14391 0 502706 -491.14391 -491.14391 2.550575e-05 2.5460631e-05 1.6003067e-05 3.505355e-05 -491.14391 0 Loop time of 20.4544 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.139730305 -491.143912934 -491.143912934 Force two-norm initial, final = 1.32969 4.37957e-08 Force max component initial, final = 1.10654 2.77711e-08 Final line search alpha, max atom move = 1 2.77711e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.286 | 18.286 | 18.286 | 0.0 | 89.40 Neigh | 0.74919 | 0.74919 | 0.74919 | 0.0 | 3.66 Comm | 0.47859 | 0.47859 | 0.47859 | 0.0 | 2.34 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.11 Other | | 0.9185 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502706 -491.27211 -491.27211 -269.10642 726.93711 -236.75009 -1297.5063 -491.27211 0 502800 -491.27576 -491.27576 -7.1582048 -8.7771357 -1.174221 -11.523258 -491.27576 0 502900 -491.2758 -491.2758 0.7360237 0.77997056 -0.076165897 1.5042664 -491.2758 0 503000 -491.2758 -491.2758 0.63724691 -1.5738103 1.570904 1.914647 -491.2758 0 503100 -491.2758 -491.2758 -0.39420608 -0.41045573 -0.31314929 -0.45901322 -491.2758 0 503200 -491.2758 -491.2758 0.092996125 -0.02843849 0.22986653 0.077560334 -491.2758 0 503242 -491.2758 -491.2758 0.00015553385 -0.00045776586 0.0019430717 -0.0010187043 -491.2758 0 Loop time of 18.5609 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.272111758 -491.275802427 -491.275802427 Force two-norm initial, final = 1.24141 4.15811e-06 Force max component initial, final = 1.02759 1.53882e-06 Final line search alpha, max atom move = 1 1.53882e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.856 | 16.856 | 16.856 | 0.0 | 90.81 Neigh | 0.715 | 0.715 | 0.715 | 0.0 | 3.85 Comm | 0.27787 | 0.27787 | 0.27787 | 0.0 | 1.50 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.01 Other | | 0.7103 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503242 -491.38401 -491.38401 -224.38521 626.01568 -218.5942 -1080.5771 -491.38401 0 503300 -491.38655 -491.38655 -30.080673 -72.958652 -21.851714 4.5683458 -491.38655 0 503400 -491.38665 -491.38665 -0.99331748 -1.5376079 -1.6252341 0.18288961 -491.38665 0 503500 -491.38665 -491.38665 -0.6133334 -1.8816274 -0.93788967 0.97951687 -491.38665 0 503600 -491.38665 -491.38665 0.72613266 0.76764727 1.0088758 0.4018749 -491.38665 0 503700 -491.38665 -491.38665 -0.067124862 -0.070793031 -0.46128564 0.33070409 -491.38665 0 503800 -491.38665 -491.38665 -0.16026008 -0.1261053 -0.21233885 -0.1423361 -491.38665 0 503900 -491.38665 -491.38665 0.16679387 0.42400265 -0.13132269 0.20770165 -491.38665 0 504000 -491.38665 -491.38665 -0.0063925815 -0.0064768064 -0.0066421131 -0.0060588249 -491.38665 0 504100 -491.38665 -491.38665 -3.0557515e-05 -2.4742746e-06 -2.3215485e-05 -6.5982785e-05 -491.38665 0 504200 -491.38665 -491.38665 -1.6943034e-07 2.1627892e-07 -6.2171543e-07 -1.0285451e-07 -491.38665 0 504300 -491.38665 -491.38665 3.104659e-09 7.3400456e-09 -1.7166229e-09 3.6905544e-09 -491.38665 0 504323 -491.38665 -491.38665 -1.0412675e-09 -1.4890475e-08 -1.1570299e-08 2.3336971e-08 -491.38665 0 Loop time of 36.5006 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.384010221 -491.38665219 -491.38665219 Force two-norm initial, final = 1.04506 2.38634e-11 Force max component initial, final = 0.85564 1.84817e-11 Final line search alpha, max atom move = 1 1.84817e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.574 | 33.574 | 33.574 | 0.0 | 91.98 Neigh | 0.6433 | 0.6433 | 0.6433 | 0.0 | 1.76 Comm | 0.85605 | 0.85605 | 0.85605 | 0.0 | 2.35 Output | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.00 Modify | 0.0030353 | 0.0030353 | 0.0030353 | 0.0 | 0.01 Other | | 1.424 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504323 -491.46333 -491.46333 -157.8961 470.79679 -182.35378 -762.13132 -491.46333 0 504400 -491.46466 -491.46466 20.233986 -10.676253 14.091176 57.287036 -491.46466 0 504500 -491.46468 -491.46468 0.69746471 2.3394566 0.63803804 -0.8851005 -491.46468 0 504600 -491.46468 -491.46468 -1.5400929 -1.5433126 -1.2142781 -1.8626881 -491.46468 0 504700 -491.46468 -491.46468 -0.70943743 -0.88201938 -0.49457372 -0.75171919 -491.46468 0 504800 -491.46468 -491.46468 -0.0062571452 0.018476792 0.0097411373 -0.046989365 -491.46468 0 504900 -491.46468 -491.46468 3.5116459e-05 6.8319178e-05 6.984303e-05 -3.2812832e-05 -491.46468 0 505000 -491.46468 -491.46468 2.2118126e-05 3.1923815e-06 4.6113681e-05 1.7048317e-05 -491.46468 0 505100 -491.46468 -491.46468 -6.2623738e-08 -4.835595e-07 6.5036152e-08 2.3065213e-07 -491.46468 0 505200 -491.46468 -491.46468 1.7242221e-08 1.8948199e-08 3.036051e-08 2.4179553e-09 -491.46468 0 505234 -491.46468 -491.46468 7.7238376e-09 -1.1273917e-08 -2.1712641e-09 3.6616694e-08 -491.46468 0 Loop time of 30.7198 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.463331488 -491.464678615 -491.464678615 Force two-norm initial, final = 0.75277 3.11121e-11 Force max component initial, final = 0.603399 2.89934e-11 Final line search alpha, max atom move = 1 2.89934e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.728 | 27.728 | 27.728 | 0.0 | 90.26 Neigh | 0.65644 | 0.65644 | 0.65644 | 0.0 | 2.14 Comm | 0.77658 | 0.77658 | 0.77658 | 0.0 | 2.53 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0024667 | 0.0024667 | 0.0024667 | 0.0 | 0.01 Other | | 1.556 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505234 -491.50001 -491.50001 -72.98878 264.26173 -131.83176 -351.39631 -491.50001 0 505300 -491.50032 -491.50032 0.7203126 2.5511842 6.6327823 -7.0230287 -491.50032 0 505400 -491.50033 -491.50033 -3.7022214 -3.5636164 -3.3558438 -4.1872041 -491.50033 0 505500 -491.50034 -491.50034 0.45079637 -0.03097178 -0.16973179 1.5530927 -491.50034 0 505600 -491.50034 -491.50034 0.07353584 0.052694216 0.059250845 0.10866246 -491.50034 0 505700 -491.50034 -491.50034 -0.0018803009 -0.0011824608 -0.0028581475 -0.0016002942 -491.50034 0 505800 -491.50034 -491.50034 -0.00024638316 -0.00014890174 -0.00047261405 -0.00011763368 -491.50034 0 505900 -491.50034 -491.50034 -2.767576e-06 -6.8401888e-07 -8.7570978e-06 1.1383887e-06 -491.50034 0 505952 -491.50034 -491.50034 -4.3374006e-08 -1.5914077e-07 6.4287806e-08 -3.5269058e-08 -491.50034 0 Loop time of 24.2248 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.500013625 -491.500335826 -491.500335826 Force two-norm initial, final = 0.377014 1.3951e-10 Force max component initial, final = 0.278183 1.25963e-10 Final line search alpha, max atom move = 1 1.25963e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.872 | 21.872 | 21.872 | 0.0 | 90.29 Neigh | 0.57085 | 0.57085 | 0.57085 | 0.0 | 2.36 Comm | 0.53026 | 0.53026 | 0.53026 | 0.0 | 2.19 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0019784 | 0.0019784 | 0.0019784 | 0.0 | 0.01 Other | | 1.249 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 505952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505952 -491.4884 -491.4884 24.362321 27.405144 -70.025089 115.70691 -491.4884 0 506000 -491.48846 -491.48846 -2.2401436 -1.6232106 -2.9168752 -2.1803451 -491.48846 0 506100 -491.48847 -491.48847 0.16778001 0.12967685 -1.3515129 1.7251761 -491.48847 0 506200 -491.48847 -491.48847 -0.13283868 -0.030083805 -0.088029066 -0.28040317 -491.48847 0 506300 -491.48847 -491.48847 0.29316254 0.2433008 0.2687565 0.3674303 -491.48847 0 506400 -491.48847 -491.48847 -0.0015138179 -0.0022769556 -0.0013007947 -0.00096370344 -491.48847 0 506500 -491.48847 -491.48847 -1.8575169e-07 4.7240962e-07 -4.7960919e-07 -5.5005552e-07 -491.48847 0 506600 -491.48847 -491.48847 -1.719265e-08 6.3605893e-08 -1.3117006e-07 1.5986212e-08 -491.48847 0 506630 -491.48847 -491.48847 -6.7596361e-09 1.5854209e-09 -1.0564739e-08 -1.1299591e-08 -491.48847 0 Loop time of 22.5121 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.488396809 -491.488465409 -491.488465409 Force two-norm initial, final = 0.119423 1.54566e-11 Force max component initial, final = 0.0915954 8.94479e-12 Final line search alpha, max atom move = 1 8.94479e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.645 | 20.645 | 20.645 | 0.0 | 91.71 Neigh | 0.19472 | 0.19472 | 0.19472 | 0.0 | 0.86 Comm | 0.42437 | 0.42437 | 0.42437 | 0.0 | 1.89 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 0.01 Other | | 1.246 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 19 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 : 506630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506630 -491.42881 -491.42881 121.01963 -212.25401 -8.218664 583.53156 -491.42881 0 506700 -491.42958 -491.42958 -16.8553 -31.455329 -34.735429 15.624857 -491.42958 0 506800 -491.42959 -491.42959 -1.2917596 -3.6995467 2.5295762 -2.7053083 -491.42959 0 506900 -491.42959 -491.42959 -0.043521862 -0.076778146 -0.0051322221 -0.048655219 -491.42959 0 507000 -491.42959 -491.42959 -0.00067139383 0.010840958 -0.0036948496 -0.0091602897 -491.42959 0 507100 -491.42959 -491.42959 -1.9500146e-07 1.8532761e-07 -2.0864006e-07 -5.6169193e-07 -491.42959 0 507200 -491.42959 -491.42959 -7.4344854e-09 -6.0100519e-09 -8.8976525e-09 -7.395752e-09 -491.42959 0 507216 -491.42959 -491.42959 -1.7573268e-08 -5.0627477e-09 -1.9624879e-08 -2.8032177e-08 -491.42959 0 Loop time of 19.7034 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.42880763 -491.429585976 -491.429585976 Force two-norm initial, final = 0.51777 2.89578e-11 Force max component initial, final = 0.461939 2.21893e-11 Final line search alpha, max atom move = 1 2.21893e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.063 | 18.063 | 18.063 | 0.0 | 91.68 Neigh | 0.36416 | 0.36416 | 0.36416 | 0.0 | 1.85 Comm | 0.46576 | 0.46576 | 0.46576 | 0.0 | 2.36 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.021962 | 0.021962 | 0.021962 | 0.0 | 0.11 Other | | 0.7879 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507216 -491.32753 -491.32753 212.35677 -429.61831 53.61922 1013.0694 -491.32753 0 507300 -491.3297 -491.3297 -1.6620655 -5.045507 8.5734641 -8.5141537 -491.3297 0 507400 -491.32972 -491.32972 2.2301455 -0.95058372 4.7468117 2.8942086 -491.32972 0 507500 -491.32973 -491.32973 0.65638788 0.066245374 3.5120593 -1.609141 -491.32973 0 507600 -491.32973 -491.32973 -0.30944178 0.31789738 -1.1658441 -0.080378634 -491.32973 0 507700 -491.32973 -491.32973 0.014633187 -0.041637116 0.036701641 0.048835037 -491.32973 0 507800 -491.32973 -491.32973 0.00033598666 0.0036083196 -0.00097228036 -0.0016280793 -491.32973 0 507900 -491.32973 -491.32973 -0.00016927 -0.00046694214 0.00053172334 -0.00057259119 -491.32973 0 508000 -491.32973 -491.32973 -6.0720968e-07 -7.7249324e-07 -2.62837e-07 -7.8629881e-07 -491.32973 0 508100 -491.32973 -491.32973 -4.2841757e-10 -6.2306884e-09 1.4238675e-09 3.5215681e-09 -491.32973 0 508159 -491.32973 -491.32973 -8.3201976e-09 -1.4180022e-08 -3.8389905e-09 -6.9415798e-09 -491.32973 0 Loop time of 31.7639 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 = -491.327527382 -491.329725726 -491.329725726 Force two-norm initial, final = 0.91422 1.36928e-11 Force max component initial, final = 0.80203 1.12297e-11 Final line search alpha, max atom move = 1 1.12297e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.919 | 28.919 | 28.919 | 0.0 | 91.04 Neigh | 0.64374 | 0.64374 | 0.64374 | 0.0 | 2.03 Comm | 0.592 | 0.592 | 0.592 | 0.0 | 1.86 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.022971 | 0.022971 | 0.022971 | 0.0 | 0.07 Other | | 1.586 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 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 : 508159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508159 -491.19526 -491.19526 274.16763 -609.98344 96.850738 1335.6356 -491.19526 0 508200 -491.19882 -491.19882 12.42588 21.391809 -12.594073 28.479905 -491.19882 0 508300 -491.199 -491.199 -2.1027054 -4.9028555 0.31527532 -1.7205362 -491.199 0 508400 -491.199 -491.199 -1.8015489 0.18987416 -4.5328926 -1.0616282 -491.199 0 508500 -491.199 -491.199 -2.9628757 -3.3403361 -6.1066887 0.55839764 -491.199 0 508600 -491.199 -491.199 0.33805565 0.47307476 0.27769234 0.26339987 -491.199 0 508700 -491.19901 -491.19901 -0.053937854 -0.16737078 0.34521296 -0.33965574 -491.19901 0 508800 -491.19901 -491.19901 0.0021140344 0.021520882 -0.060892122 0.045713343 -491.19901 0 508844 -491.19901 -491.19901 -0.028512798 -0.012918794 -0.040853281 -0.031766319 -491.19901 0 Loop time of 23.2167 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.195263175 -491.199005028 -491.199005028 Force two-norm initial, final = 1.21956 5.11147e-05 Force max component initial, final = 1.05753 3.23492e-05 Final line search alpha, max atom move = 1 3.23492e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.089 | 21.089 | 21.089 | 0.0 | 90.83 Neigh | 0.48791 | 0.48791 | 0.48791 | 0.0 | 2.10 Comm | 0.49117 | 0.49117 | 0.49117 | 0.0 | 2.12 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.01 Other | | 1.147 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 508844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508844 -491.0445 -491.0445 320.13961 -725.95713 130.33264 1556.0433 -491.0445 0 508900 -491.04921 -491.04921 3.1416197 80.235376 -108.85699 38.046473 -491.04921 0 509000 -491.04938 -491.04938 -2.2253938 -5.2021254 -15.059648 13.585592 -491.04938 0 509100 -491.0494 -491.0494 2.6201304 4.5943313 -1.5042458 4.7703056 -491.0494 0 509200 -491.0494 -491.0494 -0.92559327 -2.3999572 -0.42986093 0.053038338 -491.0494 0 509300 -491.0494 -491.0494 -0.00048698638 -0.00014659001 -0.0022443894 0.00093002027 -491.0494 0 509400 -491.0494 -491.0494 -8.1759046e-05 -6.111685e-05 -5.9320458e-05 -0.00012483983 -491.0494 0 509500 -491.0494 -491.0494 8.1910218e-06 1.3100398e-06 1.2658987e-05 1.0604039e-05 -491.0494 0 509600 -491.0494 -491.0494 2.4521266e-08 3.0133783e-08 3.4973401e-08 8.4566144e-09 -491.0494 0 509661 -491.0494 -491.0494 -3.376141e-09 -3.6673485e-09 -2.1525196e-09 -4.308555e-09 -491.0494 0 Loop time of 28.6891 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.044503827 -491.049399924 -491.049399924 Force two-norm initial, final = 1.4254 9.57169e-12 Force max component initial, final = 1.23225 3.41141e-12 Final line search alpha, max atom move = 1 3.41141e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.162 | 25.162 | 25.162 | 0.0 | 87.71 Neigh | 1.6775 | 1.6775 | 1.6775 | 0.0 | 5.85 Comm | 0.64396 | 0.64396 | 0.64396 | 0.0 | 2.24 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.002049 | 0.002049 | 0.002049 | 0.0 | 0.01 Other | | 1.203 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509661 -490.9676 -490.9676 172.33019 -9.4125175 -303.98518 830.38826 -490.9676 0 509700 -490.9689 -490.9689 -37.923947 -63.041477 22.946616 -73.676981 -490.9689 0 509800 -490.96897 -490.96897 1.8122429 0.19812908 1.8805523 3.3580472 -490.96897 0 509900 -490.96897 -490.96897 -0.23784532 -2.0744359 0.54156653 0.81933337 -490.96897 0 510000 -490.96897 -490.96897 -0.33935454 -0.73072481 -0.1384545 -0.14888432 -490.96897 0 510100 -490.96897 -490.96897 -0.00066291415 0.0054699396 -0.0058948199 -0.0015638621 -490.96897 0 510200 -490.96897 -490.96897 -8.7525293e-06 -4.6291598e-05 -3.6471679e-05 5.6505688e-05 -490.96897 0 510300 -490.96897 -490.96897 -2.6766912e-07 2.7003073e-06 -3.3450428e-06 -1.5827185e-07 -490.96897 0 510362 -490.96897 -490.96897 1.038938e-09 -3.7915835e-08 2.7155186e-08 1.3877463e-08 -490.96897 0 Loop time of 23.8327 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.967601267 -490.968972966 -490.968972966 Force two-norm initial, final = 0.734102 4.3491e-11 Force max component initial, final = 0.657726 3.00352e-11 Final line search alpha, max atom move = 1 3.00352e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.782 | 21.782 | 21.782 | 0.0 | 91.39 Neigh | 0.61899 | 0.61899 | 0.61899 | 0.0 | 2.60 Comm | 0.42369 | 0.42369 | 0.42369 | 0.0 | 1.78 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.038372 | 0.038372 | 0.038372 | 0.0 | 0.16 Other | | 0.9697 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510362 -490.79634 -490.79634 364.99362 -766.8115 87.723276 1774.0691 -490.79634 0 510400 -490.80204 -490.80204 -26.927039 -88.251522 75.658978 -68.188574 -490.80204 0 510500 -490.80239 -490.80239 -0.39355501 1.9401089 -5.090703 1.969929 -490.80239 0 510600 -490.8024 -490.8024 -3.3373402 -4.9809037 1.4906176 -6.5217343 -490.8024 0 510700 -490.8024 -490.8024 1.2971102 3.195512 -0.11604691 0.81186557 -490.8024 0 510800 -490.8024 -490.8024 0.088468364 -0.26395464 0.63972849 -0.11036876 -490.8024 0 510845 -490.8024 -490.8024 -0.023591767 -0.01063185 -0.051108267 -0.0090351843 -490.8024 0 Loop time of 16.941 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.796342 -490.802397239 -490.802397239 Force two-norm initial, final = 1.60189 4.49362e-05 Force max component initial, final = 1.40534 4.04909e-05 Final line search alpha, max atom move = 1 4.04909e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.825 | 14.825 | 14.825 | 0.0 | 87.51 Neigh | 1.0343 | 1.0343 | 1.0343 | 0.0 | 6.11 Comm | 0.2117 | 0.2117 | 0.2117 | 0.0 | 1.25 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.01 Other | | 0.8685 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510845 -490.63642 -490.63642 352.47316 -763.88237 98.605262 1722.6966 -490.63642 0 510900 -490.6419 -490.6419 -21.708121 4.4394936 -73.004694 3.4408385 -490.6419 0 511000 -490.64201 -490.64201 -8.9177912 -11.948566 0.69550662 -15.500314 -490.64201 0 511100 -490.64201 -490.64201 -0.52056932 1.2706881 -1.7593458 -1.0730503 -490.64201 0 511200 -490.64202 -490.64202 0.63736455 0.52434855 0.83983801 0.54790708 -490.64202 0 511300 -490.64202 -490.64202 -0.020863653 -0.4059852 0.011484233 0.33191001 -490.64202 0 511400 -490.64202 -490.64202 -0.0069907738 0.084021029 -0.011240252 -0.093753099 -490.64202 0 511500 -490.64202 -490.64202 -0.0064256001 -0.010657032 0.015900406 -0.024520175 -490.64202 0 511600 -490.64202 -490.64202 0.0010411681 0.00023955996 0.0018856866 0.00099825768 -490.64202 0 511700 -490.64202 -490.64202 -7.5618478e-08 -6.455401e-07 -3.7460165e-06 4.1647012e-06 -490.64202 0 511800 -490.64202 -490.64202 7.0538565e-09 -9.1298543e-09 1.9721255e-09 2.8319298e-08 -490.64202 0 511801 -490.64202 -490.64202 -7.1961534e-09 -2.8865517e-08 6.6934113e-08 -5.9657056e-08 -490.64202 0 Loop time of 32.7344 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.636415454 -490.642015137 -490.642015137 Force two-norm initial, final = 1.56141 7.94598e-11 Force max component initial, final = 1.36496 5.30414e-11 Final line search alpha, max atom move = 1 5.30414e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.538 | 29.538 | 29.538 | 0.0 | 90.24 Neigh | 1.012 | 1.012 | 1.012 | 0.0 | 3.09 Comm | 0.67086 | 0.67086 | 0.67086 | 0.0 | 2.05 Output | 0.02093 | 0.02093 | 0.02093 | 0.0 | 0.06 Modify | 0.0022984 | 0.0022984 | 0.0022984 | 0.0 | 0.01 Other | | 1.49 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511801 -490.4913 -490.4913 324.55686 -712.11412 99.545623 1586.2391 -490.4913 0 511900 -490.49593 -490.49593 5.4093162 -11.418245 31.626666 -3.9804718 -490.49593 0 512000 -490.49595 -490.49595 0.91927454 2.7223462 -1.6799432 1.7154206 -490.49595 0 512100 -490.49595 -490.49595 -1.0771102 -2.1768932 -0.26598027 -0.78845698 -490.49595 0 512200 -490.49595 -490.49595 0.026730813 -0.021852883 0.079228198 0.022817124 -490.49595 0 512300 -490.49595 -490.49595 -0.14970148 -0.14434683 -0.11958387 -0.18517376 -490.49595 0 512400 -490.49595 -490.49595 -0.00062396551 -0.00044782952 -0.00035996774 -0.0010640993 -490.49595 0 512500 -490.49595 -490.49595 -2.7878422e-06 -6.055972e-07 5.4115629e-08 -7.812045e-06 -490.49595 0 512600 -490.49595 -490.49595 7.6751692e-08 8.3845696e-08 9.3140095e-08 5.3269285e-08 -490.49595 0 512700 -490.49595 -490.49595 -1.1082827e-08 -1.2439992e-08 -1.9998175e-08 -8.1031371e-10 -490.49595 0 512763 -490.49595 -490.49595 1.0343067e-08 1.8581589e-08 -3.3328631e-09 1.5780473e-08 -490.49595 0 Loop time of 32.8284 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.491299112 -490.495946327 -490.495946327 Force two-norm initial, final = 1.43993 2.23671e-11 Force max component initial, final = 1.25713 1.47329e-11 Final line search alpha, max atom move = 1 1.47329e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.02 | 30.02 | 30.02 | 0.0 | 91.44 Neigh | 0.76619 | 0.76619 | 0.76619 | 0.0 | 2.33 Comm | 0.6786 | 0.6786 | 0.6786 | 0.0 | 2.07 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.0022473 | 0.0022473 | 0.0022473 | 0.0 | 0.01 Other | | 1.361 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512763 -490.36697 -490.36697 279.72883 -624.45544 91.560585 1372.0814 -490.36697 0 512800 -490.37022 -490.37022 11.499837 10.265719 12.414763 11.81903 -490.37022 0 512900 -490.3704 -490.3704 7.1776056 8.5116644 3.703001 9.3181513 -490.3704 0 513000 -490.3704 -490.3704 0.43091085 0.28377642 0.3052184 0.70373774 -490.3704 0 513100 -490.3704 -490.3704 -0.0085125513 -0.0083150883 -0.0048492927 -0.012373273 -490.3704 0 513200 -490.3704 -490.3704 -5.9436201e-07 4.2459635e-05 -6.8666636e-05 2.4423916e-05 -490.3704 0 513300 -490.3704 -490.3704 -4.6535899e-08 6.0913966e-08 -2.3431685e-07 3.3795182e-08 -490.3704 0 513396 -490.3704 -490.3704 -1.6996299e-08 -9.2058578e-09 -1.534551e-08 -2.6437531e-08 -490.3704 0 Loop time of 21.628 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 = -490.366971805 -490.37040381 -490.37040381 Force two-norm initial, final = 1.248 3.58575e-11 Force max component initial, final = 1.08765 2.09548e-11 Final line search alpha, max atom move = 1 2.09548e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.754 | 19.754 | 19.754 | 0.0 | 91.34 Neigh | 0.38968 | 0.38968 | 0.38968 | 0.0 | 1.80 Comm | 0.54238 | 0.54238 | 0.54238 | 0.0 | 2.51 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.01 Other | | 0.94 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 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 : 513396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513396 -490.26768 -490.26768 228.39426 -499.26504 80.350603 1104.0972 -490.26768 0 513400 -490.26912 -490.26912 229.66817 425.55911 -83.448458 346.89387 -490.26912 0 513500 -490.26988 -490.26988 0.99602235 -6.8372564 3.7296045 6.0957189 -490.26988 0 513600 -490.26989 -490.26989 0.33236639 -0.013981886 -0.21932791 1.230409 -490.26989 0 513700 -490.26989 -490.26989 0.7309616 0.62273493 0.79249118 0.7776587 -490.26989 0 513800 -490.26989 -490.26989 -0.00025948976 -0.000222191 -0.00030494838 -0.0002513299 -490.26989 0 513900 -490.26989 -490.26989 1.5908256e-07 6.3613181e-07 4.6332315e-07 -6.2220728e-07 -490.26989 0 513971 -490.26989 -490.26989 -3.3609654e-08 -3.040415e-08 -2.7975195e-08 -4.2449618e-08 -490.26989 0 Loop time of 19.8736 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 = -490.26768114 -490.269887245 -490.269887245 Force two-norm initial, final = 1.00334 4.71769e-11 Force max component initial, final = 0.875385 3.36537e-11 Final line search alpha, max atom move = 1 3.36537e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.782 | 17.782 | 17.782 | 0.0 | 89.48 Neigh | 0.66839 | 0.66839 | 0.66839 | 0.0 | 3.36 Comm | 0.31416 | 0.31416 | 0.31416 | 0.0 | 1.58 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.017653 | 0.017653 | 0.017653 | 0.0 | 0.09 Other | | 1.091 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513971 -490.1963 -490.1963 162.94003 -362.66581 56.142544 795.34336 -490.1963 0 514000 -490.19737 -490.19737 -56.302639 -89.678327 -60.654578 -18.575011 -490.19737 0 514100 -490.19745 -490.19745 -0.019380941 -0.76548767 -0.64692619 1.354271 -490.19745 0 514200 -490.19745 -490.19745 0.87017079 1.2092368 0.82002093 0.58125468 -490.19745 0 514300 -490.19745 -490.19745 0.021330096 0.013423802 0.028638291 0.021928194 -490.19745 0 514400 -490.19745 -490.19745 1.9590134e-05 -1.8340243e-05 -1.1472996e-05 8.8583642e-05 -490.19745 0 514500 -490.19745 -490.19745 -1.3679426e-06 -1.2881959e-06 -1.559592e-06 -1.2560398e-06 -490.19745 0 514588 -490.19745 -490.19745 -1.0424437e-08 -1.784195e-08 -9.065583e-09 -4.3657773e-09 -490.19745 0 Loop time of 20.9802 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.196302159 -490.197453908 -490.197453908 Force two-norm initial, final = 0.72376 1.97038e-11 Force max component initial, final = 0.63069 1.41513e-11 Final line search alpha, max atom move = 1 1.41513e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.967 | 18.967 | 18.967 | 0.0 | 90.40 Neigh | 0.54842 | 0.54842 | 0.54842 | 0.0 | 2.61 Comm | 0.37316 | 0.37316 | 0.37316 | 0.0 | 1.78 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.01 Other | | 1.09 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514588 -490.15464 -490.15464 98.010121 -211.70259 34.966168 470.76678 -490.15464 0 514600 -490.15496 -490.15496 7.8323112 -29.671039 99.876781 -46.708809 -490.15496 0 514700 -490.15504 -490.15504 -1.1805894 -1.8613277 -0.4573558 -1.2230848 -490.15504 0 514800 -490.15504 -490.15504 1.5442118 3.0204323 1.0599075 0.55229563 -490.15504 0 514900 -490.15504 -490.15504 0.59714647 0.33940133 0.7420509 0.70998717 -490.15504 0 515000 -490.15504 -490.15504 -0.00044047669 -0.040125191 -0.21672778 0.25553154 -490.15504 0 515100 -490.15504 -490.15504 -0.00098783243 -0.0010611665 -0.00070395448 -0.0011983764 -490.15504 0 515200 -490.15504 -490.15504 -3.1954292e-05 -5.3494787e-05 -0.00010275476 6.0386667e-05 -490.15504 0 515300 -490.15504 -490.15504 -6.7396146e-08 1.0098874e-06 -1.5538948e-06 3.4181899e-07 -490.15504 0 515400 -490.15504 -490.15504 3.4866195e-08 -2.5840969e-08 8.670492e-08 4.3734633e-08 -490.15504 0 515456 -490.15504 -490.15504 -2.2478232e-09 -2.3660199e-09 8.9462127e-10 -5.272071e-09 -490.15504 0 Loop time of 29.1585 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.154635878 -490.155043405 -490.155043405 Force two-norm initial, final = 0.427617 6.70438e-12 Force max component initial, final = 0.373351 4.181e-12 Final line search alpha, max atom move = 1 4.181e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.81 | 26.81 | 26.81 | 0.0 | 91.95 Neigh | 0.29237 | 0.29237 | 0.29237 | 0.0 | 1.00 Comm | 0.70729 | 0.70729 | 0.70729 | 0.0 | 2.43 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 0.01 Other | | 1.346 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 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 : 515456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515456 -490.14362 -490.14362 24.891934 -57.111035 6.9676631 124.81918 -490.14362 0 515500 -490.14366 -490.14366 -11.057656 -2.4485486 -19.942996 -10.781424 -490.14366 0 515600 -490.14366 -490.14366 0.29852866 -0.29256093 1.239495 -0.051348127 -490.14366 0 515700 -490.14366 -490.14366 0.2932748 0.84042182 0.10152983 -0.062127244 -490.14366 0 515800 -490.14366 -490.14366 0.026963478 0.033070563 -0.010609603 0.058429473 -490.14366 0 515900 -490.14366 -490.14366 -0.00011126264 -0.00031473094 7.7044502e-05 -9.6101472e-05 -490.14366 0 516000 -490.14366 -490.14366 -3.7967944e-07 4.0352925e-06 1.3137833e-06 -6.4881141e-06 -490.14366 0 516100 -490.14366 -490.14366 9.2931743e-09 8.2984079e-09 1.0479935e-08 9.1011802e-09 -490.14366 0 516200 -490.14366 -490.14366 1.0338368e-08 -5.1936269e-09 1.3876688e-08 2.2332043e-08 -490.14366 0 516210 -490.14366 -490.14366 -6.1719292e-09 -2.1631659e-08 -1.1091081e-08 1.4206953e-08 -490.14366 0 Loop time of 25.0223 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 = -490.143616232 -490.143660687 -490.143660687 Force two-norm initial, final = 0.116056 2.27861e-11 Force max component initial, final = 0.0989973 1.71572e-11 Final line search alpha, max atom move = 1 1.71572e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.853 | 22.853 | 22.853 | 0.0 | 91.33 Neigh | 0.056144 | 0.056144 | 0.056144 | 0.0 | 0.22 Comm | 0.67114 | 0.67114 | 0.67114 | 0.0 | 2.68 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 0.01 Other | | 1.44 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516210 -490.16346 -490.16346 -41.696547 102.56378 -14.178002 -213.47542 -490.16346 0 516300 -490.16356 -490.16356 -0.20789299 0.23068914 -0.94429236 0.089924244 -490.16356 0 516400 -490.16356 -490.16356 1.0047797 -0.70727258 -0.13177625 3.8533881 -490.16356 0 516500 -490.16356 -490.16356 -0.063875315 -0.11383128 -0.17216585 0.094371187 -490.16356 0 516600 -490.16356 -490.16356 0.024112546 0.097090211 0.057156224 -0.081908797 -490.16356 0 516700 -490.16356 -490.16356 0.0008090536 0.00076172189 0.00098864113 0.00067679778 -490.16356 0 516800 -490.16356 -490.16356 2.4816143e-05 0.00013718042 -0.00013949574 7.6763743e-05 -490.16356 0 516900 -490.16356 -490.16356 1.9210915e-07 1.470289e-06 1.417371e-06 -2.3113325e-06 -490.16356 0 516940 -490.16356 -490.16356 -6.2840008e-07 -6.6975993e-07 -6.5156367e-07 -5.6387663e-07 -490.16356 0 Loop time of 24.4945 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 = -490.163456991 -490.163557199 -490.163557199 Force two-norm initial, final = 0.197331 9.09107e-10 Force max component initial, final = 0.169316 5.31182e-10 Final line search alpha, max atom move = 1 5.31182e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.584 | 22.584 | 22.584 | 0.0 | 92.20 Neigh | 0.26633 | 0.26633 | 0.26633 | 0.0 | 1.09 Comm | 0.55699 | 0.55699 | 0.55699 | 0.0 | 2.27 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.01 Other | | 1.085 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 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 : 516940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516940 -490.2137 -490.2137 -110.23489 253.8056 -38.758528 -545.75176 -490.2137 0 517000 -490.21425 -490.21425 -13.152243 -20.364361 -9.5935501 -9.4988167 -490.21425 0 517100 -490.21427 -490.21427 -3.9765323 -4.51102 -5.0968276 -2.3217492 -490.21427 0 517200 -490.21427 -490.21427 0.3805741 0.20915436 0.69099062 0.24157733 -490.21427 0 517300 -490.21427 -490.21427 -0.00023983343 0.001071582 0.00087394644 -0.0026650288 -490.21427 0 517400 -490.21427 -490.21427 -1.8596001e-05 -3.4042717e-05 -2.5154071e-05 3.4087846e-06 -490.21427 0 517500 -490.21427 -490.21427 -5.8974456e-08 1.0995779e-07 -2.2836406e-07 -5.8517095e-08 -490.21427 0 517570 -490.21427 -490.21427 -5.6304237e-09 -6.2805635e-09 -6.1886321e-09 -4.4220755e-09 -490.21427 0 Loop time of 21.2489 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 = -490.213703475 -490.214265915 -490.214265915 Force two-norm initial, final = 0.498348 1.03516e-11 Force max component initial, final = 0.432844 4.98045e-12 Final line search alpha, max atom move = 1 4.98045e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.277 | 19.277 | 19.277 | 0.0 | 90.72 Neigh | 0.42036 | 0.42036 | 0.42036 | 0.0 | 1.98 Comm | 0.34324 | 0.34324 | 0.34324 | 0.0 | 1.62 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.01 Other | | 1.206 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517570 -490.29317 -490.29317 -171.11508 394.88487 -57.887403 -850.3427 -490.29317 0 517600 -490.29442 -490.29442 -10.689487 -30.02951 -29.233642 27.19469 -490.29442 0 517700 -490.29454 -490.29454 -21.142154 -14.212709 -22.273302 -26.940449 -490.29454 0 517800 -490.29454 -490.29454 -0.8479007 -3.5840769 1.3179724 -0.27759752 -490.29454 0 517900 -490.29454 -490.29454 0.82003686 0.24310063 2.291824 -0.074814019 -490.29454 0 518000 -490.29455 -490.29455 0.044080447 0.026592948 0.058687116 0.046961277 -490.29455 0 518100 -490.29455 -490.29455 9.6787637e-05 0.0026050611 0.00047560416 -0.0027903023 -490.29455 0 518200 -490.29455 -490.29455 -4.5353852e-06 2.3283668e-05 -5.7096753e-06 -3.1180148e-05 -490.29455 0 518300 -490.29455 -490.29455 -1.340709e-07 -3.6368093e-07 5.0124437e-08 -8.8656202e-08 -490.29455 0 518400 -490.29455 -490.29455 -1.6635708e-09 -8.7943516e-10 -8.1454399e-09 4.0341627e-09 -490.29455 0 518500 -490.29455 -490.29455 2.7772832e-09 -4.938856e-10 -8.9780678e-10 9.7235421e-09 -490.29455 0 518558 -490.29455 -490.29455 -5.1441877e-09 -2.2728157e-09 -1.1415251e-08 -1.7444964e-09 -490.29455 0 Loop time of 34.5554 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 = -490.293174794 -490.294545015 -490.294545015 Force two-norm initial, final = 0.776048 9.88972e-12 Force max component initial, final = 0.674365 9.05222e-12 Final line search alpha, max atom move = 1 9.05222e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.357 | 30.357 | 30.357 | 0.0 | 87.85 Neigh | 1.8339 | 1.8339 | 1.8339 | 0.0 | 5.31 Comm | 0.78411 | 0.78411 | 0.78411 | 0.0 | 2.27 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.00 Modify | 0.0024104 | 0.0024104 | 0.0024104 | 0.0 | 0.01 Other | | 1.578 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518558 -490.39972 -490.39972 -230.7337 519.1794 -78.653857 -1132.7266 -490.39972 0 518600 -490.40203 -490.40203 6.4912821 -3.3364126 10.533887 12.276371 -490.40203 0 518700 -490.40216 -490.40216 -13.152215 -18.975344 -26.221152 5.7398507 -490.40216 0 518800 -490.40216 -490.40216 -2.313047 -1.0445818 -2.7507487 -3.1438104 -490.40216 0 518900 -490.40216 -490.40216 -0.03255548 0.071314353 -0.022457945 -0.14652285 -490.40216 0 519000 -490.40216 -490.40216 -0.00075263814 0.00079269649 -0.00021389571 -0.0028367152 -490.40216 0 519100 -490.40216 -490.40216 -2.1591847e-05 -2.1907972e-05 -2.0979496e-05 -2.1888073e-05 -490.40216 0 519200 -490.40216 -490.40216 -9.6945741e-09 -6.8276244e-07 7.2943511e-07 -7.5756394e-08 -490.40216 0 519300 -490.40216 -490.40216 1.6191313e-08 6.7946201e-08 -6.6959488e-09 -1.2676314e-08 -490.40216 0 519384 -490.40216 -490.40216 -5.5685794e-09 -2.6811268e-09 -7.3281931e-09 -6.6964183e-09 -490.40216 0 Loop time of 28.333 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.399716069 -490.402163554 -490.402163554 Force two-norm initial, final = 1.03125 9.74436e-12 Force max component initial, final = 0.898197 5.81035e-12 Final line search alpha, max atom move = 1 5.81035e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.736 | 25.736 | 25.736 | 0.0 | 90.83 Neigh | 0.73743 | 0.73743 | 0.73743 | 0.0 | 2.60 Comm | 0.49692 | 0.49692 | 0.49692 | 0.0 | 1.75 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 0.01 Other | | 1.36 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519384 -490.53009 -490.53009 -281.42712 615.45982 -89.484033 -1370.2572 -490.53009 0 519400 -490.53303 -490.53303 -375.89991 -345.14251 -485.63849 -296.91874 -490.53303 0 519500 -490.53372 -490.53372 -9.4509544 -5.2556611 6.8813794 -29.978582 -490.53372 0 519600 -490.53373 -490.53373 -0.51930973 -0.60764211 -1.9549305 1.0046434 -490.53373 0 519700 -490.53373 -490.53373 0.31521964 0.009459808 0.57232186 0.36387724 -490.53373 0 519800 -490.53373 -490.53373 0.014101581 0.0081266372 0.020984083 0.013194023 -490.53373 0 519900 -490.53373 -490.53373 7.5328636e-05 -6.1759995e-05 -0.00026137469 0.0005491206 -490.53373 0 520000 -490.53373 -490.53373 3.8604512e-08 1.8789256e-08 4.0809134e-07 -3.1106706e-07 -490.53373 0 520100 -490.53373 -490.53373 2.9472635e-09 5.1794241e-09 3.2275421e-09 4.3482433e-10 -490.53373 0 520200 -490.53373 -490.53373 -1.6723828e-09 3.0287145e-09 -6.4209955e-09 -1.6248674e-09 -490.53373 0 520230 -490.53373 -490.53373 -3.4810536e-11 1.1953752e-09 7.0621655e-09 -8.3619723e-09 -490.53373 0 Loop time of 28.9231 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.530093336 -490.533725974 -490.533725974 Force two-norm initial, final = 1.24327 9.26463e-12 Force max component initial, final = 1.08636 6.63026e-12 Final line search alpha, max atom move = 1 6.63026e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.355 | 26.355 | 26.355 | 0.0 | 91.12 Neigh | 0.64579 | 0.64579 | 0.64579 | 0.0 | 2.23 Comm | 0.55352 | 0.55352 | 0.55352 | 0.0 | 1.91 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0019953 | 0.0019953 | 0.0019953 | 0.0 | 0.01 Other | | 1.366 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71126 ave 71126 max 71126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71126 Ave neighs/atom = 613.155 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520230 -490.67956 -490.67956 -318.54679 684.90597 -96.222397 -1544.3239 -490.67956 0 520300 -490.68413 -490.68413 31.186262 13.58999 16.480505 63.48829 -490.68413 0 520400 -490.68428 -490.68428 34.152155 22.511474 34.956682 44.988309 -490.68428 0 520500 -490.68429 -490.68429 -1.1302954 -1.8352107 -0.62924183 -0.92643375 -490.68429 0 520600 -490.68429 -490.68429 0.098799079 -0.30751549 0.58605657 0.017856153 -490.68429 0 520700 -490.68429 -490.68429 -0.054656099 -0.034703381 -0.046099091 -0.083165825 -490.68429 0 520800 -490.68429 -490.68429 6.4568114e-05 -0.0037525731 0.0043677575 -0.00042148008 -490.68429 0 520900 -490.68429 -490.68429 0.00056022268 0.00065594849 0.00048331255 0.00054140701 -490.68429 0 520924 -490.68429 -490.68429 -1.8883717e-05 -4.3995591e-05 1.3446818e-05 -2.6102377e-05 -490.68429 0 Loop time of 24.5516 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 = -490.679555581 -490.684287963 -490.684287963 Force two-norm initial, final = 1.39892 1.04388e-07 Force max component initial, final = 1.22412 3.48575e-08 Final line search alpha, max atom move = 1 3.48575e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.615 | 21.615 | 21.615 | 0.0 | 88.04 Neigh | 1.1858 | 1.1858 | 1.1858 | 0.0 | 4.83 Comm | 0.56689 | 0.56689 | 0.56689 | 0.0 | 2.31 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.01 Other | | 1.182 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 120 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520924 -490.8417 -490.8417 -341.85404 716.10565 -92.016684 -1649.6511 -490.8417 0 521000 -490.84709 -490.84709 15.238907 -41.114108 40.144442 46.686388 -490.84709 0 521100 -490.84723 -490.84723 -2.0458148 -4.2231454 1.7026873 -3.6169864 -490.84723 0 521200 -490.84723 -490.84723 -1.9320789 -1.2993664 -2.9311493 -1.565721 -490.84723 0 521300 -490.84723 -490.84723 2.2398927e-05 0.038934831 -0.009913268 -0.028954367 -490.84723 0 521400 -490.84723 -490.84723 -0.00047367794 -0.001199588 0.00045924247 -0.00068068829 -490.84723 0 521500 -490.84723 -490.84723 -1.6761807e-06 1.8129802e-05 -2.1226481e-05 -1.9318626e-06 -490.84723 0 521600 -490.84723 -490.84723 7.0892361e-09 7.6759899e-08 -3.4584045e-08 -2.0908146e-08 -490.84723 0 521631 -490.84723 -490.84723 2.5807437e-08 6.066472e-08 2.0833919e-08 -4.0763289e-09 -490.84723 0 Loop time of 24.4795 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 = energy tolerance Energy initial, next-to-last, final = -490.841699654 -490.847228742 -490.847228742 Force two-norm initial, final = 1.48963 5.12271e-11 Force max component initial, final = 1.30732 4.80516e-11 Final line search alpha, max atom move = 1 4.80516e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.11 | 22.11 | 22.11 | 0.0 | 90.32 Neigh | 0.96228 | 0.96228 | 0.96228 | 0.0 | 3.93 Comm | 0.50166 | 0.50166 | 0.50166 | 0.0 | 2.05 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0016735 | 0.0016735 | 0.0016735 | 0.0 | 0.01 Other | | 0.9031 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521631 -491.00809 -491.00809 -343.23784 709.66207 -76.115228 -1663.2604 -491.00809 0 521700 -491.01376 -491.01376 -7.5018411 -64.434027 14.424388 27.504116 -491.01376 0 521800 -491.01386 -491.01386 1.2892697 1.362834 1.2071289 1.2978462 -491.01386 0 521900 -491.01387 -491.01387 -0.1284237 -0.2235754 -0.93498354 0.77328784 -491.01387 0 522000 -491.01387 -491.01387 0.85481559 0.15141401 1.5041385 0.90889429 -491.01387 0 522100 -491.01387 -491.01387 0.081198469 -0.042816983 0.20601167 0.080400723 -491.01387 0 522200 -491.01387 -491.01387 0.00063466166 -0.0046115208 -0.0047088842 0.01122439 -491.01387 0 522300 -491.01387 -491.01387 6.1870353e-05 0.00015705529 -8.2733275e-05 0.00011128904 -491.01387 0 522400 -491.01387 -491.01387 1.7049392e-09 9.309423e-08 1.0127462e-07 -1.8925404e-07 -491.01387 0 522446 -491.01387 -491.01387 5.4575889e-09 9.4165281e-10 -6.9640558e-09 2.239517e-08 -491.01387 0 Loop time of 28.0774 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 = -491.008091441 -491.013865895 -491.013865895 Force two-norm initial, final = 1.49844 2.82777e-11 Force max component initial, final = 1.31779 1.77467e-11 Final line search alpha, max atom move = 1 1.77467e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.205 | 25.205 | 25.205 | 0.0 | 89.77 Neigh | 0.9317 | 0.9317 | 0.9317 | 0.0 | 3.32 Comm | 0.50368 | 0.50368 | 0.50368 | 0.0 | 1.79 Output | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.07 Modify | 0.0018973 | 0.0018973 | 0.0018973 | 0.0 | 0.01 Other | | 1.414 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 75 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 : 522446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522446 -491.16832 -491.16832 -324.61335 647.01353 -49.637751 -1571.2158 -491.16832 0 522500 -491.17333 -491.17333 -73.331286 14.76438 -158.27548 -76.482758 -491.17333 0 522600 -491.17361 -491.17361 -12.452146 -4.7241613 -19.102553 -13.529724 -491.17361 0 522700 -491.17362 -491.17362 -0.96267417 -0.73536639 -0.3961295 -1.7565266 -491.17362 0 522800 -491.17362 -491.17362 0.00019318819 0.061580657 -0.053424688 -0.0075764037 -491.17362 0 522900 -491.17362 -491.17362 3.1841454e-05 -0.00095632633 0.000584071 0.0004677797 -491.17362 0 523000 -491.17362 -491.17362 -3.5815863e-06 0.00013410639 -9.2526103e-05 -5.232505e-05 -491.17362 0 523100 -491.17362 -491.17362 3.2365366e-09 8.7580263e-08 -9.8805936e-08 2.0935283e-08 -491.17362 0 523153 -491.17362 -491.17362 -1.2670909e-08 -4.9128373e-08 -9.9710466e-09 2.1086693e-08 -491.17362 0 Loop time of 24.8286 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 = energy tolerance Energy initial, next-to-last, final = -491.168322308 -491.173622356 -491.173622356 Force two-norm initial, final = 1.40922 4.35449e-11 Force max component initial, final = 1.24457 3.88961e-11 Final line search alpha, max atom move = 1 3.88961e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.191 | 22.191 | 22.191 | 0.0 | 89.38 Neigh | 1.1141 | 1.1141 | 1.1141 | 0.0 | 4.49 Comm | 0.5208 | 0.5208 | 0.5208 | 0.0 | 2.10 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.018052 | 0.018052 | 0.018052 | 0.0 | 0.07 Other | | 0.9846 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523153 -491.31039 -491.31039 -285.47515 529.59101 -9.1005444 -1376.9159 -491.31039 0 523200 -491.31421 -491.31421 -49.701808 9.570839 -180.23712 21.560861 -491.31421 0 523300 -491.31452 -491.31452 3.589061 3.5733523 -7.1413198 14.335151 -491.31452 0 523400 -491.31453 -491.31453 -0.81420034 -3.1363468 0.63378669 0.059959094 -491.31453 0 523500 -491.31453 -491.31453 -0.085424839 0.55925546 -1.6456665 0.83013652 -491.31453 0 523600 -491.31453 -491.31453 5.6341963e-05 0.00018313301 0.00042725848 -0.0004413656 -491.31453 0 523700 -491.31453 -491.31453 3.1045155e-06 -6.9372908e-06 -7.7361491e-06 2.3986987e-05 -491.31453 0 523800 -491.31453 -491.31453 3.5874684e-06 1.5597574e-06 5.2092635e-06 3.9933842e-06 -491.31453 0 523883 -491.31453 -491.31453 5.7661287e-08 -9.6872737e-08 1.5405861e-07 1.1579799e-07 -491.31453 0 Loop time of 25.3192 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 = -491.31039081 -491.314534316 -491.314534316 Force two-norm initial, final = 1.22454 1.71629e-10 Force max component initial, final = 1.09044 1.21992e-10 Final line search alpha, max atom move = 1 1.21992e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.616 | 22.616 | 22.616 | 0.0 | 89.32 Neigh | 1.0829 | 1.0829 | 1.0829 | 0.0 | 4.28 Comm | 0.44294 | 0.44294 | 0.44294 | 0.0 | 1.75 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.01 Other | | 1.175 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 81 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523883 -491.42202 -491.42202 -224.35173 357.62471 42.220651 -1072.9005 -491.42202 0 523900 -491.42406 -491.42406 98.413999 104.46924 244.98824 -54.215482 -491.42406 0 524000 -491.42455 -491.42455 1.8899801 -0.64645253 6.6707348 -0.3543421 -491.42455 0 524100 -491.42457 -491.42457 -3.9444803 -2.1346817 -3.6960061 -6.0027533 -491.42457 0 524200 -491.42457 -491.42457 -1.5689198 -0.2473527 -0.74509035 -3.7143165 -491.42457 0 524300 -491.42457 -491.42457 -0.0015580406 0.0054592063 0.041674295 -0.051807623 -491.42457 0 524400 -491.42457 -491.42457 0.0043345382 0.0033571101 0.005369052 0.0042774524 -491.42457 0 524500 -491.42457 -491.42457 -0.00033705219 -0.00026607506 -0.0005521628 -0.00019291871 -491.42457 0 524600 -491.42457 -491.42457 -9.1340855e-05 -9.2554333e-05 -8.8891912e-05 -9.2576319e-05 -491.42457 0 524700 -491.42457 -491.42457 8.0788391e-09 7.4139471e-09 6.817047e-09 1.0005523e-08 -491.42457 0 524745 -491.42457 -491.42457 1.240647e-09 -1.6932362e-08 2.2226384e-08 -1.5720816e-09 -491.42457 0 Loop time of 29.725 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 = -491.422017884 -491.424568292 -491.424568292 Force two-norm initial, final = 0.941221 2.47333e-11 Force max component initial, final = 0.84952 1.75969e-11 Final line search alpha, max atom move = 1 1.75969e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.86 | 26.86 | 26.86 | 0.0 | 90.36 Neigh | 0.88809 | 0.88809 | 0.88809 | 0.0 | 2.99 Comm | 0.49757 | 0.49757 | 0.49757 | 0.0 | 1.67 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.018459 | 0.018459 | 0.018459 | 0.0 | 0.06 Other | | 1.461 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524745 -491.49257 -491.49257 -141.14088 138.77633 105.09729 -667.29627 -491.49257 0 524800 -491.49356 -491.49356 -70.331951 -96.019206 -56.255449 -58.721197 -491.49356 0 524900 -491.49359 -491.49359 -1.1819923 -0.91023475 -2.5768175 -0.058924758 -491.49359 0 525000 -491.49359 -491.49359 0.078458571 -0.15395692 0.40414111 -0.014808474 -491.49359 0 525100 -491.49359 -491.49359 -0.014554439 -0.023167423 -0.018637834 -0.0018580605 -491.49359 0 525200 -491.49359 -491.49359 -2.8870538e-06 2.2987044e-05 -2.4679756e-05 -6.9684499e-06 -491.49359 0 525300 -491.49359 -491.49359 -1.1724234e-07 -2.4068783e-08 1.5180574e-07 -4.7946399e-07 -491.49359 0 525400 -491.49359 -491.49359 -3.6711916e-08 2.4372394e-08 -1.3697597e-07 2.4678236e-09 -491.49359 0 525496 -491.49359 -491.49359 -1.1678124e-08 -8.6158414e-09 -1.3330929e-08 -1.3087602e-08 -491.49359 0 Loop time of 25.6268 on 1 procs for 751 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.49256835 -491.4935915 -491.4935915 Force two-norm initial, final = 0.575993 1.70032e-11 Force max component initial, final = 0.52829 1.05529e-11 Final line search alpha, max atom move = 1 1.05529e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.288 | 23.288 | 23.288 | 0.0 | 90.87 Neigh | 0.51977 | 0.51977 | 0.51977 | 0.0 | 2.03 Comm | 0.4043 | 0.4043 | 0.4043 | 0.0 | 1.58 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.09 Other | | 1.393 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9222 ave 9222 max 9222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 525496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525496 -491.51543 -491.51543 -45.177915 -97.472464 174.41473 -212.47601 -491.51543 0 525500 -491.51552 -491.51552 102.80841 45.082221 114.49484 148.84817 -491.51552 0 525600 -491.51557 -491.51557 5.5972116 4.263963 10.77617 1.7515023 -491.51557 0 525700 -491.51558 -491.51558 -0.61451032 -0.44728848 -1.3514051 -0.044837414 -491.51558 0 525800 -491.51558 -491.51558 0.0085199809 -0.1478775 0.2145671 -0.041129657 -491.51558 0 525900 -491.51558 -491.51558 0.00095524304 -0.0030653775 -0.002589048 0.0085201546 -491.51558 0 526000 -491.51558 -491.51558 1.3465767e-06 1.5457192e-06 1.3388636e-06 1.1551472e-06 -491.51558 0 526100 -491.51558 -491.51558 2.5688234e-08 1.150786e-08 3.3396072e-08 3.2160771e-08 -491.51558 0 526200 -491.51558 -491.51558 6.552609e-09 2.9148491e-08 -9.3108193e-08 8.3617529e-08 -491.51558 0 526232 -491.51558 -491.51558 -3.5749661e-09 -2.7475273e-09 -1.2179623e-09 -6.7594086e-09 -491.51558 0 Loop time of 24.8648 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 = energy tolerance Energy initial, next-to-last, final = -491.515434648 -491.515576853 -491.515576853 Force two-norm initial, final = 0.240588 9.20747e-12 Force max component initial, final = 0.1682 5.35104e-12 Final line search alpha, max atom move = 1 5.35104e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.924 | 22.924 | 22.924 | 0.0 | 92.20 Neigh | 0.32694 | 0.32694 | 0.32694 | 0.0 | 1.31 Comm | 0.46465 | 0.46465 | 0.46465 | 0.0 | 1.87 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0017955 | 0.0017955 | 0.0017955 | 0.0 | 0.01 Other | | 1.146 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526232 -491.48985 -491.48985 53.211828 -332.55428 235.27172 256.91805 -491.48985 0 526300 -491.49005 -491.49005 -0.94104392 8.1000539 -4.0950408 -6.8281448 -491.49005 0 526400 -491.49006 -491.49006 3.7652631 4.0740933 3.809946 3.4117501 -491.49006 0 526500 -491.49006 -491.49006 1.0707098 1.5639602 0.90112889 0.74704029 -491.49006 0 526600 -491.49006 -491.49006 0.0061279296 0.11126701 -0.10421755 0.011334327 -491.49006 0 526700 -491.49006 -491.49006 -0.013343999 -0.014494975 -0.015128876 -0.010408146 -491.49006 0 526800 -491.49006 -491.49006 -8.3831645e-05 -0.0002309615 -0.00060206904 0.00058153561 -491.49006 0 526900 -491.49006 -491.49006 -0.00019020941 -0.00027529412 -0.00019888512 -9.6449005e-05 -491.49006 0 527000 -491.49006 -491.49006 -1.4215394e-07 9.784375e-07 -2.8571242e-06 1.4522249e-06 -491.49006 0 527035 -491.49006 -491.49006 1.0066439e-07 7.6341882e-08 1.1452584e-07 1.1112545e-07 -491.49006 0 Loop time of 27.0352 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 = -491.48984804 -491.490056698 -491.490056698 Force two-norm initial, final = 0.389104 1.63063e-10 Force max component initial, final = 0.26325 9.06518e-11 Final line search alpha, max atom move = 1 9.06518e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.954 | 24.954 | 24.954 | 0.0 | 92.30 Neigh | 0.2821 | 0.2821 | 0.2821 | 0.0 | 1.04 Comm | 0.62651 | 0.62651 | 0.62651 | 0.0 | 2.32 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.001924 | 0.001924 | 0.001924 | 0.0 | 0.01 Other | | 1.17 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 527035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527035 -491.42109 -491.42109 138.19085 -546.29902 283.95105 676.92053 -491.42109 0 527100 -491.42214 -491.42214 -10.169929 28.000353 -52.519506 -5.9906327 -491.42214 0 527200 -491.42217 -491.42217 7.9695342 6.6483005 2.6840805 14.576222 -491.42217 0 527300 -491.42217 -491.42217 -1.5666613 1.5177995 -1.7685724 -4.4492109 -491.42217 0 527400 -491.42217 -491.42217 0.34487061 0.4521932 0.30719017 0.27522846 -491.42217 0 527500 -491.42217 -491.42217 -0.033796647 0.052723727 -0.043970343 -0.11014333 -491.42217 0 527600 -491.42217 -491.42217 -0.012036286 -0.0097175055 -0.015506039 -0.010885314 -491.42217 0 527700 -491.42217 -491.42217 -0.00097255692 -0.0015217098 -2.8562228e-05 -0.0013673988 -491.42217 0 527800 -491.42217 -491.42217 7.6748032e-07 -3.2162448e-05 -2.3961581e-05 5.842647e-05 -491.42217 0 527900 -491.42217 -491.42217 1.0914669e-08 1.5548227e-09 1.8698247e-08 1.2490937e-08 -491.42217 0 527907 -491.42217 -491.42217 1.0937139e-09 1.7693847e-09 1.7990678e-09 -2.8731089e-10 -491.42217 0 Loop time of 29.8704 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.421085744 -491.422170641 -491.422170641 Force two-norm initial, final = 0.74807 4.37304e-12 Force max component initial, final = 0.535867 1.4241e-12 Final line search alpha, max atom move = 1 1.4241e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.206 | 27.206 | 27.206 | 0.0 | 91.08 Neigh | 0.64962 | 0.64962 | 0.64962 | 0.0 | 2.17 Comm | 0.64682 | 0.64682 | 0.64682 | 0.0 | 2.17 Output | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.00 Modify | 0.0021434 | 0.0021434 | 0.0021434 | 0.0 | 0.01 Other | | 1.366 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527907 -491.31917 -491.31917 209.2518 -705.26276 317.13703 1015.8811 -491.31917 0 528000 -491.32145 -491.32145 16.096709 22.77623 6.1600493 19.353846 -491.32145 0 528100 -491.32146 -491.32146 0.19734335 -0.23680255 0.51071631 0.3181163 -491.32146 0 528200 -491.32146 -491.32146 0.21628284 -0.10619511 0.35258295 0.40246067 -491.32146 0 528300 -491.32146 -491.32146 0.00045250389 -0.0091031496 -0.0030226388 0.0134833 -491.32146 0 528322 -491.32146 -491.32146 0.0018725683 0.0022067506 0.0017237601 0.0016871943 -491.32146 0 Loop time of 14.3541 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.319171129 -491.321458031 -491.321458031 Force two-norm initial, final = 1.0478 3.57132e-06 Force max component initial, final = 0.804262 1.74779e-06 Final line search alpha, max atom move = 1 1.74779e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.945 | 12.945 | 12.945 | 0.0 | 90.19 Neigh | 0.54921 | 0.54921 | 0.54921 | 0.0 | 3.83 Comm | 0.278 | 0.278 | 0.278 | 0.0 | 1.94 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.01 Other | | 0.5802 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528322 -491.19635 -491.19635 260.94589 -800.69345 331.26308 1252.268 -491.19635 0 528400 -491.1996 -491.1996 18.852213 91.061303 17.836451 -52.341115 -491.1996 0 528500 -491.19965 -491.19965 -2.7447177 2.2883011 -5.2430203 -5.279434 -491.19965 0 528600 -491.19966 -491.19966 0.44281797 -0.86843969 1.6582467 0.53864691 -491.19966 0 528700 -491.19966 -491.19966 0.074667559 0.034891645 0.21117088 -0.022059851 -491.19966 0 528800 -491.19966 -491.19966 0.20582548 0.03033558 0.5475335 0.039607365 -491.19966 0 528900 -491.19966 -491.19966 0.01130363 -0.012366866 0.062425599 -0.016147843 -491.19966 0 529000 -491.19966 -491.19966 0.00060201682 -0.00013589388 0.0037173929 -0.0017754486 -491.19966 0 529034 -491.19966 -491.19966 3.9250574e-06 -4.7997904e-05 -5.417913e-05 0.00011395221 -491.19966 0 Loop time of 24.6604 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.196348643 -491.199655538 -491.199655538 Force two-norm initial, final = 1.25147 4.13669e-07 Force max component initial, final = 0.991529 1.20803e-07 Final line search alpha, max atom move = 1 1.20803e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.868 | 21.868 | 21.868 | 0.0 | 88.68 Neigh | 0.93997 | 0.93997 | 0.93997 | 0.0 | 3.81 Comm | 0.48577 | 0.48577 | 0.48577 | 0.0 | 1.97 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.01 Other | | 1.364 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529034 -491.06491 -491.06491 281.91639 -835.18753 321.56105 1359.3756 -491.06491 0 529100 -491.06864 -491.06864 -79.023545 13.075579 -146.05049 -104.09573 -491.06864 0 529200 -491.06869 -491.06869 0.37512273 -2.1820096 5.73535 -2.4279722 -491.06869 0 529300 -491.06869 -491.06869 0.67731434 2.045188 2.5456971 -2.5589421 -491.06869 0 529400 -491.06869 -491.06869 0.087993581 0.12220793 0.09034608 0.05142673 -491.06869 0 529500 -491.06869 -491.06869 0.0057072705 0.066649288 -0.021530043 -0.027997433 -491.06869 0 529600 -491.06869 -491.06869 -0.00018839201 0.0014645855 -0.001227015 -0.00080274657 -491.06869 0 529700 -491.06869 -491.06869 -1.204041e-06 1.26527e-06 -2.4488784e-06 -2.4285146e-06 -491.06869 0 529717 -491.06869 -491.06869 5.9670595e-06 1.8750078e-05 3.0849338e-06 -3.9338338e-06 -491.06869 0 Loop time of 23.4128 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.064910871 -491.068692885 -491.068692885 Force two-norm initial, final = 1.33854 1.61238e-08 Force max component initial, final = 1.0765 1.48556e-08 Final line search alpha, max atom move = 1 1.48556e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.44 | 21.44 | 21.44 | 0.0 | 91.57 Neigh | 0.5312 | 0.5312 | 0.5312 | 0.0 | 2.27 Comm | 0.33297 | 0.33297 | 0.33297 | 0.0 | 1.42 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.01 Other | | 1.107 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529717 -490.93571 -490.93571 275.07103 -814.04346 295.6858 1343.5707 -490.93571 0 529800 -490.93932 -490.93932 -31.897068 -27.550269 -9.0416841 -59.099251 -490.93932 0 529900 -490.93936 -490.93936 -1.2271278 -2.0971852 0.46008514 -2.0442834 -490.93936 0 530000 -490.93936 -490.93936 -0.011111291 0.042321404 -0.053139317 -0.022515961 -490.93936 0 530100 -490.93936 -490.93936 0.0046494218 0.032584375 -0.021143863 0.0025077536 -490.93936 0 530200 -490.93936 -490.93936 3.0334321e-06 -2.3489875e-05 -6.659747e-06 3.9249918e-05 -490.93936 0 530300 -490.93936 -490.93936 8.9915193e-08 7.867305e-07 -9.7953441e-09 -5.0718958e-07 -490.93936 0 530400 -490.93936 -490.93936 3.1295783e-08 3.5954502e-08 2.2998341e-08 3.4934507e-08 -490.93936 0 530500 -490.93936 -490.93936 7.6466283e-09 1.1879641e-09 -3.7107314e-09 2.5462652e-08 -490.93936 0 530540 -490.93936 -490.93936 -9.0355457e-09 -1.4055575e-09 -5.2811612e-09 -2.0419918e-08 -490.93936 0 Loop time of 28.1285 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.935713091 -490.939360977 -490.939360977 Force two-norm initial, final = 1.31553 1.704e-11 Force max component initial, final = 1.06417 1.61713e-11 Final line search alpha, max atom move = 1 1.61713e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.429 | 25.429 | 25.429 | 0.0 | 90.40 Neigh | 0.78346 | 0.78346 | 0.78346 | 0.0 | 2.79 Comm | 0.53141 | 0.53141 | 0.53141 | 0.0 | 1.89 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 0.01 Other | | 1.383 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530540 -490.81755 -490.81755 257.73778 -733.53996 258.50097 1248.2523 -490.81755 0 530600 -490.82052 -490.82052 -8.3138177 -132.16611 29.593549 77.631108 -490.82052 0 530700 -490.82061 -490.82061 4.862627 8.0163998 15.269015 -8.6975335 -490.82061 0 530800 -490.82061 -490.82061 -0.3022651 -0.67964703 -0.4547276 0.22757933 -490.82061 0 530900 -490.82061 -490.82061 0.019482614 0.087999314 0.10318988 -0.13274135 -490.82061 0 531000 -490.82061 -490.82061 0.035946262 0.094372008 -0.028843579 0.042310356 -490.82061 0 531100 -490.82061 -490.82061 0.0012323997 0.00096136163 0.0012228044 0.0015130332 -490.82061 0 531200 -490.82061 -490.82061 1.2314883e-05 -1.3924004e-05 3.4244704e-06 4.7444184e-05 -490.82061 0 531300 -490.82061 -490.82061 2.6700771e-08 -3.3978995e-06 4.9514671e-06 -1.4734652e-06 -490.82061 0 531400 -490.82061 -490.82061 -3.3180712e-09 3.7363238e-09 -7.8315719e-10 -1.290738e-08 -490.82061 0 531500 -490.82061 -490.82061 -8.8268152e-10 -3.8036054e-10 1.7705253e-09 -4.0382093e-09 -490.82061 0 531511 -490.82061 -490.82061 1.5689431e-09 2.2401927e-09 -4.2170681e-09 6.6837045e-09 -490.82061 0 Loop time of 33.2216 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.817546683 -490.820612618 -490.820612618 Force two-norm initial, final = 1.21047 6.93744e-12 Force max component initial, final = 0.988849 5.2941e-12 Final line search alpha, max atom move = 1 5.2941e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.889 | 29.889 | 29.889 | 0.0 | 89.97 Neigh | 0.86639 | 0.86639 | 0.86639 | 0.0 | 2.61 Comm | 0.82268 | 0.82268 | 0.82268 | 0.0 | 2.48 Output | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.00 Modify | 0.0023038 | 0.0023038 | 0.0023038 | 0.0 | 0.01 Other | | 1.64 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531511 -490.71712 -490.71712 222.56726 -621.68085 213.63593 1075.7467 -490.71712 0 531600 -490.71934 -490.71934 6.3014689 -32.587929 22.189353 29.302983 -490.71934 0 531700 -490.71935 -490.71935 -0.56983714 -0.50833194 -0.3627213 -0.83845818 -490.71935 0 531800 -490.71935 -490.71935 -0.0060490438 -0.32747382 -0.06614696 0.37547365 -490.71935 0 531900 -490.71935 -490.71935 -0.023021365 -0.053298934 -0.075097299 0.059332138 -490.71935 0 531911 -490.71935 -490.71935 0.00055600951 0.018201977 -0.0088472737 -0.0076866753 -490.71935 0 Loop time of 13.9806 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.717123712 -490.719353095 -490.719353095 Force two-norm initial, final = 1.03737 1.81936e-05 Force max component initial, final = 0.852334 1.44267e-05 Final line search alpha, max atom move = 1 1.44267e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.667 | 12.667 | 12.667 | 0.0 | 90.60 Neigh | 0.46236 | 0.46236 | 0.46236 | 0.0 | 3.31 Comm | 0.19999 | 0.19999 | 0.19999 | 0.0 | 1.43 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.01 Other | | 0.6504 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 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 : 531911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531911 -490.63927 -490.63927 174.28292 -478.15296 164.84355 836.15818 -490.63927 0 532000 -490.6406 -490.6406 28.890282 29.911078 -0.94725763 57.707025 -490.6406 0 532100 -490.64061 -490.64061 -1.7894574 -1.4282743 -1.2722335 -2.6678643 -490.64061 0 532200 -490.64061 -490.64061 0.40639121 0.17166253 2.0096052 -0.96209412 -490.64061 0 532300 -490.64061 -490.64061 -0.008965183 0.01085326 -0.00081703145 -0.036931777 -490.64061 0 532400 -490.64061 -490.64061 -3.2260357e-06 1.4106231e-05 -3.263063e-05 8.8462919e-06 -490.64061 0 532500 -490.64061 -490.64061 -7.9235633e-08 5.0297459e-10 -1.3217356e-07 -1.0603631e-07 -490.64061 0 532568 -490.64061 -490.64061 1.7937103e-10 -1.7350332e-09 -3.8612361e-09 6.1343824e-09 -490.64061 0 Loop time of 22.526 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 = -490.639267016 -490.640613754 -490.640613754 Force two-norm initial, final = 0.804384 1.18085e-11 Force max component initial, final = 0.6626 4.86074e-12 Final line search alpha, max atom move = 1 4.86074e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.479 | 20.479 | 20.479 | 0.0 | 90.91 Neigh | 0.59809 | 0.59809 | 0.59809 | 0.0 | 2.66 Comm | 0.24792 | 0.24792 | 0.24792 | 0.0 | 1.10 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.01 Other | | 1.199 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532568 -490.5872 -490.5872 119.72848 -316.48468 110.47482 565.1953 -490.5872 0 532600 -490.58777 -490.58777 29.183445 4.460642 20.2566 62.833092 -490.58777 0 532700 -490.58781 -490.58781 2.8943285 7.5640151 -2.6079148 3.7268852 -490.58781 0 532800 -490.58781 -490.58781 0.038700292 -0.28361786 0.12196963 0.2777491 -490.58781 0 532900 -490.58781 -490.58781 -0.44577006 -0.35098809 -0.34484922 -0.64147288 -490.58781 0 533000 -490.58781 -490.58781 -0.0019552368 -0.021983239 0.0022091163 0.013908412 -490.58781 0 533100 -490.58781 -490.58781 -0.0014833245 -0.00063475914 -0.0013961279 -0.0024190864 -490.58781 0 533200 -490.58781 -490.58781 -6.1663086e-06 -1.6196363e-06 -1.897477e-05 2.0954803e-06 -490.58781 0 533300 -490.58781 -490.58781 -6.8488397e-07 -1.0941412e-06 8.4946082e-08 -1.0454568e-06 -490.58781 0 533400 -490.58781 -490.58781 -1.1558402e-08 1.8949509e-09 -4.7297917e-08 1.0727759e-08 -490.58781 0 533486 -490.58781 -490.58781 1.2251235e-08 3.6596345e-08 3.854842e-09 -3.6974822e-09 -490.58781 0 Loop time of 31.0514 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.587199922 -490.587813659 -490.587813659 Force two-norm initial, final = 0.540977 3.01988e-11 Force max component initial, final = 0.447932 2.90086e-11 Final line search alpha, max atom move = 1 2.90086e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.204 | 28.204 | 28.204 | 0.0 | 90.83 Neigh | 0.54011 | 0.54011 | 0.54011 | 0.0 | 1.74 Comm | 0.62526 | 0.62526 | 0.62526 | 0.0 | 2.01 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.0021734 | 0.0021734 | 0.0021734 | 0.0 | 0.01 Other | | 1.68 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 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 : 533486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533486 -490.5629 -490.5629 57.15562 -145.88957 52.458767 264.89766 -490.5629 0 533500 -490.56302 -490.56302 -7.1135549 -4.4745594 -4.66208 -12.204025 -490.56302 0 533600 -490.56304 -490.56304 -0.48903182 -2.8385378 1.9874713 -0.616029 -490.56304 0 533700 -490.56304 -490.56304 -0.50861131 3.5057622 -3.3362653 -1.6953308 -490.56304 0 533800 -490.56304 -490.56304 0.92961323 0.42238314 0.91149112 1.4549654 -490.56304 0 533900 -490.56304 -490.56304 -0.013663511 -0.0010775805 -0.044379909 0.0044669568 -490.56304 0 534000 -490.56304 -490.56304 -0.0028490043 -0.002027854 0.0010621836 -0.0075813427 -490.56304 0 534100 -490.56304 -490.56304 -0.00021693214 -0.00040445393 -0.00037249354 0.00012615105 -490.56304 0 534200 -490.56304 -490.56304 -9.2394739e-06 -1.1558545e-05 -3.9490075e-06 -1.2210869e-05 -490.56304 0 534300 -490.56304 -490.56304 -4.6082821e-08 1.6404698e-08 -1.2408893e-07 -3.0564232e-08 -490.56304 0 534400 -490.56304 -490.56304 2.4401856e-09 2.4133445e-09 -2.901412e-10 5.1973535e-09 -490.56304 0 534403 -490.56304 -490.56304 3.1703568e-09 2.2527441e-09 5.0539635e-09 2.2043628e-09 -490.56304 0 Loop time of 30.8215 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.562898849 -490.563044368 -490.563044368 Force two-norm initial, final = 0.253466 6.64736e-12 Force max component initial, final = 0.209955 4.00578e-12 Final line search alpha, max atom move = 1 4.00578e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.693 | 28.693 | 28.693 | 0.0 | 93.09 Neigh | 0.35035 | 0.35035 | 0.35035 | 0.0 | 1.14 Comm | 0.48467 | 0.48467 | 0.48467 | 0.0 | 1.57 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.01 Other | | 1.291 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 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 : 534403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534403 -490.56723 -490.56723 -6.189749 28.964262 -6.3449284 -41.18858 -490.56723 0 534500 -490.56725 -490.56725 -1.6994236 -0.74944855 -3.6055143 -0.74330782 -490.56725 0 534600 -490.56725 -490.56725 -0.27902546 -2.4224806 -0.18691177 1.772316 -490.56725 0 534700 -490.56725 -490.56725 -0.05099752 -0.42523414 0.31590974 -0.043668156 -490.56725 0 534800 -490.56725 -490.56725 -0.0022268631 -0.041176563 -0.0012106203 0.035706594 -490.56725 0 534900 -490.56725 -490.56725 -3.333731e-06 -3.1906118e-05 1.3142549e-05 8.7623763e-06 -490.56725 0 534937 -490.56725 -490.56725 0.00031335514 0.00013530467 0.00025712395 0.0005476368 -490.56725 0 Loop time of 17.8045 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 = -490.567231164 -490.567248302 -490.567248302 Force two-norm initial, final = 0.0472369 4.92571e-07 Force max component initial, final = 0.0326469 4.3407e-07 Final line search alpha, max atom move = 1 4.3407e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.526 | 16.526 | 16.526 | 0.0 | 92.82 Neigh | 0.13717 | 0.13717 | 0.13717 | 0.0 | 0.77 Comm | 0.27746 | 0.27746 | 0.27746 | 0.0 | 1.56 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.01 Other | | 0.8619 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 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 : 534937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534937 -490.60001 -490.60001 -68.92414 197.917 -62.500846 -342.18857 -490.60001 0 535000 -490.60025 -490.60025 -11.596962 15.838946 -22.250364 -28.379469 -490.60025 0 535100 -490.60025 -490.60025 0.053605182 -0.84833834 1.4345365 -0.42538259 -490.60025 0 535200 -490.60025 -490.60025 0.24058632 -0.36049929 0.63167249 0.45058577 -490.60025 0 535300 -490.60025 -490.60025 0.014359939 -0.026592659 0.022599219 0.047073257 -490.60025 0 535400 -490.60025 -490.60025 -9.2418312e-05 -0.00032574449 -0.0020044538 0.0020529433 -490.60025 0 535500 -490.60025 -490.60025 4.6107738e-06 5.5397196e-06 7.1299379e-06 1.1626638e-06 -490.60025 0 535578 -490.60025 -490.60025 -1.7345079e-08 1.6756298e-08 -2.356401e-08 -4.5227524e-08 -490.60025 0 Loop time of 21.6455 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 = -490.600012343 -490.600254781 -490.600254781 Force two-norm initial, final = 0.33012 7.01101e-11 Force max component initial, final = 0.271224 3.58491e-11 Final line search alpha, max atom move = 1 3.58491e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.712 | 19.712 | 19.712 | 0.0 | 91.07 Neigh | 0.3511 | 0.3511 | 0.3511 | 0.0 | 1.62 Comm | 0.43871 | 0.43871 | 0.43871 | 0.0 | 2.03 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.021908 | 0.021908 | 0.021908 | 0.0 | 0.10 Other | | 1.121 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 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 : 535578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535578 -490.66005 -490.66005 -128.62149 364.38946 -121.92973 -628.32419 -490.66005 0 535600 -490.66075 -490.66075 -74.472047 -18.423143 -182.44284 -22.550155 -490.66075 0 535700 -490.66083 -490.66083 0.86336156 -1.2502143 -0.25379349 4.0940925 -490.66083 0 535800 -490.66083 -490.66083 0.49716949 -1.482202 3.4092483 -0.43553785 -490.66083 0 535900 -490.66083 -490.66083 -0.030392415 0.075665765 -0.10801557 -0.058827436 -490.66083 0 536000 -490.66083 -490.66083 0.0039093277 0.006360008 4.5995063e-05 0.0053219799 -490.66083 0 536094 -490.66083 -490.66083 -1.5957995e-06 -2.1274264e-06 -9.0237405e-07 -1.757598e-06 -490.66083 0 Loop time of 17.6958 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.660045777 -490.660830634 -490.660830634 Force two-norm initial, final = 0.606138 2.32833e-09 Force max component initial, final = 0.497996 1.68581e-09 Final line search alpha, max atom move = 1 1.68581e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.899 | 15.899 | 15.899 | 0.0 | 89.85 Neigh | 0.50063 | 0.50063 | 0.50063 | 0.0 | 2.83 Comm | 0.4118 | 0.4118 | 0.4118 | 0.0 | 2.33 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.12 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.01 Other | | 0.8623 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536094 -490.74493 -490.74493 -177.93651 511.57314 -170.20002 -875.18266 -490.74493 0 536100 -490.74597 -490.74597 -120.93596 -178.53992 -48.411205 -135.85674 -490.74597 0 536200 -490.74647 -490.74647 10.051433 6.1121495 20.060337 3.9818132 -490.74647 0 536300 -490.74648 -490.74648 -5.660096 -12.167873 -4.4325951 -0.37981977 -490.74648 0 536400 -490.74648 -490.74648 -0.12332445 -0.18979956 -2.1431585 1.9629847 -490.74648 0 536500 -490.74648 -490.74648 -0.032814285 0.037015132 -0.11448889 -0.020969096 -490.74648 0 536600 -490.74648 -490.74648 0.00090621423 -0.0094246773 0.014486985 -0.0023436655 -490.74648 0 536700 -490.74648 -490.74648 -4.4662112e-05 -4.8308658e-05 -4.4988698e-05 -4.068898e-05 -490.74648 0 536800 -490.74648 -490.74648 -6.3808297e-06 -5.2093688e-06 -7.4097382e-06 -6.523382e-06 -490.74648 0 536900 -490.74648 -490.74648 1.8073852e-08 2.0824569e-08 5.3476388e-09 2.8049349e-08 -490.74648 0 537000 -490.74648 -490.74648 -6.1109294e-09 -4.6450412e-09 -1.4354839e-08 6.6709154e-10 -490.74648 0 537008 -490.74648 -490.74648 -4.8960882e-10 -1.4581846e-09 6.2384686e-09 -6.2491105e-09 -490.74648 0 Loop time of 30.9718 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.744930363 -490.746477807 -490.746477807 Force two-norm initial, final = 0.846021 1.01115e-11 Force max component initial, final = 0.693589 4.95287e-12 Final line search alpha, max atom move = 1 4.95287e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.164 | 28.164 | 28.164 | 0.0 | 90.93 Neigh | 0.64322 | 0.64322 | 0.64322 | 0.0 | 2.08 Comm | 0.56952 | 0.56952 | 0.56952 | 0.0 | 1.84 Output | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.00 Modify | 0.0021925 | 0.0021925 | 0.0021925 | 0.0 | 0.01 Other | | 1.592 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537008 -490.85095 -490.85095 -224.61724 632.3148 -219.56 -1086.6065 -490.85095 0 537100 -490.85336 -490.85336 1.030365 21.180266 -7.3462022 -10.742969 -490.85336 0 537200 -490.85336 -490.85336 0.61843733 1.3937882 1.1627638 -0.70123998 -490.85336 0 537300 -490.85336 -490.85336 0.40838028 1.0850777 0.47516334 -0.33510017 -490.85336 0 537400 -490.85336 -490.85336 0.022398622 0.8875742 -0.68330653 -0.1370718 -490.85336 0 537500 -490.85336 -490.85336 -0.00046081382 -0.0050259888 0.0031018007 0.0005417466 -490.85336 0 537600 -490.85336 -490.85336 1.7697554e-06 6.5702903e-05 4.7516272e-05 -0.00010790991 -490.85336 0 537663 -490.85336 -490.85336 2.7935926e-05 6.7446375e-05 -6.2005362e-05 7.8366766e-05 -490.85336 0 Loop time of 22.2671 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 = -490.850954789 -490.8533608 -490.8533608 Force two-norm initial, final = 1.05007 9.59095e-08 Force max component initial, final = 0.861039 6.21051e-08 Final line search alpha, max atom move = 1 6.21051e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.015 | 20.015 | 20.015 | 0.0 | 89.88 Neigh | 0.59729 | 0.59729 | 0.59729 | 0.0 | 2.68 Comm | 0.53227 | 0.53227 | 0.53227 | 0.0 | 2.39 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.021949 | 0.021949 | 0.021949 | 0.0 | 0.10 Other | | 1.101 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 51 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 : 537663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537663 -490.97276 -490.97276 -252.96663 725.04484 -257.17943 -1226.7653 -490.97276 0 537700 -490.97564 -490.97564 45.460436 34.680193 76.258014 25.443101 -490.97564 0 537800 -490.9759 -490.9759 -5.6491114 -4.3150624 -5.7736428 -6.8586289 -490.9759 0 537900 -490.97591 -490.97591 0.41520483 0.48077405 1.178272 -0.41343161 -490.97591 0 538000 -490.97591 -490.97591 0.44416593 1.5681738 0.81951661 -1.0551926 -490.97591 0 538100 -490.97591 -490.97591 0.17087799 0.044206151 0.026704683 0.44172315 -490.97591 0 538200 -490.97591 -490.97591 0.0015218273 0.0026258182 -0.00043255894 0.0023722228 -490.97591 0 538300 -490.97591 -490.97591 -4.7939094e-05 6.8759933e-05 -6.4669665e-05 -0.00014790755 -490.97591 0 538400 -490.97591 -490.97591 2.5085767e-06 8.5635421e-06 1.0304534e-05 -1.1342346e-05 -490.97591 0 538484 -490.97591 -490.97591 -1.8268217e-08 -2.9573642e-08 -1.6731331e-08 -8.4996785e-09 -490.97591 0 Loop time of 28.138 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.972756076 -490.975906513 -490.975906513 Force two-norm initial, final = 1.1916 3.38965e-11 Force max component initial, final = 0.971953 2.34209e-11 Final line search alpha, max atom move = 1 2.34209e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.118 | 25.118 | 25.118 | 0.0 | 89.27 Neigh | 0.9296 | 0.9296 | 0.9296 | 0.0 | 3.30 Comm | 0.60691 | 0.60691 | 0.60691 | 0.0 | 2.16 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.022307 | 0.022307 | 0.022307 | 0.0 | 0.08 Other | | 1.461 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538484 -491.10304 -491.10304 -272.25172 777.78505 -290.03526 -1304.505 -491.10304 0 538500 -491.10601 -491.10601 -13.188645 134.90395 40.494775 -214.96466 -491.10601 0 538600 -491.10664 -491.10664 2.9693657 2.8818729 -10.236236 16.26246 -491.10664 0 538700 -491.10665 -491.10665 1.1715355 6.513452 -2.8576287 -0.14121668 -491.10665 0 538800 -491.10665 -491.10665 0.77134253 -1.1974877 -0.8946153 4.4061306 -491.10665 0 538900 -491.10665 -491.10665 0.04872483 0.14275734 0.0066128195 -0.0031956697 -491.10665 0 539000 -491.10665 -491.10665 0.070183115 0.0029656617 0.15470822 0.052875459 -491.10665 0 539100 -491.10665 -491.10665 0.0073422489 0.011447097 0.021836861 -0.011257211 -491.10665 0 539200 -491.10665 -491.10665 1.015273e-06 -0.00018462374 -3.7117079e-05 0.00022478663 -491.10665 0 539300 -491.10665 -491.10665 -1.1278645e-07 -4.4399686e-07 -4.0864911e-07 5.1428663e-07 -491.10665 0 539386 -491.10665 -491.10665 -1.4438507e-09 1.7613211e-09 -2.9473158e-10 -5.7981417e-09 -491.10665 0 Loop time of 31.0024 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 = -491.103037747 -491.10665083 -491.10665083 Force two-norm initial, final = 1.27176 1.2137e-11 Force max component initial, final = 1.03337 4.59368e-12 Final line search alpha, max atom move = 1 4.59368e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.697 | 27.697 | 27.697 | 0.0 | 89.34 Neigh | 1.1812 | 1.1812 | 1.1812 | 0.0 | 3.81 Comm | 0.72044 | 0.72044 | 0.72044 | 0.0 | 2.32 Output | 0.020951 | 0.020951 | 0.020951 | 0.0 | 0.07 Modify | 0.00213 | 0.00213 | 0.00213 | 0.0 | 0.01 Other | | 1.381 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539386 -491.23252 -491.23252 -265.17217 789.16128 -308.51406 -1276.1637 -491.23252 0 539400 -491.23539 -491.23539 44.455769 -48.558774 150.34833 31.577754 -491.23539 0 539500 -491.23606 -491.23606 15.630672 29.201144 -14.389811 32.080682 -491.23606 0 539600 -491.23608 -491.23608 -1.1573951 0.13828584 -3.3119179 -0.29855329 -491.23608 0 539700 -491.23608 -491.23608 -1.885661 -1.8005637 -1.932292 -1.9241272 -491.23608 0 539800 -491.23608 -491.23608 -0.029188387 -0.1963989 -0.022582656 0.1314164 -491.23608 0 539900 -491.23608 -491.23608 -0.006677528 -0.0035874696 -0.015962727 -0.00048238791 -491.23608 0 540000 -491.23608 -491.23608 -1.5869387e-05 0.00014739283 -0.00010270924 -9.2291758e-05 -491.23608 0 540100 -491.23608 -491.23608 1.8925732e-06 3.4656753e-06 5.1534606e-07 1.6966982e-06 -491.23608 0 540200 -491.23608 -491.23608 -1.0880284e-08 -1.0977823e-08 -1.2240572e-08 -9.4224573e-09 -491.23608 0 540268 -491.23608 -491.23608 -9.5784822e-09 -2.3377836e-08 -1.5060061e-08 9.7024508e-09 -491.23608 0 Loop time of 30.1132 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.232518974 -491.236081639 -491.236081639 Force two-norm initial, final = 1.25947 2.68436e-11 Force max component initial, final = 1.01074 1.85066e-11 Final line search alpha, max atom move = 1 1.85066e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.151 | 27.151 | 27.151 | 0.0 | 90.16 Neigh | 0.91872 | 0.91872 | 0.91872 | 0.0 | 3.05 Comm | 0.67433 | 0.67433 | 0.67433 | 0.0 | 2.24 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 0.01 Other | | 1.366 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540268 -491.35006 -491.35006 -239.3045 742.87674 -316.04894 -1144.7413 -491.35006 0 540300 -491.35279 -491.35279 -2.8475779 46.368338 5.7402096 -60.651282 -491.35279 0 540400 -491.353 -491.353 -4.5997892 -5.1129044 -5.2046541 -3.4818091 -491.353 0 540500 -491.35301 -491.35301 -1.4599824 2.9159935 -4.5759535 -2.7199872 -491.35301 0 540600 -491.35301 -491.35301 -0.068980908 -0.05103674 -0.14785633 -0.0080496507 -491.35301 0 540700 -491.35301 -491.35301 0.0073520697 0.016953538 -0.011761558 0.016864229 -491.35301 0 540800 -491.35301 -491.35301 -0.00021994914 -0.00091726003 -0.00026418036 0.00052159296 -491.35301 0 540900 -491.35301 -491.35301 -5.4752533e-05 -4.2658237e-05 -3.9438748e-05 -8.2160614e-05 -491.35301 0 541000 -491.35301 -491.35301 -8.893667e-06 7.494771e-06 -2.5918797e-05 -8.2569754e-06 -491.35301 0 541100 -491.35301 -491.35301 -6.104942e-09 1.1661069e-09 -8.1622341e-09 -1.1318699e-08 -491.35301 0 541102 -491.35301 -491.35301 7.7839915e-09 7.0511251e-09 1.0959603e-08 5.3412466e-09 -491.35301 0 Loop time of 28.5443 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 = -491.350058916 -491.353007142 -491.353007142 Force two-norm initial, final = 1.15062 1.22583e-11 Force max component initial, final = 0.906496 8.67881e-12 Final line search alpha, max atom move = 1 8.67881e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.65 | 25.65 | 25.65 | 0.0 | 89.86 Neigh | 0.86783 | 0.86783 | 0.86783 | 0.0 | 3.04 Comm | 0.49437 | 0.49437 | 0.49437 | 0.0 | 1.73 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0020001 | 0.0020001 | 0.0020001 | 0.0 | 0.01 Other | | 1.529 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541102 -491.44347 -491.44347 -185.7384 637.74599 -297.98786 -896.97332 -491.44347 0 541200 -491.44533 -491.44533 7.6882426 7.7161978 19.85827 -4.50974 -491.44533 0 541300 -491.44535 -491.44535 2.0737777 8.2759925 -0.30609217 -1.7485672 -491.44535 0 541400 -491.44535 -491.44535 0.6708456 -1.6097419 1.4536375 2.1686411 -491.44535 0 541500 -491.44535 -491.44535 4.2942789e-06 0.0093550014 0.031047863 -0.040389981 -491.44535 0 541600 -491.44535 -491.44535 6.763767e-05 0.00010752101 0.00012342571 -2.8033704e-05 -491.44535 0 541700 -491.44535 -491.44535 -1.8001858e-06 -2.9628167e-06 -1.246736e-06 -1.1910047e-06 -491.44535 0 541800 -491.44535 -491.44535 1.5335598e-08 1.0245614e-08 2.3025401e-08 1.2735781e-08 -491.44535 0 541859 -491.44535 -491.44535 1.3127309e-09 1.8095205e-09 -5.6430207e-09 7.7716928e-09 -491.44535 0 Loop time of 25.9203 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.443470724 -491.445352601 -491.445352601 Force two-norm initial, final = 0.934919 1.03119e-11 Force max component initial, final = 0.710187 6.15406e-12 Final line search alpha, max atom move = 1 6.15406e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.519 | 23.519 | 23.519 | 0.0 | 90.74 Neigh | 0.93603 | 0.93603 | 0.93603 | 0.0 | 3.61 Comm | 0.46855 | 0.46855 | 0.46855 | 0.0 | 1.81 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.01 Other | | 0.9943 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 541859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541859 -491.50102 -491.50102 -115.42337 475.07507 -265.16537 -556.17979 -491.50102 0 541900 -491.50172 -491.50172 -13.199607 59.876495 -16.040729 -83.434587 -491.50172 0 542000 -491.50178 -491.50178 0.60039124 -4.965816 21.07144 -14.304451 -491.50178 0 542100 -491.50178 -491.50178 0.76973234 -0.46004219 1.7869979 0.98224135 -491.50178 0 542200 -491.50178 -491.50178 -0.41695368 -1.3194041 -0.64958164 0.7181247 -491.50178 0 542300 -491.50178 -491.50178 0.11354662 0.12710884 0.27366476 -0.060133739 -491.50178 0 542395 -491.50178 -491.50178 -0.019454881 -0.023183984 -0.0042084072 -0.030972253 -491.50178 0 Loop time of 18.7209 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.501021892 -491.501780601 -491.501780601 Force two-norm initial, final = 0.634452 3.09768e-05 Force max component initial, final = 0.44031 2.45217e-05 Final line search alpha, max atom move = 1 2.45217e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.459 | 16.459 | 16.459 | 0.0 | 87.92 Neigh | 0.91717 | 0.91717 | 0.91717 | 0.0 | 4.90 Comm | 0.44336 | 0.44336 | 0.44336 | 0.0 | 2.37 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.01 Other | | 0.8996 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9243 ave 9243 max 9243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542395 -491.51372 -491.51372 -23.027543 265.09365 -214.52979 -119.64649 -491.51372 0 542400 -491.51378 -491.51378 -46.961068 -59.068956 -64.386825 -17.427421 -491.51378 0 542500 -491.5138 -491.5138 1.3012242 0.42933133 2.5671879 0.90715338 -491.5138 0 542600 -491.51381 -491.51381 0.52130447 1.0681455 0.42958874 0.066179201 -491.51381 0 542700 -491.51381 -491.51381 0.019127772 0.24111871 -0.081926879 -0.10180852 -491.51381 0 542800 -491.51381 -491.51381 -0.0015733021 -0.0060895728 -0.00084022671 0.0022098931 -491.51381 0 542900 -491.51381 -491.51381 -1.1683554e-05 -2.0053979e-05 -0.00013380378 0.00011880709 -491.51381 0 542981 -491.51381 -491.51381 1.3156154e-07 5.01415e-07 -3.4856845e-07 2.4183807e-07 -491.51381 0 Loop time of 19.5136 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 = -491.513716281 -491.513806096 -491.513806096 Force two-norm initial, final = 0.2901 1.01748e-09 Force max component initial, final = 0.209852 3.96877e-10 Final line search alpha, max atom move = 1 3.96877e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.808 | 17.808 | 17.808 | 0.0 | 91.26 Neigh | 0.29516 | 0.29516 | 0.29516 | 0.0 | 1.51 Comm | 0.37386 | 0.37386 | 0.37386 | 0.0 | 1.92 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.11 Other | | 1.014 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 542981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542981 -491.47757 -491.47757 71.505191 21.853177 -154.78535 347.44775 -491.47757 0 543000 -491.47783 -491.47783 9.5913009 -57.269258 110.42576 -24.382599 -491.47783 0 543100 -491.47787 -491.47787 7.8501476 9.0454211 0.22146891 14.283553 -491.47787 0 543200 -491.47787 -491.47787 -0.33179881 -4.0913947 3.1182527 -0.022254368 -491.47787 0 543300 -491.47787 -491.47787 -0.26562253 0.11465358 0.2481494 -1.1596706 -491.47787 0 543400 -491.47787 -491.47787 0.020136613 -0.014474864 -0.041430598 0.1163153 -491.47787 0 543500 -491.47787 -491.47787 -0.0026488719 0.021620634 0.0092298312 -0.038797081 -491.47787 0 543543 -491.47787 -491.47787 -0.0018925626 -0.0071078927 -0.0096518794 0.011082084 -491.47787 0 Loop time of 19.0695 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.477568362 -491.477874783 -491.477874783 Force two-norm initial, final = 0.318503 1.4473e-05 Force max component initial, final = 0.275041 8.7722e-06 Final line search alpha, max atom move = 1 8.7722e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.218 | 17.218 | 17.218 | 0.0 | 90.29 Neigh | 0.53592 | 0.53592 | 0.53592 | 0.0 | 2.81 Comm | 0.265 | 0.265 | 0.265 | 0.0 | 1.39 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.042064 | 0.042064 | 0.042064 | 0.0 | 0.22 Other | | 1.008 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543543 -491.39468 -491.39468 173.66134 -212.7603 -87.235009 820.97933 -491.39468 0 543600 -491.39608 -491.39608 -14.120045 -17.340408 -27.861243 2.841517 -491.39608 0 543700 -491.39614 -491.39614 0.81257043 -0.57712037 1.1740699 1.8407618 -491.39614 0 543800 -491.39614 -491.39614 0.0134797 -0.89026417 0.11040675 0.82029653 -491.39614 0 543900 -491.39614 -491.39614 -0.19631129 -0.28839733 -0.20584015 -0.094696391 -491.39614 0 544000 -491.39614 -491.39614 0.20015277 0.18223805 0.26172537 0.15649488 -491.39614 0 544100 -491.39614 -491.39614 -0.00061648376 -0.00063025611 -0.00083832078 -0.00038087439 -491.39614 0 544200 -491.39614 -491.39614 5.7401615e-05 -1.9973627e-05 0.00014229682 4.9881653e-05 -491.39614 0 544300 -491.39614 -491.39614 7.8351929e-08 1.1968751e-05 -1.0846926e-05 -8.8676966e-07 -491.39614 0 544400 -491.39614 -491.39614 -5.7243888e-09 2.5281685e-08 3.4378659e-08 -7.683351e-08 -491.39614 0 544500 -491.39614 -491.39614 -5.573761e-10 -2.2597647e-09 4.5427582e-09 -3.9551218e-09 -491.39614 0 544600 -491.39614 -491.39614 -5.5057527e-09 2.3131231e-09 -3.2433662e-10 -1.8506045e-08 -491.39614 0 544632 -491.39614 -491.39614 5.0625812e-10 8.8886029e-10 2.3129408e-09 -1.6830268e-09 -491.39614 0 Loop time of 36.309 on 1 procs for 1089 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.394680107 -491.396143846 -491.396143846 Force two-norm initial, final = 0.711072 4.41535e-12 Force max component initial, final = 0.649917 1.83119e-12 Final line search alpha, max atom move = 1 1.83119e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.519 | 33.519 | 33.519 | 0.0 | 92.32 Neigh | 0.33765 | 0.33765 | 0.33765 | 0.0 | 0.93 Comm | 0.67778 | 0.67778 | 0.67778 | 0.0 | 1.87 Output | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.00 Modify | 0.0025601 | 0.0025601 | 0.0025601 | 0.0 | 0.01 Other | | 1.771 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 544632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544632 -491.2729 -491.2729 252.67422 -431.89574 -29.450699 1219.3691 -491.2729 0 544700 -491.27595 -491.27595 14.983518 15.972911 14.611123 14.366521 -491.27595 0 544800 -491.27603 -491.27603 0.36583976 1.0248378 -1.2760838 1.3487653 -491.27603 0 544900 -491.27604 -491.27604 1.1692294 1.119768 2.7767266 -0.38880642 -491.27604 0 545000 -491.27604 -491.27604 -0.053464499 -0.068396936 0.56770786 -0.65970442 -491.27604 0 545100 -491.27604 -491.27604 0.0087886661 -0.001525998 0.018022721 0.0098692751 -491.27604 0 545128 -491.27604 -491.27604 0.004267482 0.036009463 0.0033259078 -0.026532925 -491.27604 0 Loop time of 17.1872 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.27289514 -491.276035344 -491.276035344 Force two-norm initial, final = 1.07623 3.56996e-05 Force max component initial, final = 0.965395 2.85192e-05 Final line search alpha, max atom move = 1 2.85192e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.182 | 15.182 | 15.182 | 0.0 | 88.34 Neigh | 0.80318 | 0.80318 | 0.80318 | 0.0 | 4.67 Comm | 0.31093 | 0.31093 | 0.31093 | 0.0 | 1.81 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.01 Other | | 0.8893 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545128 -491.12374 -491.12374 312.85661 -603.81733 22.801951 1519.5852 -491.12374 0 545200 -491.12838 -491.12838 -49.422311 -32.427306 -65.602023 -50.237605 -491.12838 0 545300 -491.12847 -491.12847 -1.1058451 2.0019958 -1.1161669 -4.203364 -491.12847 0 545400 -491.12847 -491.12847 0.7603065 0.73811949 0.25824485 1.2845552 -491.12847 0 545500 -491.12847 -491.12847 0.029179362 0.60141206 0.044344216 -0.55821819 -491.12847 0 545600 -491.12847 -491.12847 0.0021542518 0.018274666 -0.0029346489 -0.0088772621 -491.12847 0 545700 -491.12847 -491.12847 3.402741e-08 6.0506001e-06 1.7517035e-07 -6.1236882e-06 -491.12847 0 545800 -491.12847 -491.12847 8.380283e-09 1.206526e-06 -9.2017364e-07 -2.6121152e-07 -491.12847 0 545900 -491.12847 -491.12847 3.9730183e-08 8.3321564e-08 -4.07276e-09 3.9941746e-08 -491.12847 0 546000 -491.12847 -491.12847 -1.4671741e-08 -5.8077315e-09 -2.1891253e-08 -1.6316239e-08 -491.12847 0 546025 -491.12847 -491.12847 2.1935485e-09 3.3099172e-09 2.9270994e-09 3.4362894e-10 -491.12847 0 Loop time of 30.5783 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.123738155 -491.128474157 -491.128474157 Force two-norm initial, final = 1.35772 5.3174e-12 Force max component initial, final = 1.20326 2.62208e-12 Final line search alpha, max atom move = 1 2.62208e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.666 | 27.666 | 27.666 | 0.0 | 90.48 Neigh | 0.90748 | 0.90748 | 0.90748 | 0.0 | 2.97 Comm | 0.57837 | 0.57837 | 0.57837 | 0.0 | 1.89 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.022475 | 0.022475 | 0.022475 | 0.0 | 0.07 Other | | 1.403 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546025 -490.95981 -490.95981 353.63862 -715.08131 63.797873 1712.1993 -490.95981 0 546100 -490.96549 -490.96549 -41.439346 -70.116016 2.2732201 -56.475241 -490.96549 0 546200 -490.9656 -490.9656 -0.93357986 6.467112 -5.1564259 -4.1114256 -490.9656 0 546300 -490.9656 -490.9656 1.4169018 2.3418576 -0.49936988 2.4082178 -490.9656 0 546400 -490.9656 -490.9656 -0.65378726 -0.75183695 -1.201534 -0.0079907968 -490.9656 0 546500 -490.9656 -490.9656 0.020144874 0.014935561 0.020903101 0.02459596 -490.9656 0 546600 -490.9656 -490.9656 0.00015268645 -0.00022739796 0.00032434742 0.00036110988 -490.9656 0 546696 -490.9656 -490.9656 -2.8365182e-06 -4.3838456e-06 -7.7998831e-06 3.6741741e-06 -490.9656 0 Loop time of 23.0664 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 = energy tolerance Energy initial, next-to-last, final = -490.959808261 -490.965601049 -490.965601049 Force two-norm initial, final = 1.53882 1.16531e-08 Force max component initial, final = 1.35604 6.17816e-09 Final line search alpha, max atom move = 1 6.17816e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.778 | 20.778 | 20.778 | 0.0 | 90.08 Neigh | 0.78709 | 0.78709 | 0.78709 | 0.0 | 3.41 Comm | 0.52144 | 0.52144 | 0.52144 | 0.0 | 2.26 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0016024 | 0.0016024 | 0.0016024 | 0.0 | 0.01 Other | | 0.978 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546696 -490.88816 -490.88816 164.50955 -8.9780222 -291.43148 793.93815 -490.88816 0 546700 -490.88896 -490.88896 192.04394 -14.240923 349.78705 240.58569 -490.88896 0 546800 -490.88939 -490.88939 -2.7530271 3.2784432 -12.701003 1.1634787 -490.88939 0 546900 -490.88939 -490.88939 -0.79025323 -4.5321621 0.37622346 1.7851789 -490.88939 0 547000 -490.88939 -490.88939 -0.0065302638 -0.23306425 0.27778222 -0.064308759 -490.88939 0 547100 -490.88939 -490.88939 -0.0086252164 -0.031588199 0.01217668 -0.0064641294 -490.88939 0 547200 -490.88939 -490.88939 -8.6078796e-07 1.3223479e-06 -6.5223407e-07 -3.2524777e-06 -490.88939 0 547300 -490.88939 -490.88939 -5.4287355e-08 -5.6962033e-08 -5.8241047e-08 -4.7658986e-08 -490.88939 0 547400 -490.88939 -490.88939 3.5486208e-08 1.5680422e-09 4.5211057e-08 5.9679526e-08 -490.88939 0 547500 -490.88939 -490.88939 1.2856132e-08 1.9583833e-08 8.5959733e-09 1.0388589e-08 -490.88939 0 547504 -490.88939 -490.88939 -1.0537657e-09 2.43101e-09 7.6158733e-10 -6.3538945e-09 -490.88939 0 Loop time of 27.252 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.888157346 -490.889392005 -490.889392005 Force two-norm initial, final = 0.701728 6.46832e-12 Force max component initial, final = 0.628927 5.03291e-12 Final line search alpha, max atom move = 1 5.03291e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.819 | 24.819 | 24.819 | 0.0 | 91.07 Neigh | 0.50772 | 0.50772 | 0.50772 | 0.0 | 1.86 Comm | 0.54342 | 0.54342 | 0.54342 | 0.0 | 1.99 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0018485 | 0.0018485 | 0.0018485 | 0.0 | 0.01 Other | | 1.379 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 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 : 547504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547504 -490.70713 -490.70713 386.92408 -753.30166 29.896711 1884.1772 -490.70713 0 547600 -490.71382 -490.71382 -29.021645 -17.105896 -73.327027 3.3679884 -490.71382 0 547700 -490.71385 -490.71385 1.188943 -0.048040319 2.4932986 1.1215708 -490.71385 0 547800 -490.71385 -490.71385 1.5795809 1.842933 0.79050698 2.1053027 -490.71385 0 547900 -490.71385 -490.71385 -0.098592311 -1.0382654 1.1892835 -0.44679504 -490.71385 0 548000 -490.71385 -490.71385 -0.0016605273 -0.24217626 0.048422991 0.18877169 -490.71385 0 548100 -490.71385 -490.71385 -0.0050261296 -0.0052709577 -0.0043546046 -0.0054528266 -490.71385 0 548111 -490.71385 -490.71385 0.0023114825 0.0032967469 0.00030971058 0.00332799 -490.71385 0 Loop time of 21.0189 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.707133204 -490.7138511 -490.7138511 Force two-norm initial, final = 1.6817 3.79003e-06 Force max component initial, final = 1.49273 2.63612e-06 Final line search alpha, max atom move = 1 2.63612e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.142 | 19.142 | 19.142 | 0.0 | 91.07 Neigh | 0.72675 | 0.72675 | 0.72675 | 0.0 | 3.46 Comm | 0.37173 | 0.37173 | 0.37173 | 0.0 | 1.77 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.01 Other | | 0.7764 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548111 -490.54105 -490.54105 371.57248 -745.81427 51.577624 1808.9541 -490.54105 0 548200 -490.54703 -490.54703 3.4116494 -3.3832263 3.9351474 9.6830271 -490.54703 0 548300 -490.54711 -490.54711 0.32931851 -3.4825734 4.3138721 0.15665681 -490.54711 0 548400 -490.54711 -490.54711 0.19123094 0.53599583 0.51946375 -0.48176675 -490.54711 0 548500 -490.54711 -490.54711 0.0082038066 0.10286134 0.088387814 -0.16663773 -490.54711 0 548600 -490.54711 -490.54711 0.0084081152 0.0061158581 0.0076031252 0.011505362 -490.54711 0 548700 -490.54711 -490.54711 0.00016232015 0.00064130435 -1.2939354e-05 -0.00014140456 -490.54711 0 548800 -490.54711 -490.54711 3.3015045e-06 -5.7228761e-07 8.2753024e-06 2.2014988e-06 -490.54711 0 548900 -490.54711 -490.54711 -8.9509371e-09 6.6380573e-09 -7.7985536e-09 -2.5692315e-08 -490.54711 0 548985 -490.54711 -490.54711 2.2553147e-09 9.6151459e-09 4.1827108e-09 -7.0319126e-09 -490.54711 0 Loop time of 29.7939 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.541048119 -490.547111392 -490.547111392 Force two-norm initial, final = 1.62062 1.39402e-11 Force max component initial, final = 1.43349 7.62322e-12 Final line search alpha, max atom move = 1 7.62322e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.05 | 27.05 | 27.05 | 0.0 | 90.79 Neigh | 0.56045 | 0.56045 | 0.56045 | 0.0 | 1.88 Comm | 0.81137 | 0.81137 | 0.81137 | 0.0 | 2.72 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.0020795 | 0.0020795 | 0.0020795 | 0.0 | 0.01 Other | | 1.37 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548985 -490.39182 -490.39182 336.33597 -694.7727 60.206695 1643.5739 -490.39182 0 549000 -490.39594 -490.39594 -12.343652 35.254498 10.927844 -83.213298 -490.39594 0 549100 -490.39674 -490.39674 -15.18037 -28.887461 -16.740563 0.086913574 -490.39674 0 549200 -490.39674 -490.39674 0.10017117 0.79812094 -0.78174512 0.28413769 -490.39674 0 549300 -490.39674 -490.39674 0.86782104 1.1552295 0.98714467 0.46108897 -490.39674 0 549400 -490.39674 -490.39674 -1.381891 -0.60450421 -2.2401612 -1.3010077 -490.39674 0 549500 -490.39674 -490.39674 -0.11537445 -0.13289946 -0.056128077 -0.1570958 -490.39674 0 549600 -490.39674 -490.39674 -0.03647531 -0.036330432 -0.074873592 0.0017780939 -490.39674 0 549700 -490.39674 -490.39674 6.1576046e-05 -0.009807336 0.010395188 -0.00040312384 -490.39674 0 549800 -490.39674 -490.39674 -4.0945244e-07 2.2608982e-06 -2.949009e-06 -5.4024644e-07 -490.39674 0 549900 -490.39674 -490.39674 1.6259306e-08 7.3891307e-09 5.0595472e-08 -9.2066833e-09 -490.39674 0 550000 -490.39674 -490.39674 6.1575601e-09 -3.0495284e-09 1.2908529e-08 8.6136794e-09 -490.39674 0 550100 -490.39674 -490.39674 -2.0789178e-09 -4.1158028e-09 -5.7948411e-09 3.6738903e-09 -490.39674 0 550155 -490.39674 -490.39674 -3.6661293e-09 -5.6704872e-09 -1.6153482e-09 -3.7125526e-09 -490.39674 0 Loop time of 39.7343 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.39181938 -490.396744988 -490.396744988 Force two-norm initial, final = 1.47728 6.77702e-12 Force max component initial, final = 1.30276 4.49665e-12 Final line search alpha, max atom move = 1 4.49665e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.099 | 36.099 | 36.099 | 0.0 | 90.85 Neigh | 0.83411 | 0.83411 | 0.83411 | 0.0 | 2.10 Comm | 0.85435 | 0.85435 | 0.85435 | 0.0 | 2.15 Output | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.00 Modify | 0.0027986 | 0.0027986 | 0.0027986 | 0.0 | 0.01 Other | | 1.943 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71098 ave 71098 max 71098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71098 Ave neighs/atom = 612.914 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 : 550155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550155 -490.26489 -490.26489 290.61688 -604.30174 58.986788 1417.1656 -490.26489 0 550200 -490.26831 -490.26831 -96.113613 -14.983987 -146.72186 -126.63499 -490.26831 0 550300 -490.26848 -490.26848 -2.9494232 3.5902812 -9.3032295 -3.1353212 -490.26848 0 550400 -490.26848 -490.26848 1.6502067 4.4601173 2.5350145 -2.0445117 -490.26848 0 550500 -490.26848 -490.26848 0.0266549 0.57037931 -0.31179897 -0.17861564 -490.26848 0 550600 -490.26848 -490.26848 -0.014813535 -0.023256801 0.0086476692 -0.029831475 -490.26848 0 550700 -490.26848 -490.26848 -0.00064653905 -0.0039656687 -0.00052233477 0.0025483863 -490.26848 0 550800 -490.26848 -490.26848 5.3436175e-05 0.0001840966 -0.00017644519 0.00015265711 -490.26848 0 550900 -490.26848 -490.26848 8.2817362e-07 1.0499996e-06 6.7589535e-07 7.5862591e-07 -490.26848 0 551000 -490.26848 -490.26848 -7.0812397e-08 -2.0568363e-07 1.0358281e-08 -1.7111843e-08 -490.26848 0 551010 -490.26848 -490.26848 6.8316769e-09 1.8655398e-08 1.6256882e-08 -1.441725e-08 -490.26848 0 Loop time of 29.4047 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.26488574 -490.268482277 -490.268482277 Force two-norm initial, final = 1.27468 3.05945e-11 Force max component initial, final = 1.12356 1.4796e-11 Final line search alpha, max atom move = 1 1.4796e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.606 | 26.606 | 26.606 | 0.0 | 90.48 Neigh | 0.90933 | 0.90933 | 0.90933 | 0.0 | 3.09 Comm | 0.5208 | 0.5208 | 0.5208 | 0.0 | 1.77 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.002095 | 0.002095 | 0.002095 | 0.0 | 0.01 Other | | 1.366 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551010 -490.16411 -490.16411 230.06959 -487.18513 46.087032 1131.3069 -490.16411 0 551100 -490.16637 -490.16637 3.6867328 6.4180066 1.8023637 2.8398282 -490.16637 0 551200 -490.16639 -490.16639 1.1690421 -4.5699268 3.5646628 4.5123903 -490.16639 0 551300 -490.16639 -490.16639 0.044310512 -0.25923604 -0.039601167 0.43176874 -490.16639 0 551400 -490.16639 -490.16639 -0.0020452655 0.0010489557 0.0005973262 -0.0077820784 -490.16639 0 551500 -490.16639 -490.16639 4.6104329e-05 0.00016234977 0.00014554674 -0.00016958352 -490.16639 0 551532 -490.16639 -490.16639 6.7625984e-06 1.1818012e-06 8.8580799e-06 1.0247914e-05 -490.16639 0 Loop time of 18.2287 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 = -490.164105278 -490.166386897 -490.166386897 Force two-norm initial, final = 1.01881 1.80699e-08 Force max component initial, final = 0.897103 8.12577e-09 Final line search alpha, max atom move = 1 8.12577e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.987 | 15.987 | 15.987 | 0.0 | 87.70 Neigh | 0.78954 | 0.78954 | 0.78954 | 0.0 | 4.33 Comm | 0.53435 | 0.53435 | 0.53435 | 0.0 | 2.93 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.01 Other | | 0.9168 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 76 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 : 551532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551532 -490.09207 -490.09207 163.70448 -353.4961 36.48324 808.12629 -490.09207 0 551600 -490.09323 -490.09323 14.708888 26.103238 -14.430368 32.453796 -490.09323 0 551700 -490.09325 -490.09325 -0.67442066 -3.1697895 0.99718397 0.14934357 -490.09325 0 551800 -490.09325 -490.09325 -0.6747576 -1.1061465 -0.61984954 -0.29827678 -490.09325 0 551900 -490.09325 -490.09325 0.13965845 0.42680138 1.5754048 -1.5832308 -490.09325 0 552000 -490.09325 -490.09325 -0.0041344001 -0.0062655566 0.0032011363 -0.00933878 -490.09325 0 552100 -490.09325 -490.09325 -1.9844549e-05 -1.7152912e-07 -0.00022170035 0.00016233823 -490.09325 0 552200 -490.09325 -490.09325 -9.7718858e-06 -2.2979977e-05 -4.5719232e-06 -1.7637568e-06 -490.09325 0 552300 -490.09325 -490.09325 -3.5519009e-07 -2.6838016e-07 -4.5363733e-07 -3.4355279e-07 -490.09325 0 552397 -490.09325 -490.09325 2.4723234e-09 2.0048294e-09 2.1592993e-09 3.2528415e-09 -490.09325 0 Loop time of 29.2876 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 = -490.09207426 -490.093250106 -490.093250106 Force two-norm initial, final = 0.729852 5.36512e-12 Force max component initial, final = 0.640933 2.57973e-12 Final line search alpha, max atom move = 1 2.57973e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.731 | 26.731 | 26.731 | 0.0 | 91.27 Neigh | 0.64571 | 0.64571 | 0.64571 | 0.0 | 2.20 Comm | 0.59141 | 0.59141 | 0.59141 | 0.0 | 2.02 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.00 Modify | 0.0020955 | 0.0020955 | 0.0020955 | 0.0 | 0.01 Other | | 1.317 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552397 -490.05036 -490.05036 96.087964 -204.43995 20.5264 472.17744 -490.05036 0 552400 -490.05049 -490.05049 -109.15635 74.155281 -577.59199 175.96764 -490.05049 0 552500 -490.05077 -490.05077 -0.7334142 -1.6320437 0.047524103 -0.61572305 -490.05077 0 552600 -490.05077 -490.05077 0.80897725 0.15571502 0.18005543 2.0911613 -490.05077 0 552700 -490.05077 -490.05077 0.66710511 0.19861118 0.38580108 1.4169031 -490.05077 0 552800 -490.05077 -490.05077 0.49252232 0.76770099 0.21925839 0.49060758 -490.05077 0 552900 -490.05077 -490.05077 0.22602096 0.70817087 0.38116026 -0.41126825 -490.05077 0 553000 -490.05077 -490.05077 0.012348469 -0.019758547 0.041612363 0.01519159 -490.05077 0 553100 -490.05077 -490.05077 0.025309283 -0.025469533 0.03308885 0.06830853 -490.05077 0 553200 -490.05077 -490.05077 1.3731664e-06 3.1999118e-05 -5.0086417e-05 2.2206798e-05 -490.05077 0 553300 -490.05077 -490.05077 -4.1625625e-08 -3.5913051e-08 -2.5419395e-08 -6.3544429e-08 -490.05077 0 553383 -490.05077 -490.05077 -3.4653448e-08 -9.9102433e-09 -2.6218543e-08 -6.7831557e-08 -490.05077 0 Loop time of 33.1444 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.050361827 -490.050769828 -490.050769828 Force two-norm initial, final = 0.425992 6.05413e-11 Force max component initial, final = 0.374533 5.38027e-11 Final line search alpha, max atom move = 1 5.38027e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.418 | 30.418 | 30.418 | 0.0 | 91.77 Neigh | 0.34253 | 0.34253 | 0.34253 | 0.0 | 1.03 Comm | 0.5853 | 0.5853 | 0.5853 | 0.0 | 1.77 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.022809 | 0.022809 | 0.022809 | 0.0 | 0.07 Other | | 1.775 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553383 -490.0398 -490.0398 24.445773 -52.537394 5.0520385 120.82267 -490.0398 0 553400 -490.03984 -490.03984 -35.848609 -42.528814 -33.478739 -31.538273 -490.03984 0 553500 -490.03984 -490.03984 2.2268146 3.1588065 2.1118116 1.4098257 -490.03984 0 553600 -490.03984 -490.03984 1.3283525 1.9257599 0.046259085 2.0130386 -490.03984 0 553700 -490.03984 -490.03984 0.41701183 -0.15613127 0.57853617 0.82863058 -490.03984 0 553800 -490.03984 -490.03984 0.62149446 -0.8670299 2.3629833 0.36852995 -490.03984 0 553900 -490.03984 -490.03984 0.0065523234 -0.00014903327 0.015694686 0.0041113179 -490.03984 0 553970 -490.03984 -490.03984 0.0021369907 0.0015784142 -0.0015047185 0.0063372764 -490.03984 0 Loop time of 19.6083 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.039798882 -490.039841852 -490.039841852 Force two-norm initial, final = 0.1117 7.22954e-06 Force max component initial, final = 0.0958437 5.02707e-06 Final line search alpha, max atom move = 1 5.02707e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.267 | 18.267 | 18.267 | 0.0 | 93.16 Neigh | 0.072488 | 0.072488 | 0.072488 | 0.0 | 0.37 Comm | 0.35253 | 0.35253 | 0.35253 | 0.0 | 1.80 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.11 Other | | 0.8941 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 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 : 553970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553970 -490.06057 -490.06057 -44.495111 102.95525 -10.809892 -225.63069 -490.06057 0 554000 -490.06067 -490.06067 -26.092308 -13.711843 -25.575676 -38.989404 -490.06067 0 554100 -490.06068 -490.06068 5.0748124 1.1477538 7.9033886 6.1732946 -490.06068 0 554200 -490.06068 -490.06068 1.4551109 3.0509378 0.31954506 0.9948498 -490.06068 0 554300 -490.06068 -490.06068 -0.025558975 0.087606911 -0.26579671 0.10151287 -490.06068 0 554400 -490.06068 -490.06068 0.015267491 0.0061691132 0.0064036312 0.033229729 -490.06068 0 554500 -490.06068 -490.06068 0.00032965144 -0.00023940587 0.0012038388 2.4521359e-05 -490.06068 0 554600 -490.06068 -490.06068 6.0293671e-06 1.8860418e-06 3.0440842e-05 -1.4238783e-05 -490.06068 0 554700 -490.06068 -490.06068 2.6492667e-08 7.7205183e-08 7.0384863e-08 -6.8112046e-08 -490.06068 0 554714 -490.06068 -490.06068 -5.8572082e-08 -3.6548698e-07 1.7008346e-08 1.7276239e-07 -490.06068 0 Loop time of 25.0425 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.06057327 -490.060682537 -490.060682537 Force two-norm initial, final = 0.206487 3.23173e-10 Force max component initial, final = 0.178987 2.89913e-10 Final line search alpha, max atom move = 1 2.89913e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.286 | 23.286 | 23.286 | 0.0 | 92.99 Neigh | 0.30639 | 0.30639 | 0.30639 | 0.0 | 1.22 Comm | 0.37131 | 0.37131 | 0.37131 | 0.0 | 1.48 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.01 Other | | 1.076 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554714 -490.11226 -490.11226 -112.96157 252.56003 -26.125048 -565.31969 -490.11226 0 554800 -490.11285 -490.11285 -3.6221568 -6.1520402 -19.913914 15.199484 -490.11285 0 554900 -490.11286 -490.11286 -0.36860919 1.2757665 -0.9460201 -1.4355739 -490.11286 0 555000 -490.11286 -490.11286 -0.47025795 0.14585553 -0.49073294 -1.0658965 -490.11286 0 555100 -490.11286 -490.11286 -0.29795842 -0.33365836 -0.18279109 -0.37742581 -490.11286 0 555200 -490.11286 -490.11286 0.0054332117 -0.013158774 0.026288764 0.0031696444 -490.11286 0 555300 -490.11286 -490.11286 -0.00014427065 -0.00078316594 0.0015108468 -0.0011604928 -490.11286 0 555400 -490.11286 -490.11286 -0.0002318104 -0.00050012597 -0.00016054016 -3.4765076e-05 -490.11286 0 555500 -490.11286 -490.11286 -2.4595473e-08 -2.30326e-08 -2.4096131e-08 -2.6657687e-08 -490.11286 0 555563 -490.11286 -490.11286 4.3754012e-08 3.4926973e-08 3.2803184e-08 6.3531879e-08 -490.11286 0 Loop time of 28.8594 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 = -490.112261124 -490.112856253 -490.112856253 Force two-norm initial, final = 0.512278 7.76974e-11 Force max component initial, final = 0.448438 5.03983e-11 Final line search alpha, max atom move = 1 5.03983e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.008 | 26.008 | 26.008 | 0.0 | 90.12 Neigh | 0.76111 | 0.76111 | 0.76111 | 0.0 | 2.64 Comm | 0.64322 | 0.64322 | 0.64322 | 0.0 | 2.23 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.0020332 | 0.0020332 | 0.0020332 | 0.0 | 0.01 Other | | 1.444 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71038 ave 71038 max 71038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71038 Ave neighs/atom = 612.397 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 : 555563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555563 -490.19379 -490.19379 -176.41104 386.88516 -36.421698 -879.69659 -490.19379 0 555600 -490.19512 -490.19512 -47.395505 8.0683907 -115.28177 -34.973133 -490.19512 0 555700 -490.19523 -490.19523 2.2769281 -0.031448382 4.92459 1.9376427 -490.19523 0 555800 -490.19524 -490.19524 -1.1196994 -0.61661096 -0.162829 -2.5796583 -490.19524 0 555900 -490.19524 -490.19524 -0.50389448 0.37487754 -0.46371871 -1.4228423 -490.19524 0 556000 -490.19524 -490.19524 -0.029702989 -0.020287815 0.071995011 -0.14081616 -490.19524 0 556100 -490.19524 -490.19524 -0.00064939358 4.2716176e-05 -0.0035620187 0.0015711218 -490.19524 0 556200 -490.19524 -490.19524 -6.2356089e-05 0.00011527458 -9.4709469e-05 -0.00020763338 -490.19524 0 556300 -490.19524 -490.19524 2.7098052e-06 7.302754e-06 -1.3982274e-06 2.224889e-06 -490.19524 0 556303 -490.19524 -490.19524 -3.54559e-07 8.6589331e-05 4.0172936e-05 -0.00012782594 -490.19524 0 Loop time of 25.336 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.193792291 -490.19523814 -490.19523814 Force two-norm initial, final = 0.794938 1.27913e-07 Force max component initial, final = 0.697758 1.01395e-07 Final line search alpha, max atom move = 1 1.01395e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.674 | 22.674 | 22.674 | 0.0 | 89.49 Neigh | 0.8602 | 0.8602 | 0.8602 | 0.0 | 3.40 Comm | 0.49501 | 0.49501 | 0.49501 | 0.0 | 1.95 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.09 Other | | 1.284 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556303 -490.30322 -490.30322 -239.04788 509.37218 -50.447221 -1176.0686 -490.30322 0 556400 -490.30579 -490.30579 -0.29416946 -1.7617655 14.839082 -13.959825 -490.30579 0 556500 -490.30581 -490.30581 1.6665066 0.72977161 3.6790576 0.59069069 -490.30581 0 556600 -490.30581 -490.30581 0.5006346 0.82397366 0.47515894 0.20277121 -490.30581 0 556700 -490.30581 -490.30581 0.00919294 -0.0017831635 0.013580642 0.015781341 -490.30581 0 556800 -490.30581 -490.30581 0.0018819187 -3.162273e-05 0.0049153314 0.00076204736 -490.30581 0 556900 -490.30581 -490.30581 2.9171512e-06 2.3519794e-06 3.4960214e-06 2.9034529e-06 -490.30581 0 557000 -490.30581 -490.30581 -1.5863403e-07 -3.3821457e-07 -2.6487258e-07 1.2718506e-07 -490.30581 0 557100 -490.30581 -490.30581 -4.2241351e-08 -6.4083893e-08 -1.3988242e-08 -4.8651917e-08 -490.30581 0 557120 -490.30581 -490.30581 1.2921808e-09 -5.716943e-09 3.6507178e-09 5.9427676e-09 -490.30581 0 Loop time of 28.2682 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.303223458 -490.305812255 -490.305812255 Force two-norm initial, final = 1.05976 8.91116e-12 Force max component initial, final = 0.932712 4.71346e-12 Final line search alpha, max atom move = 1 4.71346e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.265 | 25.265 | 25.265 | 0.0 | 89.38 Neigh | 1.221 | 1.221 | 1.221 | 0.0 | 4.32 Comm | 0.47009 | 0.47009 | 0.47009 | 0.0 | 1.66 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.01 Other | | 1.309 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557120 -490.43757 -490.43757 -289.63518 604.5968 -55.122443 -1418.3799 -490.43757 0 557200 -490.44139 -490.44139 12.767772 23.606171 21.470866 -6.7737232 -490.44139 0 557300 -490.44142 -490.44142 0.19564406 -0.40045497 -0.38774685 1.375134 -490.44142 0 557400 -490.44142 -490.44142 0.11044547 -0.32010642 0.91282548 -0.26138266 -490.44142 0 557500 -490.44142 -490.44142 0.12155019 0.14320868 0.095425877 0.12601602 -490.44142 0 557600 -490.44142 -490.44142 0.0068680492 -0.0046955954 0.0036715332 0.02162821 -490.44142 0 557700 -490.44142 -490.44142 0.0008399887 0.0023244645 0.0025531328 -0.0023576312 -490.44142 0 557800 -490.44142 -490.44142 6.1875541e-05 0.00011600002 3.425427e-06 6.620118e-05 -490.44142 0 557900 -490.44142 -490.44142 1.2909712e-07 1.2877501e-07 1.5173487e-07 1.0678149e-07 -490.44142 0 557948 -490.44142 -490.44142 -3.3445005e-08 -2.3918002e-08 2.8524953e-09 -7.9269509e-08 -490.44142 0 Loop time of 28.2379 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 = -490.437565014 -490.44142376 -490.44142376 Force two-norm initial, final = 1.27559 7.14293e-11 Force max component initial, final = 1.12469 6.28625e-11 Final line search alpha, max atom move = 1 6.28625e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.734 | 25.734 | 25.734 | 0.0 | 91.13 Neigh | 0.57257 | 0.57257 | 0.57257 | 0.0 | 2.03 Comm | 0.65798 | 0.65798 | 0.65798 | 0.0 | 2.33 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.022283 | 0.022283 | 0.022283 | 0.0 | 0.08 Other | | 1.25 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71122 ave 71122 max 71122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71122 Ave neighs/atom = 613.121 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 : 557948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557948 -490.59244 -490.59244 -329.82964 671.28639 -51.425517 -1609.3498 -490.59244 0 558000 -490.59727 -490.59727 79.430169 55.33288 81.277218 101.68041 -490.59727 0 558100 -490.59751 -490.59751 -18.414301 -25.654671 -7.371726 -22.216506 -490.59751 0 558200 -490.59751 -490.59751 2.4593213 1.4353353 1.8217966 4.1208319 -490.59751 0 558300 -490.59751 -490.59751 -1.146734 -3.5619737 -1.2007189 1.3224904 -490.59751 0 558400 -490.59751 -490.59751 -0.086627853 -0.081556654 -0.10540105 -0.072925853 -490.59751 0 558500 -490.59751 -490.59751 -0.011451888 -0.015464558 -0.0087698363 -0.010121269 -490.59751 0 558600 -490.59751 -490.59751 -0.0022708484 0.00040778769 0.0059797376 -0.01320007 -490.59751 0 558700 -490.59751 -490.59751 0.00023202668 -0.00090884806 0.0029674087 -0.0013624806 -490.59751 0 558800 -490.59751 -490.59751 -1.9091263e-07 -2.9166057e-07 -1.8435558e-07 -9.6721732e-08 -490.59751 0 558900 -490.59751 -490.59751 -2.6244973e-10 2.178769e-08 7.2983812e-09 -2.9873421e-08 -490.59751 0 558929 -490.59751 -490.59751 6.8238036e-09 5.0409129e-10 8.9187699e-09 1.104855e-08 -490.59751 0 Loop time of 34.3669 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.59243555 -490.59751385 -490.59751385 Force two-norm initial, final = 1.44317 1.2982e-11 Force max component initial, final = 1.27584 8.76013e-12 Final line search alpha, max atom move = 1 8.76013e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.747 | 30.747 | 30.747 | 0.0 | 89.47 Neigh | 1.1758 | 1.1758 | 1.1758 | 0.0 | 3.42 Comm | 0.80791 | 0.80791 | 0.80791 | 0.0 | 2.35 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.018752 | 0.018752 | 0.018752 | 0.0 | 0.05 Other | | 1.617 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 Neighbor list builds = 140 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558929 -490.76187 -490.76187 -359.86851 700.61724 -42.608984 -1737.6138 -490.76187 0 559000 -490.76779 -490.76779 2.5993359 -84.907609 8.1724905 84.533126 -490.76779 0 559100 -490.7679 -490.7679 -5.7033887 -10.986315 -6.2999356 0.17608475 -490.7679 0 559200 -490.7679 -490.7679 -1.5268112 -2.8987406 -2.7975703 1.1158773 -490.7679 0 559300 -490.7679 -490.7679 0.19745488 0.073007248 0.35128251 0.16807487 -490.7679 0 559400 -490.7679 -490.7679 0.0058351236 0.019495479 -0.020570522 0.018580414 -490.7679 0 559500 -490.7679 -490.7679 0.00017829861 0.00047803605 0.00053485111 -0.00047799132 -490.7679 0 559600 -490.7679 -490.7679 3.0648848e-05 3.7003843e-05 5.6909974e-05 -1.9672734e-06 -490.7679 0 559700 -490.7679 -490.7679 2.1560175e-07 -5.7680301e-08 -7.4497583e-08 7.7898314e-07 -490.7679 0 559800 -490.7679 -490.7679 4.0433156e-09 9.9905217e-09 -7.2712526e-09 9.4106776e-09 -490.7679 0 559891 -490.7679 -490.7679 -2.0376104e-09 -2.188024e-09 -1.2932997e-09 -2.6315074e-09 -490.7679 0 Loop time of 33.0808 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.761865667 -490.767903271 -490.767903271 Force two-norm initial, final = 1.55115 3.95517e-12 Force max component initial, final = 1.3772 2.08602e-12 Final line search alpha, max atom move = 1 2.08602e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.719 | 29.719 | 29.719 | 0.0 | 89.84 Neigh | 1.0187 | 1.0187 | 1.0187 | 0.0 | 3.08 Comm | 0.69238 | 0.69238 | 0.69238 | 0.0 | 2.09 Output | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.00 Modify | 0.0023975 | 0.0023975 | 0.0023975 | 0.0 | 0.01 Other | | 1.647 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559891 -490.93793 -490.93793 -367.84658 692.12764 -21.596969 -1774.0704 -490.93793 0 559900 -490.94238 -490.94238 -422.50293 13.527662 -825.18462 -455.85184 -490.94238 0 560000 -490.9443 -490.9443 18.951492 29.695447 47.537317 -20.378287 -490.9443 0 560100 -490.94438 -490.94438 4.3715794 10.474327 7.5548247 -4.9144134 -490.94438 0 560200 -490.94439 -490.94439 -1.145631 -2.9315332 2.726029 -3.2313889 -490.94439 0 560300 -490.94439 -490.94439 -0.15071252 0.57702041 0.56852294 -1.5976809 -490.94439 0 560400 -490.94439 -490.94439 0.00011346584 -0.0011394772 -0.0030818132 0.004561688 -490.94439 0 560500 -490.94439 -490.94439 0.00052981608 0.00018557879 0.0011285906 0.00027527887 -490.94439 0 560600 -490.94439 -490.94439 -2.1052471e-07 1.2250016e-05 -1.8702299e-05 5.820709e-06 -490.94439 0 560700 -490.94439 -490.94439 -2.2552748e-07 -3.5204431e-07 -1.8567048e-07 -1.3886765e-07 -490.94439 0 560800 -490.94439 -490.94439 -1.804309e-09 -7.2782807e-10 -6.1016837e-09 1.4165847e-09 -490.94439 0 560801 -490.94439 -490.94439 1.2072273e-09 1.4423503e-09 1.1020794e-09 1.0772523e-09 -490.94439 0 Loop time of 32.2465 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.937929807 -490.944387939 -490.944387939 Force two-norm initial, final = 1.5777 2.66237e-12 Force max component initial, final = 1.40574 1.1423e-12 Final line search alpha, max atom move = 1 1.1423e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.237 | 28.237 | 28.237 | 0.0 | 87.57 Neigh | 1.6958 | 1.6958 | 1.6958 | 0.0 | 5.26 Comm | 0.63601 | 0.63601 | 0.63601 | 0.0 | 1.97 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.01849 | 0.01849 | 0.01849 | 0.0 | 0.06 Other | | 1.658 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560801 -491.11064 -491.11064 -352.55436 631.59958 12.816626 -1702.0793 -491.11064 0 560900 -491.11673 -491.11673 -32.46629 12.916353 -67.443412 -42.87181 -491.11673 0 561000 -491.11679 -491.11679 -1.871007 6.6489639 -6.5868989 -5.6750861 -491.11679 0 561100 -491.11679 -491.11679 -0.17705211 -1.6418271 2.3428855 -1.2322147 -491.11679 0 561200 -491.11679 -491.11679 0.048756201 0.02519163 0.15024052 -0.029163545 -491.11679 0 561300 -491.11679 -491.11679 7.6006939e-05 -5.0799203e-05 0.00016106916 0.00011775086 -491.11679 0 561400 -491.11679 -491.11679 2.574272e-07 -1.4010417e-06 6.5241824e-07 1.5209051e-06 -491.11679 0 561500 -491.11679 -491.11679 1.5054145e-08 -6.4455302e-08 -2.3329653e-08 1.3294739e-07 -491.11679 0 561527 -491.11679 -491.11679 -4.0091307e-07 -6.7370029e-07 -2.2176636e-07 -3.0727254e-07 -491.11679 0 Loop time of 24.9491 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 = energy tolerance Energy initial, next-to-last, final = -491.110643949 -491.116787504 -491.116787504 Force two-norm initial, final = 1.50639 6.201e-10 Force max component initial, final = 1.34836 5.33427e-10 Final line search alpha, max atom move = 1 5.33427e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.469 | 22.469 | 22.469 | 0.0 | 90.06 Neigh | 0.73064 | 0.73064 | 0.73064 | 0.0 | 2.93 Comm | 0.5378 | 0.5378 | 0.5378 | 0.0 | 2.16 Output | 0.016666 | 0.016666 | 0.016666 | 0.0 | 0.07 Modify | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 0.01 Other | | 1.193 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 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 : 561527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561527 -491.26829 -491.26829 -317.21661 518.19233 59.228273 -1529.0704 -491.26829 0 561600 -491.27314 -491.27314 -85.267398 -138.68357 -63.844047 -53.274574 -491.27314 0 561700 -491.27335 -491.27335 8.5021875 13.686064 2.7966373 9.0238608 -491.27335 0 561800 -491.27336 -491.27336 -0.17295686 -0.67422082 0.29471529 -0.13936503 -491.27336 0 561900 -491.27336 -491.27336 0.06944937 -0.032373974 -0.012995365 0.25371745 -491.27336 0 562000 -491.27336 -491.27336 -0.00069185993 -0.00077755462 -0.00079829442 -0.00049973073 -491.27336 0 562054 -491.27336 -491.27336 -2.3085217e-07 -4.6704281e-07 -4.998648e-07 2.7435112e-07 -491.27336 0 Loop time of 18.6908 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.268285624 -491.273360113 -491.273360113 Force two-norm initial, final = 1.34252 3.94022e-09 Force max component initial, final = 1.21102 7.89117e-10 Final line search alpha, max atom move = 1 7.89117e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.264 | 16.264 | 16.264 | 0.0 | 87.02 Neigh | 1.1081 | 1.1081 | 1.1081 | 0.0 | 5.93 Comm | 0.54529 | 0.54529 | 0.54529 | 0.0 | 2.92 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.01 Other | | 0.772 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562054 -491.39847 -491.39847 -259.17699 350.12746 119.58528 -1247.2437 -491.39847 0 562100 -491.40176 -491.40176 74.406908 57.155191 156.38478 9.6807567 -491.40176 0 562200 -491.40189 -491.40189 0.30474507 -8.7595374 16.671147 -6.9973746 -491.40189 0 562300 -491.4019 -491.4019 -0.24525559 0.57652845 2.6922792 -4.0045745 -491.4019 0 562400 -491.4019 -491.4019 3.240478e-06 -0.0013426024 0.03600798 -0.034655656 -491.4019 0 562500 -491.4019 -491.4019 -0.0013017256 -0.00056951246 -0.0015546354 -0.0017810289 -491.4019 0 562600 -491.4019 -491.4019 -3.3896955e-05 -1.5327895e-05 -2.9003936e-05 -5.7359034e-05 -491.4019 0 562700 -491.4019 -491.4019 -2.3802098e-07 5.9822258e-08 1.3083315e-07 -9.0471836e-07 -491.4019 0 562760 -491.4019 -491.4019 6.3473857e-09 1.0249707e-08 7.6782966e-09 1.114154e-09 -491.4019 0 Loop time of 24.2325 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.398466508 -491.401901586 -491.401901586 Force two-norm initial, final = 1.08312 1.87193e-11 Force max component initial, final = 0.987614 8.11338e-12 Final line search alpha, max atom move = 1 8.11338e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.644 | 21.644 | 21.644 | 0.0 | 89.32 Neigh | 0.63504 | 0.63504 | 0.63504 | 0.0 | 2.62 Comm | 0.54378 | 0.54378 | 0.54378 | 0.0 | 2.24 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.022142 | 0.022142 | 0.022142 | 0.0 | 0.09 Other | | 1.387 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562760 -491.48991 -491.48991 -183.85963 132.3863 184.24145 -868.20665 -491.48991 0 562800 -491.49148 -491.49148 -22.244642 -12.446075 -10.134769 -44.153083 -491.49148 0 562900 -491.4916 -491.4916 -8.3449827 -14.335815 14.468413 -25.167547 -491.4916 0 563000 -491.4916 -491.4916 0.61031683 0.47527422 0.31041722 1.0452591 -491.4916 0 563100 -491.4916 -491.4916 0.15746728 -0.085841179 -0.0094587422 0.56770176 -491.4916 0 563200 -491.4916 -491.4916 0.052341518 0.1592415 -0.36752004 0.36530308 -491.4916 0 563300 -491.4916 -491.4916 -0.0094904313 -0.0025019915 -0.0096388871 -0.016330415 -491.4916 0 563400 -491.4916 -491.4916 7.7147044e-05 0.00010824823 -1.0190001e-05 0.0001333829 -491.4916 0 563500 -491.4916 -491.4916 1.6559728e-06 -1.5070492e-05 2.2974358e-05 -2.9359478e-06 -491.4916 0 563600 -491.4916 -491.4916 6.6335914e-09 -7.8268956e-08 3.3292094e-08 6.4877637e-08 -491.4916 0 563658 -491.4916 -491.4916 5.3258307e-09 1.248764e-08 6.9719762e-11 3.4201323e-09 -491.4916 0 Loop time of 31.0655 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.489910272 -491.491604292 -491.491604292 Force two-norm initial, final = 0.748527 1.22662e-11 Force max component initial, final = 0.687368 9.8847e-12 Final line search alpha, max atom move = 1 9.8847e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.776 | 27.776 | 27.776 | 0.0 | 89.41 Neigh | 0.91882 | 0.91882 | 0.91882 | 0.0 | 2.96 Comm | 0.78079 | 0.78079 | 0.78079 | 0.0 | 2.51 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.022545 | 0.022545 | 0.022545 | 0.0 | 0.07 Other | | 1.567 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9222 ave 9222 max 9222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563658 -491.53482 -491.53482 -91.782611 -106.86825 257.36515 -425.84473 -491.53482 0 563700 -491.53523 -491.53523 -9.6053401 -4.1185482 -6.6806637 -18.016809 -491.53523 0 563800 -491.53526 -491.53526 -1.5979105 1.5387069 -4.1999272 -2.1325113 -491.53526 0 563900 -491.53526 -491.53526 0.058464591 -0.11706446 0.0014618574 0.29099638 -491.53526 0 564000 -491.53526 -491.53526 -0.17569635 0.2787171 -0.40477083 -0.40103531 -491.53526 0 564100 -491.53526 -491.53526 -0.00010350908 -9.4548059e-05 9.8812106e-05 -0.00031479128 -491.53526 0 564200 -491.53526 -491.53526 -4.0541201e-07 -4.6320753e-07 -4.6537671e-07 -2.876518e-07 -491.53526 0 564300 -491.53526 -491.53526 5.9567339e-09 8.639552e-11 7.8503012e-09 9.9335052e-09 -491.53526 0 564386 -491.53526 -491.53526 7.0120069e-09 9.8386269e-09 5.0122617e-09 6.1851322e-09 -491.53526 0 Loop time of 24.5727 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.534820359 -491.535260479 -491.535260479 Force two-norm initial, final = 0.42014 1.08999e-11 Force max component initial, final = 0.337108 7.7883e-12 Final line search alpha, max atom move = 1 7.7883e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.71 | 22.71 | 22.71 | 0.0 | 92.42 Neigh | 0.35615 | 0.35615 | 0.35615 | 0.0 | 1.45 Comm | 0.53717 | 0.53717 | 0.53717 | 0.0 | 2.19 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.01 Other | | 0.9675 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564386 -491.53092 -491.53092 10.117807 -341.292 319.17309 52.472336 -491.53092 0 564400 -491.53099 -491.53099 10.026089 43.199062 -22.088985 8.968191 -491.53099 0 564500 -491.53099 -491.53099 -0.33928434 -0.78159572 -4.761335 4.5250777 -491.53099 0 564600 -491.53099 -491.53099 -0.28236783 -1.1659677 0.77443041 -0.4555662 -491.53099 0 564700 -491.53099 -491.53099 -0.069022006 0.14482941 -0.057573612 -0.29432181 -491.53099 0 564800 -491.53099 -491.53099 -0.0060853292 0.017774726 0.010467401 -0.046498115 -491.53099 0 564900 -491.53099 -491.53099 5.3539788e-05 0.00012397374 6.6035849e-06 3.0042041e-05 -491.53099 0 565000 -491.53099 -491.53099 -5.0420513e-07 2.6815175e-06 -3.9820348e-06 -2.1209816e-07 -491.53099 0 565100 -491.53099 -491.53099 -3.7885964e-08 -6.6549175e-08 -8.072382e-09 -3.9036336e-08 -491.53099 0 565165 -491.53099 -491.53099 -3.0882428e-09 -3.7965544e-09 1.423754e-08 -1.9705714e-08 -491.53099 0 Loop time of 26.1327 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.530915068 -491.530993559 -491.530993559 Force two-norm initial, final = 0.374125 2.15228e-11 Force max component initial, final = 0.27016 1.55985e-11 Final line search alpha, max atom move = 1 1.55985e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.248 | 24.248 | 24.248 | 0.0 | 92.79 Neigh | 0.11661 | 0.11661 | 0.11661 | 0.0 | 0.45 Comm | 0.63936 | 0.63936 | 0.63936 | 0.0 | 2.45 Output | 0.020898 | 0.020898 | 0.020898 | 0.0 | 0.08 Modify | 0.0018728 | 0.0018728 | 0.0018728 | 0.0 | 0.01 Other | | 1.106 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 565165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565165 -491.48201 -491.48201 99.326479 -555.13008 369.43966 483.66985 -491.48201 0 565200 -491.48259 -491.48259 -2.2418754 -6.9199422 -0.37707308 0.5713892 -491.48259 0 565300 -491.48262 -491.48262 -1.197065 -3.8547583 2.8458443 -2.582281 -491.48262 0 565400 -491.48263 -491.48263 -0.66053559 -0.052122724 -1.4923263 -0.43715776 -491.48263 0 565500 -491.48263 -491.48263 -0.53968919 -0.64173019 -0.42513587 -0.5522015 -491.48263 0 565600 -491.48263 -491.48263 -1.3912023 -0.55822264 -2.030463 -1.5849214 -491.48263 0 565642 -491.48263 -491.48263 0.0011232678 -0.0024910694 0.0033467551 0.0025141177 -491.48263 0 Loop time of 16.498 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.482011504 -491.482625804 -491.482625804 Force two-norm initial, final = 0.66592 2.59776e-05 Force max component initial, final = 0.439432 5.15574e-06 Final line search alpha, max atom move = 1 5.15574e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.532 | 14.532 | 14.532 | 0.0 | 88.08 Neigh | 0.6968 | 0.6968 | 0.6968 | 0.0 | 4.22 Comm | 0.27334 | 0.27334 | 0.27334 | 0.0 | 1.66 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.01 Other | | 0.9948 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565642 -491.39717 -491.39717 171.67281 -720.28208 397.19904 838.10147 -491.39717 0 565700 -491.39876 -491.39876 -91.75718 -123.15804 -46.584684 -105.52882 -491.39876 0 565800 -491.39881 -491.39881 -0.8574774 4.549515 -3.4147648 -3.7071823 -491.39881 0 565900 -491.39881 -491.39881 1.4667829 1.2373238 2.8220145 0.34101034 -491.39881 0 566000 -491.39881 -491.39881 -0.22499185 -0.25391809 -0.21883517 -0.2022223 -491.39881 0 566100 -491.39881 -491.39881 -0.019772058 -0.043978247 -0.09187353 0.076535602 -491.39881 0 566200 -491.39881 -491.39881 -2.6525165e-06 3.339284e-06 2.2323448e-05 -3.3620281e-05 -491.39881 0 566300 -491.39881 -491.39881 -2.6420726e-07 9.2550904e-07 2.4483607e-06 -4.1664915e-06 -491.39881 0 566400 -491.39881 -491.39881 2.0009127e-07 3.0888731e-07 1.1604452e-07 1.7534198e-07 -491.39881 0 566447 -491.39881 -491.39881 3.7475285e-09 -9.7916129e-09 6.3362482e-09 1.469795e-08 -491.39881 0 Loop time of 27.7285 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.397174568 -491.398811477 -491.398811477 Force two-norm initial, final = 0.957511 2.01818e-11 Force max component initial, final = 0.663466 1.1634e-11 Final line search alpha, max atom move = 1 1.1634e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.118 | 25.118 | 25.118 | 0.0 | 90.59 Neigh | 0.69745 | 0.69745 | 0.69745 | 0.0 | 2.52 Comm | 0.63718 | 0.63718 | 0.63718 | 0.0 | 2.30 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.08 Other | | 1.253 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566447 -491.28826 -491.28826 227.28903 -819.68895 405.91844 1095.6376 -491.28826 0 566500 -491.29081 -491.29081 24.099672 -59.41038 56.4316 75.277795 -491.29081 0 566600 -491.29089 -491.29089 2.3556341 2.9214302 2.2287502 1.9167217 -491.29089 0 566700 -491.29089 -491.29089 0.25176251 1.7356136 1.3627946 -2.3431207 -491.29089 0 566800 -491.29089 -491.29089 0.69078662 -1.4495623 3.5120934 0.0098287024 -491.29089 0 566900 -491.29089 -491.29089 0.027155624 0.047730028 0.048519231 -0.014782388 -491.29089 0 567000 -491.29089 -491.29089 0.0033299233 0.00028335374 0.0048976862 0.00480873 -491.29089 0 567100 -491.29089 -491.29089 1.0532455e-05 4.3130181e-06 -2.930816e-06 3.0215162e-05 -491.29089 0 567200 -491.29089 -491.29089 -1.5998242e-06 -1.5885177e-06 -1.8341123e-06 -1.3768426e-06 -491.29089 0 567300 -491.29089 -491.29089 1.9916433e-08 3.7544075e-08 1.1055102e-08 1.1150123e-08 -491.29089 0 567400 -491.29089 -491.29089 -6.7261078e-09 1.5175414e-09 -2.9106921e-08 7.411056e-09 -491.29089 0 567429 -491.29089 -491.29089 2.2181243e-09 -3.0983081e-09 3.4510273e-09 6.3016537e-09 -491.29089 0 Loop time of 33.3898 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.288263057 -491.290892812 -491.290892812 Force two-norm initial, final = 1.168 7.14719e-12 Force max component initial, final = 0.867427 4.98839e-12 Final line search alpha, max atom move = 1 4.98839e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.545 | 30.545 | 30.545 | 0.0 | 91.48 Neigh | 0.65364 | 0.65364 | 0.65364 | 0.0 | 1.96 Comm | 0.67044 | 0.67044 | 0.67044 | 0.0 | 2.01 Output | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.00 Modify | 0.002357 | 0.002357 | 0.002357 | 0.0 | 0.01 Other | | 1.518 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567429 -491.16769 -491.16769 253.73453 -858.93698 392.48038 1227.6602 -491.16769 0 567500 -491.17082 -491.17082 -2.4518227 28.548859 -25.714498 -10.189829 -491.17082 0 567600 -491.17089 -491.17089 1.9790311 2.0406978 1.8274505 2.0689452 -491.17089 0 567700 -491.17089 -491.17089 0.32584407 -0.57541589 1.5907506 -0.037802536 -491.17089 0 567800 -491.17089 -491.17089 -0.10352784 -0.10549189 -0.085872037 -0.11921961 -491.17089 0 567900 -491.17089 -491.17089 0.00026961251 0.00012555878 -9.7422597e-05 0.00078070133 -491.17089 0 568000 -491.17089 -491.17089 -7.4540588e-05 7.1708977e-06 -0.00013829525 -9.2497411e-05 -491.17089 0 568100 -491.17089 -491.17089 8.9592388e-06 9.7264701e-06 -1.0423203e-06 1.8193567e-05 -491.17089 0 568200 -491.17089 -491.17089 1.2367246e-07 1.2063943e-07 1.2078232e-07 1.2959563e-07 -491.17089 0 568263 -491.17089 -491.17089 -3.0155351e-09 -3.3112076e-09 -3.9693375e-09 -1.7660601e-09 -491.17089 0 Loop time of 28.8138 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 = energy tolerance Energy initial, next-to-last, final = -491.167691486 -491.170888093 -491.170888093 Force two-norm initial, final = 1.26986 5.83483e-12 Force max component initial, final = 0.972082 3.14292e-12 Final line search alpha, max atom move = 1 3.14292e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26 | 26 | 26 | 0.0 | 90.24 Neigh | 1.0185 | 1.0185 | 1.0185 | 0.0 | 3.53 Comm | 0.55228 | 0.55228 | 0.55228 | 0.0 | 1.92 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.02237 | 0.02237 | 0.02237 | 0.0 | 0.08 Other | | 1.22 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568263 -491.04672 -491.04672 258.81792 -832.90892 360.46805 1248.8946 -491.04672 0 568300 -491.04978 -491.04978 -104.04446 21.603371 -227.24255 -106.49421 -491.04978 0 568400 -491.04993 -491.04993 3.0959432 15.303409 3.3369668 -9.3525462 -491.04993 0 568500 -491.04993 -491.04993 -0.36286524 0.056690869 -0.47889161 -0.66639497 -491.04993 0 568600 -491.04993 -491.04993 0.14418143 0.015702087 -0.53457127 0.95141347 -491.04993 0 568700 -491.04993 -491.04993 -0.0055914843 0.0018934465 -0.01278699 -0.0058809098 -491.04993 0 568800 -491.04993 -491.04993 -0.00055123122 -9.0342274e-05 -0.00079350086 -0.00076985053 -491.04993 0 568900 -491.04993 -491.04993 -1.2538727e-05 -6.5036257e-06 -1.5346512e-05 -1.5766044e-05 -491.04993 0 568909 -491.04993 -491.04993 -8.8845997e-06 -4.0880609e-05 1.9446966e-05 -5.2201564e-06 -491.04993 0 Loop time of 22.4878 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 = -491.046720988 -491.049934301 -491.049934301 Force two-norm initial, final = 1.26702 3.66939e-08 Force max component initial, final = 0.989049 3.23897e-08 Final line search alpha, max atom move = 1 3.23897e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.073 | 20.073 | 20.073 | 0.0 | 89.26 Neigh | 0.89847 | 0.89847 | 0.89847 | 0.0 | 4.00 Comm | 0.44537 | 0.44537 | 0.44537 | 0.0 | 1.98 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.01 Other | | 1.07 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568909 -490.93464 -490.93464 240.48876 -756.88502 311.30042 1167.0509 -490.93464 0 569000 -490.93737 -490.93737 41.254607 80.517541 28.244441 15.00184 -490.93737 0 569100 -490.93739 -490.93739 1.0658828 3.0708192 6.2697835 -6.1429542 -490.93739 0 569200 -490.93739 -490.93739 -0.085149963 -0.15970843 -0.06863017 -0.027111294 -490.93739 0 569300 -490.93739 -490.93739 0.013987842 0.011512214 0.016946659 0.013504652 -490.93739 0 569400 -490.93739 -490.93739 -1.9568328e-06 -4.4523885e-06 -1.2163006e-06 -2.0180919e-07 -490.93739 0 569500 -490.93739 -490.93739 -1.6105704e-07 7.8604408e-07 3.5129448e-07 -1.6205097e-06 -490.93739 0 569567 -490.93739 -490.93739 -2.921784e-08 -3.8449639e-08 9.8106093e-09 -5.9014489e-08 -490.93739 0 Loop time of 22.7954 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 = -490.934635015 -490.937392661 -490.937392661 Force two-norm initial, final = 1.17065 5.71161e-11 Force max component initial, final = 0.924382 4.67378e-11 Final line search alpha, max atom move = 1 4.67378e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.594 | 20.594 | 20.594 | 0.0 | 90.34 Neigh | 0.64616 | 0.64616 | 0.64616 | 0.0 | 2.83 Comm | 0.41444 | 0.41444 | 0.41444 | 0.0 | 1.82 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.01 Other | | 1.139 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569567 -490.83861 -490.83861 211.18298 -636.5779 255.76488 1014.3619 -490.83861 0 569600 -490.8405 -490.8405 -47.999629 -97.729834 -34.667712 -11.601342 -490.8405 0 569700 -490.84064 -490.84064 2.2700524 20.442573 9.4427426 -23.075158 -490.84064 0 569800 -490.84064 -490.84064 -0.56929486 -2.9061628 -1.2317504 2.4300286 -490.84064 0 569900 -490.84064 -490.84064 0.1152859 -0.26130772 0.026546058 0.58061936 -490.84064 0 570000 -490.84064 -490.84064 0.011077784 0.014599798 0.012755903 0.0058776521 -490.84064 0 570100 -490.84064 -490.84064 0.0009766479 8.9090733e-05 0.0019188573 0.00092199564 -490.84064 0 570200 -490.84064 -490.84064 2.6363079e-05 0.00015691572 -9.8583185e-05 2.0756698e-05 -490.84064 0 570300 -490.84064 -490.84064 6.5915939e-08 -1.1437829e-09 -3.2372821e-08 2.3126442e-07 -490.84064 0 570372 -490.84064 -490.84064 1.7020337e-07 2.8868541e-07 1.2167681e-07 1.0024791e-07 -490.84064 0 Loop time of 27.7874 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.838607313 -490.840642453 -490.840642453 Force two-norm initial, final = 1.00591 2.62584e-10 Force max component initial, final = 0.803566 2.28771e-10 Final line search alpha, max atom move = 1 2.28771e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.035 | 25.035 | 25.035 | 0.0 | 90.09 Neigh | 0.86561 | 0.86561 | 0.86561 | 0.0 | 3.12 Comm | 0.51651 | 0.51651 | 0.51651 | 0.0 | 1.86 Output | 0.02093 | 0.02093 | 0.02093 | 0.0 | 0.08 Modify | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.08 Other | | 1.327 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 81 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 : 570372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570372 -490.76385 -490.76385 164.60249 -491.31153 192.60732 792.51168 -490.76385 0 570400 -490.76499 -490.76499 37.703768 39.983821 48.37036 24.757124 -490.76499 0 570500 -490.76508 -490.76508 0.14016976 -2.5760375 1.8544396 1.1421071 -490.76508 0 570600 -490.76508 -490.76508 0.19685728 -0.48953903 0.23042329 0.84968759 -490.76508 0 570700 -490.76508 -490.76508 0.024713243 0.067179327 0.043978353 -0.037017951 -490.76508 0 570800 -490.76508 -490.76508 -7.0688457e-06 -6.9305686e-06 -6.9690282e-06 -7.3069402e-06 -490.76508 0 570900 -490.76508 -490.76508 -5.9912176e-08 -1.8396121e-08 5.0391406e-08 -2.1173181e-07 -490.76508 0 570963 -490.76508 -490.76508 5.1612702e-09 4.7833498e-09 4.6296926e-09 6.0707682e-09 -490.76508 0 Loop time of 20.2527 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 = energy tolerance Energy initial, next-to-last, final = -490.763845172 -490.765084178 -490.765084178 Force two-norm initial, final = 0.782434 9.43001e-12 Force max component initial, final = 0.627904 4.8095e-12 Final line search alpha, max atom move = 1 4.8095e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.472 | 18.472 | 18.472 | 0.0 | 91.21 Neigh | 0.45054 | 0.45054 | 0.45054 | 0.0 | 2.22 Comm | 0.33461 | 0.33461 | 0.33461 | 0.0 | 1.65 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.11 Other | | 0.9737 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 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 : 570963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570963 -490.71385 -490.71385 111.20458 -326.09642 126.32558 533.38458 -490.71385 0 571000 -490.71438 -490.71438 -17.37612 -54.574511 4.9708575 -2.5247057 -490.71438 0 571100 -490.71441 -490.71441 -3.0149331 -8.3661715 0.96682646 -1.6454542 -490.71441 0 571200 -490.71441 -490.71441 -2.1196663 -4.0424272 -1.9363406 -0.38023118 -490.71441 0 571300 -490.71441 -490.71441 -1.2029195 -1.2503064 -1.1000688 -1.2583834 -490.71441 0 571400 -490.71441 -490.71441 0.077974012 0.17108415 -0.011352522 0.074190408 -490.71441 0 571500 -490.71441 -490.71441 0.043046493 0.057131006 0.061670249 0.010338224 -490.71441 0 571600 -490.71441 -490.71441 0.0059803865 -0.0025275933 0.010438981 0.010029772 -490.71441 0 571700 -490.71441 -490.71441 -2.2944035e-05 3.2279006e-05 2.8972777e-05 -0.00013008389 -490.71441 0 571752 -490.71441 -490.71441 1.4326628e-07 -1.3468511e-07 5.8663062e-07 -2.214668e-08 -490.71441 0 Loop time of 26.5613 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.713845098 -490.714407206 -490.714407206 Force two-norm initial, final = 0.524343 4.88559e-10 Force max component initial, final = 0.422645 4.64846e-10 Final line search alpha, max atom move = 1 4.64846e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.335 | 24.335 | 24.335 | 0.0 | 91.62 Neigh | 0.23272 | 0.23272 | 0.23272 | 0.0 | 0.88 Comm | 0.4909 | 0.4909 | 0.4909 | 0.0 | 1.85 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.08 Other | | 1.48 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 571752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571752 -490.69074 -490.69074 54.328173 -145.76584 61.327111 247.42325 -490.69074 0 571800 -490.69087 -490.69087 -10.000204 -19.190674 -2.6021165 -8.20782 -490.69087 0 571900 -490.69088 -490.69088 0.48222599 1.333803 0.26856313 -0.15568822 -490.69088 0 572000 -490.69088 -490.69088 0.1648276 0.39230257 -0.026764632 0.12894486 -490.69088 0 572100 -490.69088 -490.69088 0.025388732 -0.0011731522 0.025436523 0.051902824 -490.69088 0 572200 -490.69088 -490.69088 -1.8698943e-06 1.5160912e-06 -9.2577731e-06 2.1319991e-06 -490.69088 0 572300 -490.69088 -490.69088 3.5517214e-08 4.6075853e-08 4.2101689e-08 1.83741e-08 -490.69088 0 572376 -490.69088 -490.69088 2.3886313e-09 -6.1509194e-09 1.0899233e-08 2.4175801e-09 -490.69088 0 Loop time of 20.9919 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.690744932 -490.690876013 -490.690876013 Force two-norm initial, final = 0.242251 1.32413e-11 Force max component initial, final = 0.196068 8.6371e-12 Final line search alpha, max atom move = 1 8.6371e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.362 | 19.362 | 19.362 | 0.0 | 92.23 Neigh | 0.23435 | 0.23435 | 0.23435 | 0.0 | 1.12 Comm | 0.44843 | 0.44843 | 0.44843 | 0.0 | 2.14 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.01 Other | | 0.9454 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71166 ave 71166 max 71166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71166 Ave neighs/atom = 613.5 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572376 -490.69549 -490.69549 -5.9461144 34.680728 -9.165687 -43.353384 -490.69549 0 572400 -490.6955 -490.6955 6.6240728 2.1147294 9.4900069 8.2674821 -490.6955 0 572500 -490.6955 -490.6955 -3.1840142 -2.7260652 -3.5504024 -3.2755749 -490.6955 0 572600 -490.6955 -490.6955 0.9225292 0.20419484 2.2543346 0.30905819 -490.6955 0 572700 -490.6955 -490.6955 0.6647206 1.3923954 -0.40441847 1.0061849 -490.6955 0 572800 -490.6955 -490.6955 -4.1978338e-05 -0.0027050746 -0.0028753841 0.0054545236 -490.6955 0 572900 -490.6955 -490.6955 -2.1924468e-05 -1.4812314e-05 -1.2353176e-05 -3.8607913e-05 -490.6955 0 573000 -490.6955 -490.6955 -9.3663832e-08 -1.4324357e-07 -3.6732484e-08 -1.0101544e-07 -490.6955 0 573013 -490.6955 -490.6955 1.7099647e-08 5.380556e-08 6.2168154e-08 -6.4674773e-08 -490.6955 0 Loop time of 21.267 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.695485206 -490.695502242 -490.695502242 Force two-norm initial, final = 0.0509858 8.45722e-11 Force max component initial, final = 0.0343562 5.12531e-11 Final line search alpha, max atom move = 1 5.12531e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.814 | 19.814 | 19.814 | 0.0 | 93.17 Neigh | 0.10051 | 0.10051 | 0.10051 | 0.0 | 0.47 Comm | 0.41049 | 0.41049 | 0.41049 | 0.0 | 1.93 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.01 Other | | 0.9405 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 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 : 573013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573013 -490.72786 -490.72786 -69.579409 206.00495 -78.774531 -335.96865 -490.72786 0 573100 -490.72809 -490.72809 -7.1549672 4.165965 -8.6909577 -16.939909 -490.72809 0 573200 -490.72809 -490.72809 0.32587384 -0.74911354 -0.6010384 2.3277735 -490.72809 0 573300 -490.72809 -490.72809 0.43929904 1.3004852 1.0360044 -1.0185925 -490.72809 0 573400 -490.72809 -490.72809 0.025591575 0.21038955 0.064487337 -0.19810216 -490.72809 0 573500 -490.72809 -490.72809 0.0047734711 -0.0053342906 0.021681956 -0.002027252 -490.72809 0 573600 -490.72809 -490.72809 1.4236865e-06 2.1693842e-05 -4.8418882e-05 3.09961e-05 -490.72809 0 573660 -490.72809 -490.72809 -6.3331763e-06 -6.8184436e-06 2.6702717e-07 -1.2448112e-05 -490.72809 0 Loop time of 22.1015 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.727857735 -490.728093903 -490.728093903 Force two-norm initial, final = 0.330906 1.28615e-08 Force max component initial, final = 0.266244 9.865e-09 Final line search alpha, max atom move = 1 9.865e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.205 | 20.205 | 20.205 | 0.0 | 91.42 Neigh | 0.46346 | 0.46346 | 0.46346 | 0.0 | 2.10 Comm | 0.4219 | 0.4219 | 0.4219 | 0.0 | 1.91 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.017849 | 0.017849 | 0.017849 | 0.0 | 0.08 Other | | 0.993 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 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 : 573660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573660 -490.7865 -490.7865 -122.46588 381.17633 -143.81619 -604.75776 -490.7865 0 573700 -490.78721 -490.78721 -17.426402 -18.252613 0.20443834 -34.231031 -490.78721 0 573800 -490.78725 -490.78725 -0.69039089 6.3577999 -4.1614642 -4.2675083 -490.78725 0 573900 -490.78725 -490.78725 2.1372599 2.0644408 3.971436 0.37590279 -490.78725 0 574000 -490.78725 -490.78725 -0.11439101 -0.7440201 0.09218755 0.30865953 -490.78725 0 574100 -490.78725 -490.78725 -0.026988152 -0.023772558 -0.031053368 -0.026138529 -490.78725 0 574200 -490.78725 -490.78725 -0.00038672485 -0.00056374348 -0.0003360128 -0.00026041828 -490.78725 0 574300 -490.78725 -490.78725 -1.5700886e-05 -3.3266686e-05 9.0767901e-06 -2.2912762e-05 -490.78725 0 574400 -490.78725 -490.78725 -7.7960624e-08 -1.7523977e-07 -9.9843704e-08 4.12016e-08 -490.78725 0 574500 -490.78725 -490.78725 -4.676698e-09 -1.7901225e-08 -1.3741455e-08 1.7612586e-08 -490.78725 0 574511 -490.78725 -490.78725 1.3829231e-08 1.747761e-08 1.8509858e-08 5.5002258e-09 -490.78725 0 Loop time of 28.7494 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.786502615 -490.7872487 -490.7872487 Force two-norm initial, final = 0.599218 2.14648e-11 Force max component initial, final = 0.479227 1.46674e-11 Final line search alpha, max atom move = 1 1.46674e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.287 | 26.287 | 26.287 | 0.0 | 91.43 Neigh | 0.67523 | 0.67523 | 0.67523 | 0.0 | 2.35 Comm | 0.44217 | 0.44217 | 0.44217 | 0.0 | 1.54 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 0.01 Other | | 1.343 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 574511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574511 -490.86878 -490.86878 -172.97937 528.47267 -207.98121 -839.42955 -490.86878 0 574600 -490.87023 -490.87023 -20.621623 -1.6451398 -26.266198 -33.95353 -490.87023 0 574700 -490.87024 -490.87024 -0.99511191 -0.72760115 1.3065988 -3.5643334 -490.87024 0 574800 -490.87024 -490.87024 -2.3205642 -3.7269047 -1.3802754 -1.8545124 -490.87024 0 574900 -490.87024 -490.87024 0.0040343806 0.19702057 -0.11224076 -0.072676672 -490.87024 0 575000 -490.87024 -490.87024 0.0080863994 -0.032106488 0.026024153 0.030341533 -490.87024 0 575100 -490.87024 -490.87024 -0.016890101 -0.044096064 -0.00071108224 -0.0058631583 -490.87024 0 575200 -490.87024 -490.87024 -0.00064264041 0.0035798411 -0.0023313411 -0.0031764212 -490.87024 0 575300 -490.87024 -490.87024 -1.1288882e-06 -2.0212411e-06 -2.5994333e-07 -1.1054801e-06 -490.87024 0 575400 -490.87024 -490.87024 1.4823536e-08 3.4005437e-08 -4.2360423e-09 1.4701214e-08 -490.87024 0 575464 -490.87024 -490.87024 -9.1706812e-09 -8.0506504e-09 -1.238445e-08 -7.076943e-09 -490.87024 0 Loop time of 32.348 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.868784177 -490.870238212 -490.870238212 Force two-norm initial, final = 0.832737 1.47222e-11 Force max component initial, final = 0.665133 9.81271e-12 Final line search alpha, max atom move = 1 9.81271e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.119 | 29.119 | 29.119 | 0.0 | 90.02 Neigh | 0.84946 | 0.84946 | 0.84946 | 0.0 | 2.63 Comm | 0.8853 | 0.8853 | 0.8853 | 0.0 | 2.74 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.00 Modify | 0.022677 | 0.022677 | 0.022677 | 0.0 | 0.07 Other | | 1.471 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575464 -490.97061 -490.97061 -214.67698 656.72423 -266.15623 -1034.5989 -490.97061 0 575500 -490.97267 -490.97267 -57.400152 110.01186 -159.04665 -123.16567 -490.97267 0 575600 -490.97283 -490.97283 0.46624097 0.66049853 3.7197345 -2.9815101 -490.97283 0 575700 -490.97283 -490.97283 0.83794887 -1.829497 -0.97250021 5.3158438 -490.97283 0 575800 -490.97283 -490.97283 -0.11123069 0.42535989 -0.289647 -0.46940494 -490.97283 0 575900 -490.97283 -490.97283 -0.036806734 -0.083117381 0.043726576 -0.071029397 -490.97283 0 576000 -490.97283 -490.97283 -1.6167988e-05 0.00046874216 0.00013736525 -0.00065461138 -490.97283 0 576100 -490.97283 -490.97283 2.5981823e-06 7.0321214e-06 -8.8601371e-06 9.6225625e-06 -490.97283 0 576200 -490.97283 -490.97283 3.5796569e-08 -1.9004248e-07 2.7668434e-07 2.0747845e-08 -490.97283 0 576300 -490.97283 -490.97283 1.8057239e-08 -2.7601762e-09 3.5755601e-08 2.1176293e-08 -490.97283 0 576356 -490.97283 -490.97283 -2.3860132e-09 -6.164096e-09 -5.0288249e-09 4.0348812e-09 -490.97283 0 Loop time of 30.5278 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.970607315 -490.97282958 -490.97282958 Force two-norm initial, final = 1.02965 9.59428e-12 Force max component initial, final = 0.819682 4.88184e-12 Final line search alpha, max atom move = 1 4.88184e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.512 | 27.512 | 27.512 | 0.0 | 90.12 Neigh | 0.9297 | 0.9297 | 0.9297 | 0.0 | 3.05 Comm | 0.48406 | 0.48406 | 0.48406 | 0.0 | 1.59 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.022534 | 0.022534 | 0.022534 | 0.0 | 0.07 Other | | 1.579 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576356 -491.08613 -491.08613 -240.60597 747.70324 -312.73093 -1156.7902 -491.08613 0 576400 -491.08883 -491.08883 -35.685548 -40.656434 -147.33526 80.935048 -491.08883 0 576500 -491.08897 -491.08897 1.4592111 -0.64698513 1.8374941 3.1871243 -491.08897 0 576600 -491.08898 -491.08898 -0.45222379 -2.0742518 0.27352168 0.44405879 -491.08898 0 576700 -491.08898 -491.08898 -0.11782651 -0.24814889 -0.010464789 -0.094865835 -491.08898 0 576800 -491.08898 -491.08898 -0.0014082902 -0.0013804685 -0.0010836609 -0.0017607413 -491.08898 0 576900 -491.08898 -491.08898 -2.701749e-08 -1.1756977e-07 1.3589835e-07 -9.9381043e-08 -491.08898 0 577000 -491.08898 -491.08898 1.5987842e-09 -6.1838079e-10 -3.1305622e-11 5.4460389e-09 -491.08898 0 Loop time of 21.9942 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.08612523 -491.088976518 -491.088976518 Force two-norm initial, final = 1.15959 6.55263e-12 Force max component initial, final = 0.91636 4.31466e-12 Final line search alpha, max atom move = 1 4.31466e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.048 | 20.048 | 20.048 | 0.0 | 91.15 Neigh | 0.64934 | 0.64934 | 0.64934 | 0.0 | 2.95 Comm | 0.29953 | 0.29953 | 0.29953 | 0.0 | 1.36 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.021948 | 0.021948 | 0.021948 | 0.0 | 0.10 Other | | 0.975 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577000 -491.20753 -491.20753 -251.71027 800.59078 -355.91075 -1199.8108 -491.20753 0 577100 -491.21065 -491.21065 24.647084 -31.597188 -9.4370785 114.97552 -491.21065 0 577200 -491.21068 -491.21068 1.0563442 -0.54569155 1.1344272 2.5802968 -491.21068 0 577300 -491.21068 -491.21068 0.87533724 0.33440865 1.6764426 0.61516049 -491.21068 0 577400 -491.21068 -491.21068 -0.23155283 -0.2575088 -0.31185885 -0.12529085 -491.21068 0 577500 -491.21068 -491.21068 0.00081638105 -0.0066065494 -0.0065320379 0.01558773 -491.21068 0 577600 -491.21068 -491.21068 -4.3138752e-06 -0.00078496636 0.00074483253 2.7192205e-05 -491.21068 0 577700 -491.21068 -491.21068 -8.4588218e-08 -4.1809724e-07 4.4576695e-07 -2.8143436e-07 -491.21068 0 577800 -491.21068 -491.21068 -5.3713759e-08 -7.7466254e-08 -2.8540802e-08 -5.5134221e-08 -491.21068 0 577839 -491.21068 -491.21068 1.4982712e-08 2.9339373e-09 3.4472318e-08 7.5418818e-09 -491.21068 0 Loop time of 28.4756 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.207528974 -491.210678905 -491.210678905 Force two-norm initial, final = 1.21891 3.11454e-11 Force max component initial, final = 0.950289 2.73033e-11 Final line search alpha, max atom move = 1 2.73033e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.443 | 25.443 | 25.443 | 0.0 | 89.35 Neigh | 0.92232 | 0.92232 | 0.92232 | 0.0 | 3.24 Comm | 0.69298 | 0.69298 | 0.69298 | 0.0 | 2.43 Output | 0.020863 | 0.020863 | 0.020863 | 0.0 | 0.07 Modify | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.01 Other | | 1.395 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577839 -491.32496 -491.32496 -237.49859 813.86821 -379.84387 -1146.5201 -491.32496 0 577900 -491.32786 -491.32786 -9.9217213 -10.574616 -16.413138 -2.7774103 -491.32786 0 578000 -491.32792 -491.32792 8.2359547 9.2911132 7.9781113 7.4386397 -491.32792 0 578100 -491.32792 -491.32792 -0.91592911 2.1422516 -2.6336857 -2.2563532 -491.32792 0 578200 -491.32792 -491.32792 0.1997824 0.28383154 0.089047708 0.22646796 -491.32792 0 578300 -491.32792 -491.32792 0.0056978348 0.0070857985 0.0002323413 0.0097753646 -491.32792 0 578400 -491.32792 -491.32792 -0.0010303759 -0.00068502117 -0.0010054733 -0.0014006333 -491.32792 0 578500 -491.32792 -491.32792 0.00072917909 0.0018686307 0.00059291899 -0.00027401239 -491.32792 0 578600 -491.32792 -491.32792 -2.7848383e-06 0.00015586269 -1.0398366e-05 -0.00015381884 -491.32792 0 578700 -491.32792 -491.32792 -1.0058865e-09 -4.5517508e-09 -2.1395921e-09 3.6736834e-09 -491.32792 0 578708 -491.32792 -491.32792 8.1325482e-10 5.5494732e-09 -2.8807899e-09 -2.2891891e-10 -491.32792 0 Loop time of 29.3037 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.324963859 -491.32792141 -491.32792141 Force two-norm initial, final = 1.19327 6.01514e-12 Force max component initial, final = 0.907934 4.39256e-12 Final line search alpha, max atom move = 1 4.39256e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.502 | 26.502 | 26.502 | 0.0 | 90.44 Neigh | 0.49872 | 0.49872 | 0.49872 | 0.0 | 1.70 Comm | 0.68877 | 0.68877 | 0.68877 | 0.0 | 2.35 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.022551 | 0.022551 | 0.022551 | 0.0 | 0.08 Other | | 1.591 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578708 -491.42691 -491.42691 -205.75942 759.36703 -389.55519 -987.0901 -491.42691 0 578800 -491.42915 -491.42915 -72.424553 -75.351054 -130.54896 -11.373641 -491.42915 0 578900 -491.42918 -491.42918 -1.4195136 2.3058029 -3.9637984 -2.6005453 -491.42918 0 579000 -491.42918 -491.42918 -0.085594047 -0.052274493 -0.27385485 0.0693472 -491.42918 0 579100 -491.42918 -491.42918 -0.03799058 -0.057422183 -0.018736397 -0.03781316 -491.42918 0 579200 -491.42918 -491.42918 -0.0008143892 0.019737959 -0.019214161 -0.002966965 -491.42918 0 579300 -491.42918 -491.42918 0.0047975321 -0.00029694722 0.0058565544 0.008832989 -491.42918 0 579400 -491.42918 -491.42918 0.00073161194 0.0025227672 -0.00035746365 2.9532311e-05 -491.42918 0 579500 -491.42918 -491.42918 8.2632593e-08 -1.919305e-07 3.4417988e-07 9.5648397e-08 -491.42918 0 579550 -491.42918 -491.42918 1.1003777e-07 8.4642477e-07 -3.563933e-07 -1.5991815e-07 -491.42918 0 Loop time of 28.5695 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.426914566 -491.429177208 -491.429177208 Force two-norm initial, final = 1.06673 7.4644e-10 Force max component initial, final = 0.781563 6.69888e-10 Final line search alpha, max atom move = 1 6.69888e-10 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.619 | 25.619 | 25.619 | 0.0 | 89.67 Neigh | 0.84658 | 0.84658 | 0.84658 | 0.0 | 2.96 Comm | 0.60643 | 0.60643 | 0.60643 | 0.0 | 2.12 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.042809 | 0.042809 | 0.042809 | 0.0 | 0.15 Other | | 1.454 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579550 -491.5012 -491.5012 -146.91014 651.65924 -381.02768 -711.36199 -491.5012 0 579600 -491.50236 -491.50236 -8.8888261 -12.282601 -32.327366 17.943488 -491.50236 0 579700 -491.50244 -491.50244 5.8470612 6.7860961 -2.5357072 13.290795 -491.50244 0 579800 -491.50244 -491.50244 -3.1057246 2.3142508 -3.0632967 -8.5681279 -491.50244 0 579900 -491.50244 -491.50244 -0.2012479 0.76662977 -1.191898 -0.17847546 -491.50244 0 580000 -491.50244 -491.50244 0.0035816787 -0.039334669 0.0026604712 0.047419234 -491.50244 0 580100 -491.50244 -491.50244 -0.00020208732 0.0005423424 0.0032070314 -0.0043556357 -491.50244 0 580200 -491.50244 -491.50244 5.2721e-07 -0.00011414148 -8.4169543e-06 0.00012414006 -491.50244 0 580300 -491.50244 -491.50244 2.4708331e-07 5.3053267e-07 2.529277e-07 -4.2210446e-08 -491.50244 0 580400 -491.50244 -491.50244 -5.1171437e-08 -3.0890532e-08 -4.0894834e-08 -8.1728946e-08 -491.50244 0 580463 -491.50244 -491.50244 -6.6429971e-09 -7.2586422e-09 -1.4777039e-08 2.1066905e-09 -491.50244 0 Loop time of 31.1108 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.501197232 -491.502443536 -491.502443536 Force two-norm initial, final = 0.843835 1.50414e-11 Force max component initial, final = 0.563174 1.16998e-11 Final line search alpha, max atom move = 1 1.16998e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.197 | 28.197 | 28.197 | 0.0 | 90.64 Neigh | 0.75223 | 0.75223 | 0.75223 | 0.0 | 2.42 Comm | 0.75455 | 0.75455 | 0.75455 | 0.0 | 2.43 Output | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.00 Modify | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 0.01 Other | | 1.404 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580463 -491.53664 -491.53664 -70.776429 480.72774 -348.4159 -344.64113 -491.53664 0 580500 -491.53698 -491.53698 5.9497925 4.8032572 4.4760273 8.570093 -491.53698 0 580600 -491.537 -491.537 0.16303714 0.38484328 0.66522319 -0.56095503 -491.537 0 580700 -491.537 -491.537 0.0007041501 -0.1482636 0.0027748164 0.14760123 -491.537 0 580794 -491.537 -491.537 0.0076563465 -0.14937131 0.069425391 0.10291496 -491.537 0 Loop time of 11.2053 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.536644581 -491.536997648 -491.536997648 Force two-norm initial, final = 0.552121 0.000154521 Force max component initial, final = 0.380551 0.000118215 Final line search alpha, max atom move = 1 0.000118215 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.359 | 10.359 | 10.359 | 0.0 | 92.45 Neigh | 0.11556 | 0.11556 | 0.11556 | 0.0 | 1.03 Comm | 0.19678 | 0.19678 | 0.19678 | 0.0 | 1.76 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.01 Other | | 0.5328 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9243 ave 9243 max 9243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 580794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580794 -491.5255 -491.5255 22.883433 262.87298 -298.05273 103.83005 -491.5255 0 580800 -491.52556 -491.52556 9.3508306 9.4118802 10.774669 7.8659429 -491.52556 0 580900 -491.52559 -491.52559 -1.5367692 -2.9311435 -0.42094851 -1.2582155 -491.52559 0 581000 -491.52559 -491.52559 -1.6796098 -1.4933005 -1.7878199 -1.757709 -491.52559 0 581100 -491.52559 -491.52559 -0.83818477 -1.0660267 -0.13837335 -1.3101543 -491.52559 0 581200 -491.52559 -491.52559 -0.10351413 -0.25260445 -0.15420306 0.096265114 -491.52559 0 581300 -491.52559 -491.52559 -0.0015825993 0.023675962 -0.0053515524 -0.023072208 -491.52559 0 581400 -491.52559 -491.52559 -0.043001201 -0.057344434 -0.047010756 -0.024648413 -491.52559 0 581500 -491.52559 -491.52559 0.0001070508 0.00012749269 7.3554847e-05 0.00012010487 -491.52559 0 581600 -491.52559 -491.52559 -1.1839879e-08 -4.0596249e-07 1.739723e-07 1.9647055e-07 -491.52559 0 581692 -491.52559 -491.52559 4.794133e-08 6.5886691e-08 1.0619067e-07 -2.8253371e-08 -491.52559 0 Loop time of 30.1774 on 1 procs for 898 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 = -491.525499914 -491.525587109 -491.525587109 Force two-norm initial, final = 0.328454 1.04849e-10 Force max component initial, final = 0.235933 8.40696e-11 Final line search alpha, max atom move = 1 8.40696e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.92 | 27.92 | 27.92 | 0.0 | 92.52 Neigh | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.34 Comm | 0.53776 | 0.53776 | 0.53776 | 0.0 | 1.78 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.0021522 | 0.0021522 | 0.0021522 | 0.0 | 0.01 Other | | 1.613 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 581692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581692 -491.46548 -491.46548 121.177 18.766705 -240.42944 585.19374 -491.46548 0 581700 -491.46604 -491.46604 -184.64655 -427.28481 -154.05924 27.404408 -491.46604 0 581800 -491.46625 -491.46625 -1.215544 0.0027851703 -3.9380291 0.28861177 -491.46625 0 581900 -491.46625 -491.46625 -0.040072414 -1.0284239 1.2861457 -0.37793901 -491.46625 0 582000 -491.46625 -491.46625 -0.27968852 -0.3133938 -0.23498576 -0.29068599 -491.46625 0 582100 -491.46625 -491.46625 -0.17202562 -0.056134481 -0.25674584 -0.20319655 -491.46625 0 582200 -491.46625 -491.46625 -0.0039815025 0.030122164 -0.026824728 -0.015241944 -491.46625 0 582300 -491.46625 -491.46625 -0.0068121908 -0.0046140287 0.0017719185 -0.017594462 -491.46625 0 582400 -491.46625 -491.46625 -6.1058048e-05 -0.00048017363 0.00018747784 0.00010952165 -491.46625 0 582492 -491.46625 -491.46625 7.5814218e-09 -2.4176229e-09 9.214739e-09 1.5947149e-08 -491.46625 0 Loop time of 27.514 on 1 procs for 800 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.465476653 -491.466254795 -491.466254795 Force two-norm initial, final = 0.526829 3.00704e-11 Force max component initial, final = 0.463235 1.26226e-11 Final line search alpha, max atom move = 1 1.26226e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.83 | 24.83 | 24.83 | 0.0 | 90.24 Neigh | 0.58811 | 0.58811 | 0.58811 | 0.0 | 2.14 Comm | 0.63482 | 0.63482 | 0.63482 | 0.0 | 2.31 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.01 Other | | 1.459 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 582492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582492 -491.36045 -491.36045 217.52974 -217.21652 -169.4801 1039.2859 -491.36045 0 582500 -491.36216 -491.36216 -423.20545 -497.11885 -559.38604 -213.11147 -491.36216 0 582600 -491.36276 -491.36276 -1.2334942 6.3410277 -5.4395215 -4.6019888 -491.36276 0 582700 -491.36276 -491.36276 1.2422258 0.067747684 2.3118549 1.3470747 -491.36276 0 582800 -491.36276 -491.36276 -0.018490751 0.087792119 0.026880961 -0.17014533 -491.36276 0 582900 -491.36276 -491.36276 5.9755374e-05 0.0013406557 -0.0014679102 0.00030652067 -491.36276 0 583000 -491.36276 -491.36276 1.4859294e-07 -5.7240551e-08 5.3304797e-07 -3.0028595e-08 -491.36276 0 583100 -491.36276 -491.36276 -4.8608799e-09 -5.3623124e-09 -7.5784166e-09 -1.6419106e-09 -491.36276 0 583200 -491.36276 -491.36276 7.9454243e-09 9.6298073e-09 1.0519458e-08 3.6870071e-09 -491.36276 0 583228 -491.36276 -491.36276 4.6089322e-09 4.9505722e-09 6.0904033e-09 2.7858211e-09 -491.36276 0 Loop time of 25.3327 on 1 procs for 736 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 = -491.360447399 -491.36276441 -491.36276441 Force two-norm initial, final = 0.896976 7.39465e-12 Force max component initial, final = 0.822748 4.82217e-12 Final line search alpha, max atom move = 1 4.82217e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.934 | 22.934 | 22.934 | 0.0 | 90.53 Neigh | 0.7932 | 0.7932 | 0.7932 | 0.0 | 3.13 Comm | 0.4669 | 0.4669 | 0.4669 | 0.0 | 1.84 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.022253 | 0.022253 | 0.022253 | 0.0 | 0.09 Other | | 1.116 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583228 -491.21956 -491.21956 294.40687 -432.78042 -104.42403 1420.425 -491.21956 0 583300 -491.22361 -491.22361 6.8988163 14.165275 32.521559 -25.990385 -491.22361 0 583400 -491.22374 -491.22374 -0.32591734 -0.73500079 0.95696055 -1.1997118 -491.22374 0 583500 -491.22374 -491.22374 0.026446727 -0.036246634 -0.056064602 0.17165142 -491.22374 0 583600 -491.22374 -491.22374 0.0043612439 0.0058998026 0.0030351987 0.0041487304 -491.22374 0 583700 -491.22374 -491.22374 8.2652697e-06 8.3907409e-06 7.9029783e-06 8.50209e-06 -491.22374 0 583786 -491.22374 -491.22374 -2.1509416e-08 -4.0795388e-08 1.1656893e-08 -3.5389753e-08 -491.22374 0 Loop time of 20.1063 on 1 procs for 558 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.219561569 -491.22374371 -491.22374371 Force two-norm initial, final = 1.23921 7.6848e-11 Force max component initial, final = 1.12462 3.23118e-11 Final line search alpha, max atom move = 1 3.23118e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.126 | 18.126 | 18.126 | 0.0 | 90.15 Neigh | 0.66809 | 0.66809 | 0.66809 | 0.0 | 3.32 Comm | 0.40754 | 0.40754 | 0.40754 | 0.0 | 2.03 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.01 Other | | 0.9036 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583786 -491.05492 -491.05492 352.45961 -596.69317 -42.380505 1696.4525 -491.05492 0 583800 -491.0597 -491.0597 -72.79173 -13.118211 -192.68742 -12.569562 -491.0597 0 583900 -491.06069 -491.06069 2.396048 18.869957 -4.1236456 -7.5581674 -491.06069 0 584000 -491.06069 -491.06069 4.9751746 2.0478027 8.6332282 4.2444928 -491.06069 0 584100 -491.06069 -491.06069 -0.28562259 0.29987356 -1.2868556 0.13011423 -491.06069 0 584200 -491.06069 -491.06069 0.0087038746 0.017830804 0.018720234 -0.010439414 -491.06069 0 584300 -491.06069 -491.06069 0.00012082253 8.2682118e-05 0.00015153039 0.00012825509 -491.06069 0 584400 -491.06069 -491.06069 -6.0512989e-07 -4.3499773e-07 1.7491543e-07 -1.5553073e-06 -491.06069 0 584448 -491.06069 -491.06069 7.7077468e-08 9.7751621e-08 3.4206042e-08 9.927474e-08 -491.06069 0 Loop time of 24.1498 on 1 procs for 662 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.054915132 -491.060691211 -491.060691211 Force two-norm initial, final = 1.49474 1.14722e-10 Force max component initial, final = 1.3434 7.85996e-11 Final line search alpha, max atom move = 1 7.85996e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.517 | 21.517 | 21.517 | 0.0 | 89.10 Neigh | 0.8061 | 0.8061 | 0.8061 | 0.0 | 3.34 Comm | 0.60093 | 0.60093 | 0.60093 | 0.0 | 2.49 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.01 Other | | 1.224 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584448 -490.87913 -490.87913 382.15892 -705.4783 -0.34020777 1852.2953 -490.87913 0 584500 -490.88554 -490.88554 21.200933 44.84827 5.3271602 13.427368 -490.88554 0 584600 -490.88579 -490.88579 7.88209 5.9051787 12.511913 5.2291787 -490.88579 0 584700 -490.88579 -490.88579 -0.39628101 0.32112189 -1.6614102 0.15144527 -490.88579 0 584800 -490.88579 -490.88579 -0.019178065 0.0086604461 0.0084478871 -0.074642529 -490.88579 0 584900 -490.88579 -490.88579 -0.0061454253 0.015993926 -0.026505398 -0.0079248045 -490.88579 0 585000 -490.88579 -490.88579 -5.2020028e-05 4.2796789e-05 0.00011241451 -0.00031127139 -490.88579 0 585100 -490.88579 -490.88579 -5.5058958e-08 -9.0228074e-08 -8.3846613e-08 8.8978128e-09 -490.88579 0 585197 -490.88579 -490.88579 -1.8325534e-08 2.1329858e-09 -4.3095394e-08 -1.4014195e-08 -490.88579 0 Loop time of 27.4712 on 1 procs for 749 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.879129488 -490.885793649 -490.885793649 Force two-norm initial, final = 1.64435 3.9027e-11 Force max component initial, final = 1.46713 3.41394e-11 Final line search alpha, max atom move = 1 3.41394e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.709 | 24.709 | 24.709 | 0.0 | 89.95 Neigh | 1.1515 | 1.1515 | 1.1515 | 0.0 | 4.19 Comm | 0.45178 | 0.45178 | 0.45178 | 0.0 | 1.64 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.022318 | 0.022318 | 0.022318 | 0.0 | 0.08 Other | | 1.136 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585197 -490.81369 -490.81369 154.99759 -6.8635091 -272.65597 744.51224 -490.81369 0 585200 -490.81411 -490.81411 -189.87783 -977.14669 75.112946 332.40026 -490.81411 0 585300 -490.81476 -490.81476 6.2672919 26.101327 -14.174642 6.8751904 -490.81476 0 585400 -490.81476 -490.81476 0.85776397 4.3767139 1.3480973 -3.1515193 -490.81476 0 585500 -490.81477 -490.81477 0.10104035 0.62274154 -1.1786627 0.8590422 -490.81477 0 585600 -490.81477 -490.81477 0.0027538892 0.061984813 -0.028936991 -0.024786154 -490.81477 0 585700 -490.81477 -490.81477 0.0035425535 0.0089161468 0.0014704844 0.00024102912 -490.81477 0 585800 -490.81477 -490.81477 3.1037447e-05 3.4654385e-05 2.4130983e-05 3.4326971e-05 -490.81477 0 585900 -490.81477 -490.81477 1.1313668e-07 -5.2014843e-08 3.9358884e-10 3.9103129e-07 -490.81477 0 586000 -490.81477 -490.81477 -4.1100201e-09 -2.9572722e-08 -3.146543e-09 2.0389205e-08 -490.81477 0 586100 -490.81477 -490.81477 -2.1331082e-10 -1.2671169e-08 9.7510621e-09 2.2801746e-09 -490.81477 0 586113 -490.81477 -490.81477 -4.8165265e-09 -7.7134771e-09 1.2506444e-09 -7.9867466e-09 -490.81477 0 Loop time of 32.9104 on 1 procs for 916 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.813691302 -490.814765401 -490.814765401 Force two-norm initial, final = 0.657695 9.04747e-12 Force max component initial, final = 0.589839 6.32704e-12 Final line search alpha, max atom move = 1 6.32704e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.827 | 29.827 | 29.827 | 0.0 | 90.63 Neigh | 0.78998 | 0.78998 | 0.78998 | 0.0 | 2.40 Comm | 0.77699 | 0.77699 | 0.77699 | 0.0 | 2.36 Output | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.00 Modify | 0.002203 | 0.002203 | 0.002203 | 0.0 | 0.01 Other | | 1.514 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586113 -490.624 -490.624 408.00085 -741.11957 -18.91736 1984.0395 -490.624 0 586200 -490.63126 -490.63126 10.182692 2.0567982 15.836601 12.654676 -490.63126 0 586300 -490.63134 -490.63134 -1.465846 -3.771269 0.45383051 -1.0800994 -490.63134 0 586400 -490.63134 -490.63134 -0.85844911 -1.7142157 -0.15563897 -0.70549265 -490.63134 0 586500 -490.63134 -490.63134 -0.0038457808 -0.0027141737 -0.0093499819 0.00052681317 -490.63134 0 586600 -490.63134 -490.63134 -1.0861381e-06 -8.7642313e-06 -8.959193e-06 1.446501e-05 -490.63134 0 586700 -490.63134 -490.63134 -1.4181074e-07 -6.6996073e-07 4.8411308e-07 -2.3958459e-07 -490.63134 0 586800 -490.63134 -490.63134 -1.4392617e-09 2.7236439e-09 -6.2252591e-09 -8.1616987e-10 -490.63134 0 586835 -490.63134 -490.63134 -9.3299522e-10 -2.2916692e-09 -2.8518597e-09 2.3445432e-09 -490.63134 0 Loop time of 26.1823 on 1 procs for 722 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.624000817 -490.631338143 -490.631338143 Force two-norm initial, final = 1.75604 5.91147e-12 Force max component initial, final = 1.57201 2.26002e-12 Final line search alpha, max atom move = 1 2.26002e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.765 | 23.765 | 23.765 | 0.0 | 90.77 Neigh | 0.81665 | 0.81665 | 0.81665 | 0.0 | 3.12 Comm | 0.44996 | 0.44996 | 0.44996 | 0.0 | 1.72 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 0.01 Other | | 1.149 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586835 -490.45261 -490.45261 387.74047 -729.77425 7.7343553 1885.2613 -490.45261 0 586900 -490.45894 -490.45894 16.399295 96.454964 16.898202 -64.155281 -490.45894 0 587000 -490.45908 -490.45908 -2.6688866 -2.0139367 -1.4371133 -4.5556097 -490.45908 0 587100 -490.45909 -490.45909 0.49495748 2.4027895 -0.40913824 -0.50877883 -490.45909 0 587200 -490.45909 -490.45909 -0.0035244732 0.0028872873 0.011410969 -0.024871676 -490.45909 0 587300 -490.45909 -490.45909 -0.00086099249 -0.0016678728 -0.0010524029 0.00013729823 -490.45909 0 587400 -490.45909 -490.45909 -2.3337095e-05 -0.00030693703 0.00015612698 8.079876e-05 -490.45909 0 587500 -490.45909 -490.45909 -8.0654812e-07 -2.7953093e-06 -3.9153005e-06 4.2909654e-06 -490.45909 0 587600 -490.45909 -490.45909 -1.5773604e-09 -9.429116e-08 2.8916817e-08 6.0642262e-08 -490.45909 0 587635 -490.45909 -490.45909 2.8881047e-08 5.1856262e-08 1.347082e-08 2.131606e-08 -490.45909 0 Loop time of 28.9519 on 1 procs for 800 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.452608695 -490.459086677 -490.459086677 Force two-norm initial, final = 1.67454 4.66504e-11 Force max component initial, final = 1.49414 4.11186e-11 Final line search alpha, max atom move = 1 4.11186e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.058 | 26.058 | 26.058 | 0.0 | 90.00 Neigh | 0.76018 | 0.76018 | 0.76018 | 0.0 | 2.63 Comm | 0.58467 | 0.58467 | 0.58467 | 0.0 | 2.02 Output | 0.02091 | 0.02091 | 0.02091 | 0.0 | 0.07 Modify | 0.0022101 | 0.0022101 | 0.0022101 | 0.0 | 0.01 Other | | 1.526 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587635 -490.29988 -490.29988 345.68429 -679.71303 19.303954 1697.462 -490.29988 0 587700 -490.30495 -490.30495 -59.182741 -37.582048 -64.646349 -75.319827 -490.30495 0 587800 -490.30506 -490.30506 -6.21345 -5.3562032 -8.5930507 -4.6910961 -490.30506 0 587900 -490.30506 -490.30506 -1.0711767 -1.545734 -0.3325411 -1.335255 -490.30506 0 588000 -490.30506 -490.30506 -2.5442317 -3.3417927 -0.2761162 -4.0147861 -490.30506 0 588100 -490.30506 -490.30506 -0.42485384 -1.0110122 0.041224269 -0.30477358 -490.30506 0 588200 -490.30506 -490.30506 -0.0026908383 0.065154659 -0.036214963 -0.03701221 -490.30506 0 588300 -490.30506 -490.30506 -0.00026952233 -0.0025707299 -0.00057285533 0.0023350183 -490.30506 0 588400 -490.30506 -490.30506 9.2148184e-07 8.5002399e-07 1.0308989e-06 8.8352264e-07 -490.30506 0 588465 -490.30506 -490.30506 -1.8747063e-07 -1.5836161e-07 -1.0795631e-07 -2.9609396e-07 -490.30506 0 Loop time of 29.9688 on 1 procs for 830 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.29987906 -490.305058921 -490.305058921 Force two-norm initial, final = 1.51363 2.8347e-10 Force max component initial, final = 1.34565 2.34698e-10 Final line search alpha, max atom move = 1 2.34698e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.208 | 27.208 | 27.208 | 0.0 | 90.79 Neigh | 0.72289 | 0.72289 | 0.72289 | 0.0 | 2.41 Comm | 0.68852 | 0.68852 | 0.68852 | 0.0 | 2.30 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.00 Modify | 0.0020566 | 0.0020566 | 0.0020566 | 0.0 | 0.01 Other | | 1.347 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588465 -490.17081 -490.17081 293.04479 -592.15924 23.454403 1447.8392 -490.17081 0 588500 -490.17428 -490.17428 -15.287603 -6.9980809 -29.744572 -9.1201562 -490.17428 0 588600 -490.17453 -490.17453 -1.3069183 1.4102616 -3.08372 -2.2472964 -490.17453 0 588700 -490.17453 -490.17453 0.5967827 1.7047287 -1.5948148 1.6804342 -490.17453 0 588800 -490.17453 -490.17453 0.1251029 0.18387606 -0.14943185 0.3408645 -490.17453 0 588900 -490.17453 -490.17453 -0.00054722997 -0.003459922 0.0028592122 -0.0010409801 -490.17453 0 589000 -490.17453 -490.17453 -3.0876316e-05 -0.00026681043 9.02526e-05 8.3928879e-05 -490.17453 0 589100 -490.17453 -490.17453 -2.0888587e-06 -4.7629074e-06 -2.8935016e-06 1.389833e-06 -490.17453 0 589141 -490.17453 -490.17453 3.4484619e-08 -3.0018529e-09 -6.3577185e-08 1.7003289e-07 -490.17453 0 Loop time of 24.5437 on 1 procs for 676 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.170806212 -490.174529302 -490.174529302 Force two-norm initial, final = 1.2942 2.16869e-10 Force max component initial, final = 1.14804 1.34812e-10 Final line search alpha, max atom move = 1 1.34812e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.075 | 22.075 | 22.075 | 0.0 | 89.94 Neigh | 0.72248 | 0.72248 | 0.72248 | 0.0 | 2.94 Comm | 0.69206 | 0.69206 | 0.69206 | 0.0 | 2.82 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0016665 | 0.0016665 | 0.0016665 | 0.0 | 0.01 Other | | 1.053 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 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 : 589141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589141 -490.06883 -490.06883 237.78288 -471.42535 25.621917 1159.1521 -490.06883 0 589200 -490.07114 -490.07114 -4.5330254 -5.9614972 -5.4397979 -2.1977813 -490.07114 0 589300 -490.07118 -490.07118 0.30263182 0.019558475 0.66186965 0.22646733 -490.07118 0 589400 -490.07118 -490.07118 1.5340794 1.2040595 0.39241239 3.0057662 -490.07118 0 589500 -490.07118 -490.07118 -0.68185948 4.8171173 -0.6818847 -6.180811 -490.07118 0 589600 -490.07118 -490.07118 0.035696519 0.066869646 0.052462769 -0.012242858 -490.07118 0 589700 -490.07118 -490.07118 0.0013632528 -0.012307552 0.012837197 0.0035601131 -490.07118 0 589800 -490.07118 -490.07118 5.7889382e-05 0.00038825414 -0.00022974292 1.5156927e-05 -490.07118 0 589900 -490.07118 -490.07118 -5.446638e-08 3.5394791e-07 -9.2483784e-07 4.0749079e-07 -490.07118 0 590000 -490.07118 -490.07118 -1.0185402e-08 -2.4024221e-08 4.1425522e-09 -1.0674536e-08 -490.07118 0 590077 -490.07118 -490.07118 -6.8223617e-09 -6.6566019e-10 -1.4078622e-08 -5.7228027e-09 -490.07118 0 Loop time of 33.4504 on 1 procs for 936 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.068834914 -490.071183177 -490.071183177 Force two-norm initial, final = 1.03472 1.31899e-11 Force max component initial, final = 0.919322 1.1167e-11 Final line search alpha, max atom move = 1 1.1167e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.552 | 30.552 | 30.552 | 0.0 | 91.34 Neigh | 0.44489 | 0.44489 | 0.44489 | 0.0 | 1.33 Comm | 0.78243 | 0.78243 | 0.78243 | 0.0 | 2.34 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.00 Modify | 0.0025337 | 0.0025337 | 0.0025337 | 0.0 | 0.01 Other | | 1.668 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590077 -489.99632 -489.99632 163.67122 -343.55457 18.280566 816.28768 -489.99632 0 590100 -489.99741 -489.99741 0.94599964 11.464579 9.3088051 -17.935386 -489.99741 0 590200 -489.99751 -489.99751 0.7857363 -2.1139005 -7.1061279 11.577237 -489.99751 0 590300 -489.99751 -489.99751 0.43678604 0.65489406 0.21794384 0.43752023 -489.99751 0 590400 -489.99751 -489.99751 -0.17270172 -0.30059728 -0.15842321 -0.059084678 -489.99751 0 590500 -489.99751 -489.99751 0.0015629261 0.0075972166 0.0021776901 -0.0050861285 -489.99751 0 590600 -489.99751 -489.99751 -0.0014879252 -0.0012121402 -0.0021991374 -0.0010524979 -489.99751 0 590700 -489.99751 -489.99751 -1.2688372e-05 -0.00095661196 -0.0023705161 0.0032890629 -489.99751 0 590800 -489.99751 -489.99751 1.0153187e-06 5.6879423e-06 -5.6182953e-05 5.3540967e-05 -489.99751 0 590900 -489.99751 -489.99751 1.4056639e-08 1.4465727e-08 -8.1522626e-08 1.0922682e-07 -489.99751 0 591000 -489.99751 -489.99751 1.8199004e-09 5.4223465e-09 4.5659214e-09 -4.5285666e-09 -489.99751 0 591068 -489.99751 -489.99751 7.8016808e-09 1.0197306e-08 9.9892803e-09 3.2184562e-09 -489.99751 0 Loop time of 35.3203 on 1 procs for 991 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.996319654 -489.997512152 -489.997512152 Force two-norm initial, final = 0.732803 1.22898e-11 Force max component initial, final = 0.647506 8.09056e-12 Final line search alpha, max atom move = 1 8.09056e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.228 | 32.228 | 32.228 | 0.0 | 91.24 Neigh | 0.63974 | 0.63974 | 0.63974 | 0.0 | 1.81 Comm | 0.62899 | 0.62899 | 0.62899 | 0.0 | 1.78 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.0026472 | 0.0026472 | 0.0026472 | 0.0 | 0.01 Other | | 1.821 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591068 -489.95466 -489.95466 97.86411 -194.04629 12.283436 475.35518 -489.95466 0 591100 -489.95504 -489.95504 -4.3522257 -10.630165 -19.808246 17.381733 -489.95504 0 591200 -489.95507 -489.95507 -0.59858903 -0.32829269 -0.60104352 -0.86643089 -489.95507 0 591300 -489.95507 -489.95507 -0.082192209 -0.4725802 -0.010356045 0.23635961 -489.95507 0 591400 -489.95507 -489.95507 -0.08660392 0.11113071 0.20324176 -0.57418424 -489.95507 0 591500 -489.95507 -489.95507 -0.070172971 -0.10657785 -0.091740242 -0.012200821 -489.95507 0 591600 -489.95507 -489.95507 -0.0039681534 0.0011874593 -0.0099442852 -0.0031476343 -489.95507 0 591700 -489.95507 -489.95507 -0.00011233942 -9.7890922e-05 -0.00010214081 -0.00013698652 -489.95507 0 591768 -489.95507 -489.95507 -7.3518679e-05 -0.00020064703 -0.00014784536 0.00012793636 -489.95507 0 Loop time of 25.0009 on 1 procs for 700 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.954660195 -489.955069592 -489.955069592 Force two-norm initial, final = 0.425129 2.24286e-07 Force max component initial, final = 0.377113 1.59199e-07 Final line search alpha, max atom move = 1 1.59199e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.876 | 22.876 | 22.876 | 0.0 | 91.50 Neigh | 0.29967 | 0.29967 | 0.29967 | 0.0 | 1.20 Comm | 0.64216 | 0.64216 | 0.64216 | 0.0 | 2.57 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.022041 | 0.022041 | 0.022041 | 0.0 | 0.09 Other | | 1.161 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 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 : 591768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591768 -489.94459 -489.94459 22.467767 -49.098815 1.5936636 114.90845 -489.94459 0 591800 -489.94463 -489.94463 -1.579979 -1.8641522 -2.5030927 -0.372692 -489.94463 0 591900 -489.94463 -489.94463 0.055311796 0.51913528 -0.42192884 0.068728945 -489.94463 0 592000 -489.94463 -489.94463 -0.10537154 -0.13207852 -0.41181158 0.22777549 -489.94463 0 592100 -489.94463 -489.94463 0.30885238 0.14328653 0.3670656 0.41620501 -489.94463 0 592200 -489.94463 -489.94463 0.013016127 0.23376787 0.025654981 -0.22037447 -489.94463 0 592300 -489.94463 -489.94463 0.00017645726 0.0017462848 -0.0020877504 0.00087083744 -489.94463 0 592400 -489.94463 -489.94463 6.6925705e-06 7.3233881e-05 2.627496e-05 -7.9431129e-05 -489.94463 0 592424 -489.94463 -489.94463 4.813443e-06 -1.6474741e-06 1.4449393e-05 1.6384103e-06 -489.94463 0 Loop time of 23.2564 on 1 procs for 656 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 = -489.944591601 -489.944632488 -489.944632488 Force two-norm initial, final = 0.10632 1.17426e-08 Force max component initial, final = 0.0911667 1.14641e-08 Final line search alpha, max atom move = 1 1.14641e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.366 | 21.366 | 21.366 | 0.0 | 91.87 Neigh | 0.10054 | 0.10054 | 0.10054 | 0.0 | 0.43 Comm | 0.41665 | 0.41665 | 0.41665 | 0.0 | 1.79 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.01 Other | | 1.371 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71022 ave 71022 max 71022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71022 Ave neighs/atom = 612.259 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 : 592424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592424 -489.96628 -489.96628 -47.26459 102.8019 -6.5224134 -238.07326 -489.96628 0 592500 -489.9664 -489.9664 -9.6432539 -12.200526 -5.306291 -11.422945 -489.9664 0 592600 -489.9664 -489.9664 0.18587318 2.1759812 -1.2356467 -0.38271502 -489.9664 0 592700 -489.9664 -489.9664 0.79534363 1.693159 0.3687593 0.32411264 -489.9664 0 592800 -489.9664 -489.9664 0.29228662 0.26789571 0.25099929 0.35796487 -489.9664 0 592900 -489.9664 -489.9664 -0.015231729 -0.023576275 -0.02523765 0.0031187371 -489.9664 0 593000 -489.9664 -489.9664 7.1588971e-06 1.0339225e-05 5.4124098e-06 5.725056e-06 -489.9664 0 593100 -489.9664 -489.9664 3.1386393e-08 -2.6795648e-08 1.1955479e-07 1.4000371e-09 -489.9664 0 593174 -489.9664 -489.9664 -2.8834239e-09 1.4203462e-08 2.1045166e-08 -4.38989e-08 -489.9664 0 Loop time of 26.7608 on 1 procs for 750 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 = -489.966279357 -489.966397913 -489.966397913 Force two-norm initial, final = 0.215748 7.95727e-11 Force max component initial, final = 0.188887 3.48298e-11 Final line search alpha, max atom move = 1 3.48298e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.378 | 24.378 | 24.378 | 0.0 | 91.10 Neigh | 0.40653 | 0.40653 | 0.40653 | 0.0 | 1.52 Comm | 0.5789 | 0.5789 | 0.5789 | 0.0 | 2.16 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0018325 | 0.0018325 | 0.0018325 | 0.0 | 0.01 Other | | 1.395 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 612.328 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 : 593174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593174 -490.01934 -490.01934 -115.57651 250.2493 -14.743534 -582.23528 -490.01934 0 593200 -490.01989 -490.01989 -4.4442303 -5.662307 34.69652 -42.366904 -490.01989 0 593300 -490.01996 -490.01996 -0.44271839 -0.32834151 -0.47052861 -0.52928505 -490.01996 0 593400 -490.01996 -490.01996 0.040488129 0.011249348 -0.10171887 0.2119339 -490.01996 0 593500 -490.01996 -490.01996 -0.239163 -0.049425569 -0.35381068 -0.31425274 -490.01996 0 593600 -490.01996 -490.01996 -0.13265253 -0.11515015 0.02422214 -0.3070296 -490.01996 0 593686 -490.01996 -490.01996 -0.00014676622 -0.00045101175 0.00017808246 -0.00016736936 -490.01996 0 Loop time of 18.7499 on 1 procs for 512 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.019335906 -490.019962147 -490.019962147 Force two-norm initial, final = 0.524286 5.75193e-07 Force max component initial, final = 0.461928 3.57764e-07 Final line search alpha, max atom move = 1 3.57764e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.02 | 17.02 | 17.02 | 0.0 | 90.78 Neigh | 0.47449 | 0.47449 | 0.47449 | 0.0 | 2.53 Comm | 0.30218 | 0.30218 | 0.30218 | 0.0 | 1.61 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.01 Other | | 0.9512 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593686 -490.10276 -490.10276 -186.25275 377.95646 -23.903267 -912.81144 -490.10276 0 593700 -490.10396 -490.10396 95.654113 123.48067 48.400382 115.08129 -490.10396 0 593800 -490.10428 -490.10428 14.099691 11.65044 36.840825 -6.1921931 -490.10428 0 593900 -490.10429 -490.10429 0.26667813 0.3100476 0.23144538 0.25854141 -490.10429 0 594000 -490.10429 -490.10429 0.002000286 0.0011221726 -0.020852705 0.02573139 -490.10429 0 594100 -490.10429 -490.10429 0.00036425002 -0.00010157894 0.00068129465 0.00051303436 -490.10429 0 594200 -490.10429 -490.10429 -5.0742512e-08 -1.2919042e-07 -2.3914329e-08 8.7721543e-10 -490.10429 0 594300 -490.10429 -490.10429 -5.1429812e-09 5.8865909e-09 -1.8473002e-08 -2.8425324e-09 -490.10429 0 594400 -490.10429 -490.10429 -1.801141e-09 -1.8549212e-09 -8.5301845e-10 -2.6954834e-09 -490.10429 0 594431 -490.10429 -490.10429 7.1402625e-10 1.1222555e-09 1.7767863e-09 -7.5696311e-10 -490.10429 0 Loop time of 26.9279 on 1 procs for 745 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.102760653 -490.104286296 -490.104286296 Force two-norm initial, final = 0.81693 2.83582e-12 Force max component initial, final = 0.724135 1.4094e-12 Final line search alpha, max atom move = 1 1.4094e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.754 | 24.754 | 24.754 | 0.0 | 91.93 Neigh | 0.57964 | 0.57964 | 0.57964 | 0.0 | 2.15 Comm | 0.42557 | 0.42557 | 0.42557 | 0.0 | 1.58 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.023783 | 0.023783 | 0.023783 | 0.0 | 0.09 Other | | 1.144 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 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 : 594431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594431 -490.21481 -490.21481 -246.19268 497.1012 -25.424071 -1210.2552 -490.21481 0 594500 -490.21743 -490.21743 -18.275052 -69.754226 43.697793 -28.768723 -490.21743 0 594600 -490.21752 -490.21752 -6.6137281 -12.631491 -15.714841 8.5051473 -490.21752 0 594700 -490.21753 -490.21753 3.2250434 3.7594969 4.8985548 1.0170784 -490.21753 0 594800 -490.21753 -490.21753 2.2219826 4.03588 -0.11470484 2.7447726 -490.21753 0 594900 -490.21753 -490.21753 0.021561054 0.080024437 0.072453317 -0.087794591 -490.21753 0 595000 -490.21753 -490.21753 0.00073101037 -0.00093761382 0.0031721266 -4.1481707e-05 -490.21753 0 595100 -490.21753 -490.21753 0.00020394348 0.0015455443 -0.0013114455 0.0003777317 -490.21753 0 595200 -490.21753 -490.21753 -8.6777749e-06 -8.8498527e-06 -9.8673383e-06 -7.3161337e-06 -490.21753 0 595300 -490.21753 -490.21753 -1.2755218e-07 -1.5886206e-07 -2.742831e-08 -1.9636618e-07 -490.21753 0 595329 -490.21753 -490.21753 -1.4187908e-09 2.9110183e-09 -1.2274402e-08 5.1070115e-09 -490.21753 0 Loop time of 32.7978 on 1 procs for 898 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.214811572 -490.2175291 -490.2175291 Force two-norm initial, final = 1.08187 1.32103e-11 Force max component initial, final = 0.959964 9.7348e-12 Final line search alpha, max atom move = 1 9.7348e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.895 | 29.895 | 29.895 | 0.0 | 91.15 Neigh | 0.84176 | 0.84176 | 0.84176 | 0.0 | 2.57 Comm | 0.51172 | 0.51172 | 0.51172 | 0.0 | 1.56 Output | 0.021181 | 0.021181 | 0.021181 | 0.0 | 0.06 Modify | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.01 Other | | 1.525 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595329 -490.35273 -490.35273 -296.03005 593.71719 -18.66087 -1463.1465 -490.35273 0 595400 -490.35665 -490.35665 -20.309119 40.817729 -14.420213 -87.324872 -490.35665 0 595500 -490.35679 -490.35679 2.1110123 2.3793926 1.5973214 2.3563229 -490.35679 0 595600 -490.3568 -490.3568 -2.5417884 -1.1630151 -2.1619085 -4.3004416 -490.3568 0 595700 -490.3568 -490.3568 -0.070473523 -1.2282068 0.78465839 0.23212781 -490.3568 0 595800 -490.3568 -490.3568 0.0019390463 0.0026105611 0.001753811 0.0014527668 -490.3568 0 595900 -490.3568 -490.3568 6.6232138e-05 7.937302e-05 4.6491711e-05 7.2831682e-05 -490.3568 0 596000 -490.3568 -490.3568 1.2956806e-07 -1.8603713e-07 -1.2159407e-06 1.790682e-06 -490.3568 0 596100 -490.3568 -490.3568 1.4602655e-08 -5.2064695e-09 1.1432879e-08 3.7581556e-08 -490.3568 0 596113 -490.3568 -490.3568 -4.5748777e-08 -1.7620908e-08 1.9338554e-08 -1.3896398e-07 -490.3568 0 Loop time of 29.1204 on 1 procs for 784 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.352730534 -490.356795947 -490.356795947 Force two-norm initial, final = 1.30624 1.12851e-10 Force max component initial, final = 1.16034 1.10217e-10 Final line search alpha, max atom move = 1 1.10217e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.842 | 25.842 | 25.842 | 0.0 | 88.74 Neigh | 1.1586 | 1.1586 | 1.1586 | 0.0 | 3.98 Comm | 0.59226 | 0.59226 | 0.59226 | 0.0 | 2.03 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.018251 | 0.018251 | 0.018251 | 0.0 | 0.06 Other | | 1.509 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71114 ave 71114 max 71114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71114 Ave neighs/atom = 613.052 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596113 -490.51246 -490.51246 -341.88167 658.86482 -12.55103 -1671.9588 -490.51246 0 596200 -490.51776 -490.51776 16.538334 35.862865 -9.1215098 22.873647 -490.51776 0 596300 -490.51786 -490.51786 8.3365343 7.3419842 24.321404 -6.6537859 -490.51786 0 596400 -490.51787 -490.51787 0.29380208 2.2970775 -0.4311899 -0.98448135 -490.51787 0 596500 -490.51787 -490.51787 -0.061920671 -0.12844804 -0.2213675 0.16405353 -490.51787 0 596600 -490.51787 -490.51787 -0.00050882366 0.00031057794 8.9154227e-05 -0.0019262032 -490.51787 0 596700 -490.51787 -490.51787 2.7053498e-07 2.6504892e-06 -7.5453072e-07 -1.0843535e-06 -490.51787 0 596800 -490.51787 -490.51787 -1.4470899e-07 -1.0001386e-07 -2.352856e-07 -9.8827511e-08 -490.51787 0 596840 -490.51787 -490.51787 -1.4525229e-09 -1.2485814e-08 4.217637e-08 -3.4048125e-08 -490.51787 0 Loop time of 27.1454 on 1 procs for 727 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.512455576 -490.517868158 -490.517868158 Force two-norm initial, final = 1.48725 4.46253e-11 Force max component initial, final = 1.32565 3.34351e-11 Final line search alpha, max atom move = 1 3.34351e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.607 | 23.607 | 23.607 | 0.0 | 86.96 Neigh | 1.4923 | 1.4923 | 1.4923 | 0.0 | 5.50 Comm | 0.61472 | 0.61472 | 0.61472 | 0.0 | 2.26 Output | 0.020819 | 0.020819 | 0.020819 | 0.0 | 0.08 Modify | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 0.01 Other | | 1.409 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596840 -490.68846 -490.68846 -373.42695 687.56473 4.1267435 -1811.9723 -490.68846 0 596900 -490.69469 -490.69469 -39.934156 -88.841974 -71.718632 40.758139 -490.69469 0 597000 -490.69496 -490.69496 -0.21334368 -3.351057 7.493118 -4.782092 -490.69496 0 597100 -490.69497 -490.69497 0.0088033714 0.77327245 -2.4637384 1.7168761 -490.69497 0 597200 -490.69497 -490.69497 0.80190659 0.54968577 -1.4811342 3.3371682 -490.69497 0 597300 -490.69497 -490.69497 -0.25437886 0.076969382 -0.17920817 -0.6608978 -490.69497 0 597400 -490.69497 -490.69497 -0.012342828 -0.041509541 -0.012216899 0.016697955 -490.69497 0 597500 -490.69497 -490.69497 -0.0092292346 -0.0059742187 -0.0036069235 -0.018106561 -490.69497 0 597600 -490.69497 -490.69497 -9.877461e-05 -0.0001000478 -0.00010183985 -9.4436175e-05 -490.69497 0 597700 -490.69497 -490.69497 1.5346093e-08 2.7157709e-08 -3.8815583e-08 5.7696154e-08 -490.69497 0 597780 -490.69497 -490.69497 -7.973983e-09 -1.5610878e-08 -1.0134009e-08 1.8229383e-09 -490.69497 0 Loop time of 34.5407 on 1 procs for 940 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.688463529 -490.694969918 -490.694969918 Force two-norm initial, final = 1.60504 1.82493e-11 Force max component initial, final = 1.43631 1.23681e-11 Final line search alpha, max atom move = 1 1.23681e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.436 | 31.436 | 31.436 | 0.0 | 91.01 Neigh | 0.99574 | 0.99574 | 0.99574 | 0.0 | 2.88 Comm | 0.59471 | 0.59471 | 0.59471 | 0.0 | 1.72 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.022756 | 0.022756 | 0.022756 | 0.0 | 0.07 Other | | 1.491 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597780 -490.87327 -490.87327 -387.17134 676.4094 30.175951 -1868.0994 -490.87327 0 597800 -490.87911 -490.87911 19.384816 -190.61235 217.89081 30.875988 -490.87911 0 597900 -490.88029 -490.88029 -56.689084 1.1394453 -55.400772 -115.80592 -490.88029 0 598000 -490.88037 -490.88037 -1.5898585 1.5027908 -4.0814187 -2.1909475 -490.88037 0 598100 -490.88037 -490.88037 0.8840156 0.89255535 1.6878316 0.071659891 -490.88037 0 598200 -490.88037 -490.88037 -0.013084779 -0.012721703 -0.0022335815 -0.024299052 -490.88037 0 598300 -490.88037 -490.88037 -0.00018913503 -0.00068365341 0.00067015395 -0.00055390562 -490.88037 0 598309 -490.88037 -490.88037 -2.6300167e-05 -0.00021400128 -0.00030835107 0.00044345185 -490.88037 0 Loop time of 19.934 on 1 procs for 529 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.873265931 -490.880372355 -490.880372355 Force two-norm initial, final = 1.64722 5.86115e-07 Force max component initial, final = 1.48041 3.51485e-07 Final line search alpha, max atom move = 1 3.51485e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.465 | 17.465 | 17.465 | 0.0 | 87.61 Neigh | 1.0662 | 1.0662 | 1.0662 | 0.0 | 5.35 Comm | 0.39718 | 0.39718 | 0.39718 | 0.0 | 1.99 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.01 Other | | 1.004 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598309 -491.05733 -491.05733 -377.77637 618.45957 70.258392 -1822.0471 -491.05733 0 598400 -491.06415 -491.06415 14.121006 1.0425701 38.791245 2.5292013 -491.06415 0 598500 -491.06429 -491.06429 -8.9357564 -1.0903456 -14.343996 -11.372927 -491.06429 0 598600 -491.0643 -491.0643 -0.16020667 2.4538924 0.73548906 -3.6700015 -491.0643 0 598700 -491.0643 -491.0643 -0.029873957 -0.13554452 -0.0308371 0.076759748 -491.0643 0 598800 -491.0643 -491.0643 0.015182874 0.015481846 0.0050391034 0.025027672 -491.0643 0 598900 -491.0643 -491.0643 3.8847051e-05 -0.00011648427 0.00015727826 7.5747169e-05 -491.0643 0 599000 -491.0643 -491.0643 3.1713858e-07 3.6922095e-07 9.2198122e-08 4.8999667e-07 -491.0643 0 599100 -491.0643 -491.0643 -1.0059371e-08 -1.0982837e-07 -2.550592e-07 3.3470946e-07 -491.0643 0 599162 -491.0643 -491.0643 7.8136325e-09 -7.4385872e-09 3.4133522e-08 -3.2540378e-09 -491.0643 0 Loop time of 31.5999 on 1 procs for 853 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.057333967 -491.064296738 -491.064296738 Force two-norm initial, final = 1.59838 3.60055e-11 Force max component initial, final = 1.44353 2.70374e-11 Final line search alpha, max atom move = 1 2.70374e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.077 | 28.077 | 28.077 | 0.0 | 88.85 Neigh | 1.279 | 1.279 | 1.279 | 0.0 | 4.05 Comm | 0.80818 | 0.80818 | 0.80818 | 0.0 | 2.56 Output | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.01 Modify | 0.002188 | 0.002188 | 0.002188 | 0.0 | 0.01 Other | | 1.432 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599162 -491.22925 -491.22925 -349.80135 505.95016 121.90305 -1677.2573 -491.22925 0 599200 -491.23475 -491.23475 -10.736996 163.9197 -39.786279 -156.34441 -491.23475 0 599300 -491.23525 -491.23525 -10.335818 -42.723978 10.884249 0.83227618 -491.23525 0 599400 -491.23527 -491.23527 -5.4021886 -9.6186502 -1.1332192 -5.4546964 -491.23527 0 599500 -491.23527 -491.23527 -0.38045553 3.3490944 -4.2447879 -0.24567311 -491.23527 0 599600 -491.23527 -491.23527 0.26915262 -0.46238153 0.72517555 0.54466385 -491.23527 0 599700 -491.23527 -491.23527 -0.026966337 -0.039646229 -0.013727035 -0.027525747 -491.23527 0 599800 -491.23527 -491.23527 -0.00041984985 0.00032375258 -0.0020185268 0.0004352247 -491.23527 0 599900 -491.23527 -491.23527 2.88049e-06 3.1160348e-05 -1.2229631e-05 -1.0289247e-05 -491.23527 0 599966 -491.23527 -491.23527 1.009546e-08 6.7805194e-08 -1.7843381e-08 -1.9675433e-08 -491.23527 0 Loop time of 29.8641 on 1 procs for 804 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.22924867 -491.235273529 -491.235273529 Force two-norm initial, final = 1.45975 5.85467e-11 Force max component initial, final = 1.32848 5.36807e-11 Final line search alpha, max atom move = 1 5.36807e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.462 | 26.462 | 26.462 | 0.0 | 88.61 Neigh | 1.2255 | 1.2255 | 1.2255 | 0.0 | 4.10 Comm | 0.70876 | 0.70876 | 0.70876 | 0.0 | 2.37 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.043398 | 0.043398 | 0.043398 | 0.0 | 0.15 Other | | 1.424 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599966 -491.37664 -491.37664 -295.1469 340.93044 186.72517 -1413.0963 -491.37664 0 600000 -491.38078 -491.38078 13.471715 29.336963 -6.8217234 17.899906 -491.38078 0 600100 -491.38103 -491.38103 0.16215421 0.97145443 -0.15996844 -0.32502336 -491.38103 0 600200 -491.38103 -491.38103 -0.24759088 -2.8835554 1.4538652 0.68691755 -491.38103 0 600300 -491.38103 -491.38103 -0.027590948 0.44137607 0.74523994 -1.2693888 -491.38103 0 600400 -491.38103 -491.38103 0.13377256 0.36366229 0.9521118 -0.91445641 -491.38103 0 600500 -491.38103 -491.38103 0.096671862 0.087931342 -0.36481002 0.56689426 -491.38103 0 600600 -491.38103 -491.38103 0.082495045 -0.11342823 0.31019514 0.050718227 -491.38103 0 600700 -491.38103 -491.38103 0.00017921533 0.0014196798 -0.0028231167 0.0019410829 -491.38103 0 600800 -491.38103 -491.38103 0.00052670285 0.001734349 0.0010445199 -0.0011987603 -491.38103 0 600900 -491.38103 -491.38103 4.2682777e-06 -9.127986e-06 1.8868786e-05 3.0640332e-06 -491.38103 0 600980 -491.38103 -491.38103 3.9101537e-08 -8.5483223e-07 6.3344937e-07 3.3868748e-07 -491.38103 0 Loop time of 36.5807 on 1 procs for 1014 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.376639584 -491.381027506 -491.381027506 Force two-norm initial, final = 1.22053 9.23155e-10 Force max component initial, final = 1.119 6.76677e-10 Final line search alpha, max atom move = 1 6.76677e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.48 | 33.48 | 33.48 | 0.0 | 91.52 Neigh | 0.60032 | 0.60032 | 0.60032 | 0.0 | 1.64 Comm | 0.72395 | 0.72395 | 0.72395 | 0.0 | 1.98 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.0025053 | 0.0025053 | 0.0025053 | 0.0 | 0.01 Other | | 1.773 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600980 -491.48775 -491.48775 -220.49869 128.32215 260.08852 -1049.9068 -491.48775 0 601000 -491.48987 -491.48987 44.210983 1.9311464 55.993679 74.708124 -491.48987 0 601100 -491.49022 -491.49022 -3.3197842 -3.7018325 -1.1654739 -5.0920462 -491.49022 0 601200 -491.49023 -491.49023 -0.31000238 -0.35197667 -0.094461745 -0.48356872 -491.49023 0 601300 -491.49023 -491.49023 0.56605815 0.47190481 0.76178506 0.46448458 -491.49023 0 601400 -491.49023 -491.49023 -0.015239677 -0.0084508959 -0.023952893 -0.013315243 -491.49023 0 601500 -491.49023 -491.49023 7.0092746e-08 -7.6675915e-07 -3.1580427e-06 4.1350801e-06 -491.49023 0 601549 -491.49023 -491.49023 -6.4589097e-09 4.0215079e-08 1.1606126e-08 -7.1197934e-08 -491.49023 0 Loop time of 21.0269 on 1 procs for 569 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.487752162 -491.490229019 -491.490229019 Force two-norm initial, final = 0.908162 6.95097e-11 Force max component initial, final = 0.831242 5.63775e-11 Final line search alpha, max atom move = 1 5.63775e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.697 | 18.697 | 18.697 | 0.0 | 88.92 Neigh | 0.90511 | 0.90511 | 0.90511 | 0.0 | 4.30 Comm | 0.50225 | 0.50225 | 0.50225 | 0.0 | 2.39 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.022059 | 0.022059 | 0.022059 | 0.0 | 0.10 Other | | 0.9004 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9222 ave 9222 max 9222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 73 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 : 601549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601549 -491.55376 -491.55376 -136.25781 -113.63295 330.58938 -625.72986 -491.55376 0 601600 -491.55461 -491.55461 -11.473831 -10.641349 -28.796465 5.0163193 -491.55461 0 601700 -491.55466 -491.55466 0.11912751 -9.1639659 19.257223 -9.7358744 -491.55466 0 601800 -491.55466 -491.55466 0.48412746 3.5683261 -2.0296393 -0.086304415 -491.55466 0 601900 -491.55466 -491.55466 0.007447758 0.027099113 0.0042372361 -0.0089930755 -491.55466 0 602000 -491.55466 -491.55466 -2.1641308e-07 5.2282119e-05 -6.3555645e-05 1.0624286e-05 -491.55466 0 602015 -491.55466 -491.55466 2.3436207e-05 -4.0523824e-05 2.4116598e-05 8.6715846e-05 -491.55466 0 Loop time of 17.3562 on 1 procs for 466 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 = -491.55375991 -491.554663082 -491.554663082 Force two-norm initial, final = 0.592616 8.74189e-08 Force max component initial, final = 0.495343 6.86521e-08 Final line search alpha, max atom move = 1 6.86521e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.273 | 15.273 | 15.273 | 0.0 | 87.99 Neigh | 0.87624 | 0.87624 | 0.87624 | 0.0 | 5.05 Comm | 0.45142 | 0.45142 | 0.45142 | 0.0 | 2.60 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.017483 | 0.017483 | 0.017483 | 0.0 | 0.10 Other | | 0.7382 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602015 -491.57094 -491.57094 -34.665743 -350.76781 398.90638 -152.1358 -491.57094 0 602100 -491.57107 -491.57107 -3.1242869 -2.3624673 -3.8202743 -3.1901192 -491.57107 0 602200 -491.57107 -491.57107 -0.52522377 0.60468816 -0.40707908 -1.7732804 -491.57107 0 602300 -491.57107 -491.57107 -0.22982727 -0.62716885 -0.11883925 0.056526277 -491.57107 0 602400 -491.57107 -491.57107 -0.16829153 -0.011114367 0.57031027 -1.0640705 -491.57107 0 602483 -491.57107 -491.57107 -0.00035695599 -0.0013175385 0.0027363535 -0.002489683 -491.57107 0 Loop time of 16.7477 on 1 procs for 468 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.570936328 -491.571070501 -491.571070501 Force two-norm initial, final = 0.440805 9.40339e-06 Force max component initial, final = 0.315759 2.1656e-06 Final line search alpha, max atom move = 1 2.1656e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.355 | 15.355 | 15.355 | 0.0 | 91.68 Neigh | 0.14343 | 0.14343 | 0.14343 | 0.0 | 0.86 Comm | 0.31478 | 0.31478 | 0.31478 | 0.0 | 1.88 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.037899 | 0.037899 | 0.037899 | 0.0 | 0.23 Other | | 0.8964 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 602483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602483 -491.5417 -491.5417 56.999989 -568.97797 451.11183 288.86612 -491.5417 0 602500 -491.54198 -491.54198 48.050454 -2.4879093 120.21614 26.423135 -491.54198 0 602600 -491.542 -491.542 4.2596483 -0.044486475 1.1932342 11.630197 -491.542 0 602700 -491.54201 -491.54201 0.074250387 3.0127789 0.40120487 -3.1912326 -491.54201 0 602800 -491.54201 -491.54201 -0.0063330756 0.39842578 -0.39074732 -0.026677687 -491.54201 0 602900 -491.54201 -491.54201 -0.046127482 -0.42478769 0.14431978 0.14208547 -491.54201 0 603000 -491.54201 -491.54201 -0.00036119094 3.5019574e-05 -0.00095205442 -0.00016653798 -491.54201 0 603100 -491.54201 -491.54201 -6.8955343e-06 -9.7058913e-06 -7.8603138e-06 -3.1203979e-06 -491.54201 0 603200 -491.54201 -491.54201 2.4828998e-07 -6.1647324e-06 3.4376591e-06 3.4719432e-06 -491.54201 0 603300 -491.54201 -491.54201 -9.2070262e-09 -1.3551234e-08 -8.9014659e-09 -5.1683784e-09 -491.54201 0 603334 -491.54201 -491.54201 1.3758169e-08 8.5171362e-09 1.1852008e-08 2.0905364e-08 -491.54201 0 Loop time of 30.289 on 1 procs for 851 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.541699813 -491.542005281 -491.542005281 Force two-norm initial, final = 0.624459 2.1626e-11 Force max component initial, final = 0.450371 1.65468e-11 Final line search alpha, max atom move = 1 1.65468e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.013 | 28.013 | 28.013 | 0.0 | 92.49 Neigh | 0.27287 | 0.27287 | 0.27287 | 0.0 | 0.90 Comm | 0.48585 | 0.48585 | 0.48585 | 0.0 | 1.60 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.0021806 | 0.0021806 | 0.0021806 | 0.0 | 0.01 Other | | 1.514 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 603334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603334 -491.47402 -491.47402 140.42313 -731.73152 480.20753 672.79338 -491.47402 0 603400 -491.47512 -491.47512 -0.33894947 0.36350029 3.061177 -4.4415257 -491.47512 0 603500 -491.47513 -491.47513 -0.36799813 1.6960347 -1.1872455 -1.6127835 -491.47513 0 603600 -491.47513 -491.47513 -0.27034 -0.34745958 0.09262394 -0.55618435 -491.47513 0 603700 -491.47513 -491.47513 -0.055301905 -0.017662985 -0.086463429 -0.061779302 -491.47513 0 603800 -491.47513 -491.47513 -0.0011491007 -0.0026098019 8.3071169e-05 -0.00092057134 -491.47513 0 603846 -491.47513 -491.47513 3.9372968e-06 -2.2869994e-05 -1.2855837e-05 4.7537721e-05 -491.47513 0 Loop time of 18.6214 on 1 procs for 512 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.474017149 -491.475132195 -491.475132195 Force two-norm initial, final = 0.892899 4.71747e-08 Force max component initial, final = 0.579217 3.76259e-08 Final line search alpha, max atom move = 1 3.76259e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.612 | 16.612 | 16.612 | 0.0 | 89.21 Neigh | 0.64142 | 0.64142 | 0.64142 | 0.0 | 3.44 Comm | 0.53434 | 0.53434 | 0.53434 | 0.0 | 2.87 Output | 0.020689 | 0.020689 | 0.020689 | 0.0 | 0.11 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.01 Other | | 0.8119 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603846 -491.37927 -491.37927 195.12871 -840.62522 482.78714 943.22421 -491.37927 0 603900 -491.38125 -491.38125 14.442335 59.731509 2.2365681 -18.641072 -491.38125 0 604000 -491.38131 -491.38131 -0.65909566 -0.6129306 -0.73577507 -0.62858133 -491.38131 0 604100 -491.38131 -491.38131 -0.060440894 -0.090445388 -0.04977304 -0.041104255 -491.38131 0 604200 -491.38131 -491.38131 -0.0010422044 0.036011222 -0.042851169 0.0037133333 -491.38131 0 604300 -491.38131 -491.38131 0.001623031 -0.0038071121 0.0015852861 0.007090919 -491.38131 0 604400 -491.38131 -491.38131 2.4217738e-07 -2.6407812e-06 3.0518579e-06 3.1545551e-07 -491.38131 0 604442 -491.38131 -491.38131 -1.9457262e-08 -3.2938324e-08 -8.3072164e-09 -1.7126244e-08 -491.38131 0 Loop time of 21.5329 on 1 procs for 596 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.379267468 -491.38130675 -491.38130675 Force two-norm initial, final = 1.1009 6.31398e-11 Force max component initial, final = 0.746689 2.60869e-11 Final line search alpha, max atom move = 1 2.60869e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.648 | 19.648 | 19.648 | 0.0 | 91.25 Neigh | 0.4361 | 0.4361 | 0.4361 | 0.0 | 2.03 Comm | 0.34414 | 0.34414 | 0.34414 | 0.0 | 1.60 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.01 Other | | 1.103 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604442 -491.26989 -491.26989 226.25745 -880.85553 462.84252 1096.7854 -491.26989 0 604500 -491.27249 -491.27249 -28.368882 -19.234926 -47.142578 -18.729143 -491.27249 0 604600 -491.27254 -491.27254 -4.6426734 -4.4055513 -9.691445 0.16897607 -491.27254 0 604700 -491.27255 -491.27255 0.25202173 -1.5271316 0.35210383 1.931093 -491.27255 0 604800 -491.27255 -491.27255 0.0040539096 0.37278313 -0.014108795 -0.34651261 -491.27255 0 604900 -491.27255 -491.27255 -0.029509706 -0.067788784 0.19564527 -0.2163856 -491.27255 0 605000 -491.27255 -491.27255 -0.0001547622 -0.00013398291 -2.9661249e-05 -0.00030064244 -491.27255 0 605100 -491.27255 -491.27255 -2.5467534e-05 -1.4779538e-05 -4.2844844e-05 -1.8778219e-05 -491.27255 0 605200 -491.27255 -491.27255 -5.2476783e-07 -2.9275815e-09 -1.1166924e-07 -1.4597067e-06 -491.27255 0 605300 -491.27255 -491.27255 -1.3231504e-08 1.3948232e-08 -2.6870909e-08 -2.6771836e-08 -491.27255 0 605400 -491.27255 -491.27255 -1.2124626e-08 -5.8698971e-10 -1.3180446e-08 -2.2606441e-08 -491.27255 0 605454 -491.27255 -491.27255 2.9508797e-09 -1.2847123e-09 3.2328142e-09 6.9045372e-09 -491.27255 0 Loop time of 36.5203 on 1 procs for 1012 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.269894301 -491.272546108 -491.272546108 Force two-norm initial, final = 1.20947 6.90063e-12 Force max component initial, final = 0.868353 5.46576e-12 Final line search alpha, max atom move = 1 5.46576e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.027 | 33.027 | 33.027 | 0.0 | 90.43 Neigh | 0.79582 | 0.79582 | 0.79582 | 0.0 | 2.18 Comm | 0.68817 | 0.68817 | 0.68817 | 0.0 | 1.88 Output | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.00 Modify | 0.0025403 | 0.0025403 | 0.0025403 | 0.0 | 0.01 Other | | 2.007 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605454 -491.15744 -491.15744 241.30619 -852.57377 425.18837 1151.304 -491.15744 0 605500 -491.16011 -491.16011 -16.342975 -28.279704 -6.7467665 -14.002455 -491.16011 0 605600 -491.16023 -491.16023 -4.7274945 4.8050899 -8.9098183 -10.077755 -491.16023 0 605700 -491.16023 -491.16023 1.7114385 3.6750125 0.84098329 0.6183196 -491.16023 0 605800 -491.16024 -491.16024 -0.83401548 -1.2615029 -2.9396436 1.6991001 -491.16024 0 605900 -491.16024 -491.16024 0.1002547 -0.098299067 0.52442859 -0.12536543 -491.16024 0 606000 -491.16024 -491.16024 0.0014712216 0.0059195119 0.00080457542 -0.0023104225 -491.16024 0 606100 -491.16024 -491.16024 8.8904382e-05 0.00010049781 0.00027932862 -0.00011311328 -491.16024 0 606200 -491.16024 -491.16024 5.9454126e-07 -2.880767e-05 -2.5987147e-05 5.6578441e-05 -491.16024 0 606300 -491.16024 -491.16024 -9.5250627e-10 -2.697911e-10 -1.014431e-09 -1.5732967e-09 -491.16024 0 606364 -491.16024 -491.16024 -1.1438175e-10 -4.8702462e-09 -1.2748629e-09 5.8019638e-09 -491.16024 0 Loop time of 32.1491 on 1 procs for 910 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.157440308 -491.160236053 -491.160236053 Force two-norm initial, final = 1.22251 7.22055e-12 Force max component initial, final = 0.91164 4.59358e-12 Final line search alpha, max atom move = 1 4.59358e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.046 | 29.046 | 29.046 | 0.0 | 90.35 Neigh | 0.78569 | 0.78569 | 0.78569 | 0.0 | 2.44 Comm | 0.6591 | 0.6591 | 0.6591 | 0.0 | 2.05 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0023067 | 0.0023067 | 0.0023067 | 0.0 | 0.01 Other | | 1.655 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606364 -491.05169 -491.05169 229.27566 -773.97066 368.98783 1092.8098 -491.05169 0 606400 -491.05404 -491.05404 -38.540538 -63.781291 -12.211903 -39.628421 -491.05404 0 606500 -491.05415 -491.05415 3.6399958 2.6041705 6.5916905 1.7241264 -491.05415 0 606600 -491.05415 -491.05415 -0.16082031 -0.053471818 -0.22254378 -0.20644535 -491.05415 0 606700 -491.05415 -491.05415 0.0073438539 0.0036630723 0.0029124845 0.015456005 -491.05415 0 606800 -491.05415 -491.05415 4.8332968e-08 6.4136467e-07 -4.4213953e-07 -5.4226233e-08 -491.05415 0 606862 -491.05415 -491.05415 1.2337658e-08 1.1258225e-07 -5.8807536e-08 -1.6761736e-08 -491.05415 0 Loop time of 17.2044 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.051688453 -491.054153551 -491.054153551 Force two-norm initial, final = 1.13767 1.21619e-10 Force max component initial, final = 0.86545 8.91959e-11 Final line search alpha, max atom move = 1 8.91959e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.526 | 15.526 | 15.526 | 0.0 | 90.24 Neigh | 0.63402 | 0.63402 | 0.63402 | 0.0 | 3.69 Comm | 0.3532 | 0.3532 | 0.3532 | 0.0 | 2.05 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.01 Other | | 0.6897 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606862 -490.96025 -490.96025 200.08537 -652.68537 300.19934 952.74214 -490.96025 0 606900 -490.96199 -490.96199 50.605341 13.202614 127.76757 10.845835 -490.96199 0 607000 -490.96209 -490.96209 -1.5646699 -2.4915 -5.0471031 2.8445934 -490.96209 0 607100 -490.9621 -490.9621 2.3790427 1.8350256 6.7909724 -1.48887 -490.9621 0 607200 -490.9621 -490.9621 -1.3529185 -1.4950358 -2.1747788 -0.38894091 -490.9621 0 607300 -490.9621 -490.9621 -0.050602755 -0.034342169 -0.13838866 0.020922564 -490.9621 0 607400 -490.9621 -490.9621 -0.00073455195 -0.0029770492 0.0023151571 -0.0015417638 -490.9621 0 607500 -490.9621 -490.9621 -3.2723466e-06 2.0547034e-05 -1.7821797e-05 -1.2542277e-05 -490.9621 0 607600 -490.9621 -490.9621 -3.1174132e-07 -2.7628644e-07 -5.329914e-07 -1.2594611e-07 -490.9621 0 607700 -490.9621 -490.9621 -9.0622424e-09 -6.5247409e-10 -1.6647344e-08 -9.8869087e-09 -490.9621 0 607791 -490.9621 -490.9621 4.7780121e-09 3.481086e-09 3.4012388e-09 7.4517115e-09 -490.9621 0 Loop time of 31.5387 on 1 procs for 929 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 = -490.960249806 -490.962095577 -490.962095577 Force two-norm initial, final = 0.978076 7.94772e-12 Force max component initial, final = 0.754631 5.90165e-12 Final line search alpha, max atom move = 1 5.90165e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.717 | 28.717 | 28.717 | 0.0 | 91.05 Neigh | 0.55591 | 0.55591 | 0.55591 | 0.0 | 1.76 Comm | 0.66915 | 0.66915 | 0.66915 | 0.0 | 2.12 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.00 Modify | 0.038927 | 0.038927 | 0.038927 | 0.0 | 0.12 Other | | 1.557 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 607791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607791 -490.88871 -490.88871 154.32559 -506.70112 224.80419 744.87369 -490.88871 0 607800 -490.88959 -490.88959 8.995583 -30.350837 23.968748 33.368839 -490.88959 0 607900 -490.88984 -490.88984 0.17486718 -0.45326349 -0.4399277 1.4177927 -490.88984 0 608000 -490.88984 -490.88984 0.50601927 -0.15642813 0.67745955 0.99702638 -490.88984 0 608100 -490.88984 -490.88984 0.21556605 -0.043906039 -0.064516885 0.75512108 -490.88984 0 608200 -490.88984 -490.88984 0.13928008 0.42023071 -0.17932815 0.17693767 -490.88984 0 608300 -490.88984 -490.88984 -6.9978917e-05 -0.0036224959 -0.001838795 0.0052513542 -490.88984 0 608400 -490.88984 -490.88984 -9.3527626e-06 -3.0213712e-05 4.6521714e-06 -2.4967472e-06 -490.88984 0 608500 -490.88984 -490.88984 -4.6155484e-07 3.7475858e-07 -1.3879493e-06 -3.7147381e-07 -490.88984 0 608600 -490.88984 -490.88984 5.1834398e-09 -7.9596251e-10 6.2845277e-09 1.0061754e-08 -490.88984 0 608652 -490.88984 -490.88984 4.8570258e-09 9.360969e-09 -1.0935778e-09 6.3036863e-09 -490.88984 0 Loop time of 29.3297 on 1 procs for 861 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 = -490.888708625 -490.889838324 -490.889838324 Force two-norm initial, final = 0.761541 1.07589e-11 Force max component initial, final = 0.590062 7.41734e-12 Final line search alpha, max atom move = 1 7.41734e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.971 | 26.971 | 26.971 | 0.0 | 91.96 Neigh | 0.35026 | 0.35026 | 0.35026 | 0.0 | 1.19 Comm | 0.50998 | 0.50998 | 0.50998 | 0.0 | 1.74 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.0020835 | 0.0020835 | 0.0020835 | 0.0 | 0.01 Other | | 1.496 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608652 -490.84085 -490.84085 106.034 -333.07415 146.68885 504.48732 -490.84085 0 608700 -490.84134 -490.84134 4.5497209 2.7253252 6.911166 4.0126717 -490.84134 0 608800 -490.84136 -490.84136 0.017733371 -5.087846 2.079697 3.0613491 -490.84136 0 608900 -490.84136 -490.84136 0.36878534 -0.52699917 1.968623 -0.33526781 -490.84136 0 609000 -490.84136 -490.84136 0.012258842 0.034131246 -0.013670651 0.01631593 -490.84136 0 609100 -490.84136 -490.84136 0.00078917921 -0.0053360512 -0.001941077 0.0096446658 -490.84136 0 609200 -490.84136 -490.84136 2.1094229e-06 6.7843814e-06 1.4100739e-08 -4.7021338e-07 -490.84136 0 609300 -490.84136 -490.84136 -2.2367927e-09 1.3388564e-08 -6.29005e-08 4.2801557e-08 -490.84136 0 609400 -490.84136 -490.84136 2.4807162e-08 -1.3958478e-08 5.5214962e-08 3.3165002e-08 -490.84136 0 609464 -490.84136 -490.84136 -5.3317468e-10 -1.1981249e-09 6.1172106e-09 -6.5186097e-09 -490.84136 0 Loop time of 27.4958 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 = -490.840845548 -490.841360083 -490.841360083 Force two-norm initial, final = 0.510439 7.71625e-12 Force max component initial, final = 0.399676 5.16407e-12 Final line search alpha, max atom move = 1 5.16407e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.22 | 25.22 | 25.22 | 0.0 | 91.72 Neigh | 0.3776 | 0.3776 | 0.3776 | 0.0 | 1.37 Comm | 0.52329 | 0.52329 | 0.52329 | 0.0 | 1.90 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.022372 | 0.022372 | 0.022372 | 0.0 | 0.08 Other | | 1.352 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 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 : 609464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609464 -490.81897 -490.81897 51.009071 -146.48863 68.40336 231.11248 -490.81897 0 609500 -490.81908 -490.81908 -5.2565067 -1.4714562 -5.2164738 -9.0815902 -490.81908 0 609600 -490.81909 -490.81909 -0.39952724 -0.49795072 -0.12840563 -0.57222538 -490.81909 0 609700 -490.81909 -490.81909 0.013847375 -0.18192279 0.11215039 0.11131452 -490.81909 0 609800 -490.81909 -490.81909 0.011723884 0.0085795596 0.021225274 0.0053668189 -490.81909 0 609900 -490.81909 -490.81909 1.7079323e-07 2.6963703e-07 1.7965489e-07 6.3087773e-08 -490.81909 0 610000 -490.81909 -490.81909 1.4969831e-08 1.1594377e-08 3.6593318e-08 -3.2782032e-09 -490.81909 0 610057 -490.81909 -490.81909 2.0762035e-08 3.8820476e-08 1.5026547e-08 8.4390834e-09 -490.81909 0 Loop time of 19.8671 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.818969312 -490.819086779 -490.819086779 Force two-norm initial, final = 0.232317 3.38539e-11 Force max component initial, final = 0.18311 3.07597e-11 Final line search alpha, max atom move = 1 3.07597e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.531 | 18.531 | 18.531 | 0.0 | 93.28 Neigh | 0.083906 | 0.083906 | 0.083906 | 0.0 | 0.42 Comm | 0.29317 | 0.29317 | 0.29317 | 0.0 | 1.48 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.021767 | 0.021767 | 0.021767 | 0.0 | 0.11 Other | | 0.9369 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 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 : 610057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610057 -490.82408 -490.82408 -10.510251 34.546918 -15.731025 -50.346646 -490.82408 0 610100 -490.82409 -490.82409 4.0499126 1.1248116 1.9329765 9.0919498 -490.82409 0 610200 -490.8241 -490.8241 0.677107 -0.51007828 0.63225157 1.9091477 -490.8241 0 610300 -490.8241 -490.8241 0.10586401 -0.073540274 -0.52787967 0.91901199 -490.8241 0 610400 -490.8241 -490.8241 -0.0057386112 0.020388824 0.010432053 -0.04803671 -490.8241 0 610500 -490.8241 -490.8241 1.358272e-06 2.1974535e-06 -2.1086906e-06 3.9860531e-06 -490.8241 0 610600 -490.8241 -490.8241 1.2791478e-08 9.1115375e-08 1.7939879e-07 -2.3213973e-07 -490.8241 0 610663 -490.8241 -490.8241 2.0681784e-09 4.0477261e-09 -8.8086125e-10 3.0376703e-09 -490.8241 0 Loop time of 20.2734 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.824078333 -490.82409584 -490.82409584 Force two-norm initial, final = 0.0557573 8.05141e-12 Force max component initial, final = 0.0398908 3.20705e-12 Final line search alpha, max atom move = 1 3.20705e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.739 | 18.739 | 18.739 | 0.0 | 92.43 Neigh | 0.14134 | 0.14134 | 0.14134 | 0.0 | 0.70 Comm | 0.50293 | 0.50293 | 0.50293 | 0.0 | 2.48 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.01 Other | | 0.8882 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 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 : 610663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610663 -490.85595 -490.85595 -65.652195 220.49225 -93.622595 -323.82624 -490.85595 0 610700 -490.85616 -490.85616 3.7880629 9.4660532 -21.054914 22.95305 -490.85616 0 610800 -490.85617 -490.85617 0.10666929 1.0823604 -1.2689214 0.50656888 -490.85617 0 610900 -490.85617 -490.85617 -0.023846484 0.031597559 -0.0092375947 -0.093899415 -490.85617 0 611000 -490.85617 -490.85617 -0.061665397 -0.12712012 -0.14511072 0.087234647 -490.85617 0 611100 -490.85617 -490.85617 0.00023296534 -0.00074488966 0.00095130892 0.00049247676 -490.85617 0 611200 -490.85617 -490.85617 8.5426197e-08 -8.7355378e-07 8.0123089e-07 3.2860148e-07 -490.85617 0 611300 -490.85617 -490.85617 4.2959506e-09 2.595761e-09 1.3945062e-08 -3.6529712e-09 -490.85617 0 611355 -490.85617 -490.85617 4.7497831e-10 3.2731542e-10 2.6925145e-11 1.0706944e-09 -490.85617 0 Loop time of 23.229 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.85594539 -490.856172117 -490.856172117 Force two-norm initial, final = 0.33099 2.74387e-12 Force max component initial, final = 0.256573 8.48357e-13 Final line search alpha, max atom move = 1 8.48357e-13 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.265 | 21.265 | 21.265 | 0.0 | 91.54 Neigh | 0.32952 | 0.32952 | 0.32952 | 0.0 | 1.42 Comm | 0.43235 | 0.43235 | 0.43235 | 0.0 | 1.86 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.03837 | 0.03837 | 0.03837 | 0.0 | 0.17 Other | | 1.164 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611355 -490.91302 -490.91302 -119.88074 395.62063 -173.16961 -582.09325 -490.91302 0 611400 -490.91369 -490.91369 -9.1512918 -16.967656 -41.015169 30.52895 -490.91369 0 611500 -490.91372 -490.91372 0.34361559 -2.8183358 4.4946814 -0.64549884 -490.91372 0 611600 -490.91372 -490.91372 0.18837048 0.67983007 -0.19997596 0.085257328 -490.91372 0 611700 -490.91372 -490.91372 0.057384563 0.11764001 0.0025238807 0.051989803 -490.91372 0 611800 -490.91372 -490.91372 1.3357717e-05 -0.0021938275 -0.0017488043 0.003982705 -490.91372 0 611803 -490.91372 -490.91372 -0.0016384522 0.002565394 -0.0062020095 -0.0012787411 -490.91372 0 Loop time of 15.4484 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 = -490.913017726 -490.913724669 -490.913724669 Force two-norm initial, final = 0.594478 5.52857e-06 Force max component initial, final = 0.461182 4.91369e-06 Final line search alpha, max atom move = 1 4.91369e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.83 | 13.83 | 13.83 | 0.0 | 89.52 Neigh | 0.58194 | 0.58194 | 0.58194 | 0.0 | 3.77 Comm | 0.33551 | 0.33551 | 0.33551 | 0.0 | 2.17 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.01 Other | | 0.6997 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 611803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611803 -490.99244 -490.99244 -165.6189 548.48239 -243.1349 -802.20419 -490.99244 0 611900 -490.99379 -490.99379 -0.67321034 7.8631487 -7.6731805 -2.2095992 -490.99379 0 612000 -490.9938 -490.9938 0.67631517 0.24186816 1.928342 -0.14126468 -490.9938 0 612100 -490.9938 -490.9938 0.14194546 -0.086122268 0.041642047 0.47031661 -490.9938 0 612200 -490.9938 -490.9938 -0.0098823424 -0.00092748784 0.050734126 -0.079453666 -490.9938 0 612300 -490.9938 -490.9938 0.0043615536 0.0053658671 0.0019523116 0.0057664822 -490.9938 0 612400 -490.9938 -490.9938 0.00016345002 0.0001887409 0.00014523373 0.00015637542 -490.9938 0 612500 -490.9938 -490.9938 2.2938886e-06 4.2993047e-06 4.1205983e-06 -1.5382371e-06 -490.9938 0 612600 -490.9938 -490.9938 4.3991824e-08 1.2225925e-07 1.9835072e-08 -1.0118848e-08 -490.9938 0 612700 -490.9938 -490.9938 4.5746582e-08 -5.5180756e-10 5.7174353e-08 8.06172e-08 -490.9938 0 612734 -490.9938 -490.9938 -6.4117391e-09 1.8925755e-09 5.5982515e-09 -2.6726044e-08 -490.9938 0 Loop time of 31.5548 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 = -490.992443955 -490.993799589 -490.993799589 Force two-norm initial, final = 0.821332 2.27211e-11 Force max component initial, final = 0.635522 2.11747e-11 Final line search alpha, max atom move = 1 2.11747e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.762 | 28.762 | 28.762 | 0.0 | 91.15 Neigh | 0.59044 | 0.59044 | 0.59044 | 0.0 | 1.87 Comm | 0.5832 | 0.5832 | 0.5832 | 0.0 | 1.85 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.00 Modify | 0.018597 | 0.018597 | 0.018597 | 0.0 | 0.06 Other | | 1.6 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 612734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612734 -491.08973 -491.08973 -201.74115 683.84072 -311.25397 -977.8102 -491.08973 0 612800 -491.09172 -491.09172 1.2294905 11.110145 6.1053499 -13.527023 -491.09172 0 612900 -491.09176 -491.09176 -0.081220204 -4.6015976 -8.6753254 13.033262 -491.09176 0 613000 -491.09176 -491.09176 1.1115936 -0.073155195 1.6846174 1.7233186 -491.09176 0 613100 -491.09176 -491.09176 1.4841651 1.938031 1.9030711 0.61139328 -491.09176 0 613200 -491.09176 -491.09176 -0.088417049 -0.08331025 -0.073428349 -0.10851255 -491.09176 0 613300 -491.09176 -491.09176 0.00098990067 0.010391717 -0.016841327 0.0094193113 -491.09176 0 613400 -491.09176 -491.09176 0.00083602276 -0.0089347168 0.015520071 -0.0040772857 -491.09176 0 613500 -491.09176 -491.09176 -2.7356878e-06 4.8192816e-06 -4.6106621e-06 -8.4156829e-06 -491.09176 0 613542 -491.09176 -491.09176 1.6264322e-06 1.0485331e-06 7.7964811e-07 3.0511154e-06 -491.09176 0 Loop time of 27.5828 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.089727032 -491.091758831 -491.091758831 Force two-norm initial, final = 1.0101 2.63712e-09 Force max component initial, final = 0.774556 2.41715e-09 Final line search alpha, max atom move = 1 2.41715e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.103 | 25.103 | 25.103 | 0.0 | 91.01 Neigh | 0.68079 | 0.68079 | 0.68079 | 0.0 | 2.47 Comm | 0.46148 | 0.46148 | 0.46148 | 0.0 | 1.67 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.018191 | 0.018191 | 0.018191 | 0.0 | 0.07 Other | | 1.319 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613542 -491.19854 -491.19854 -228.1001 771.16744 -374.59953 -1080.8682 -491.19854 0 613600 -491.201 -491.201 76.632831 45.291619 38.296418 146.31046 -491.201 0 613700 -491.20108 -491.20108 -8.5544437 -7.6998676 -20.096651 2.1331875 -491.20108 0 613800 -491.20108 -491.20108 -0.76687292 0.072525226 -1.4979671 -0.8751769 -491.20108 0 613900 -491.20109 -491.20109 -0.11229128 0.2313676 -0.65446443 0.086222984 -491.20109 0 614000 -491.20109 -491.20109 -0.032357884 0.0077852753 -0.066545512 -0.038313416 -491.20109 0 614100 -491.20109 -491.20109 0.00035114789 7.1292149e-05 -0.00081832256 0.0018004741 -491.20109 0 614200 -491.20109 -491.20109 -2.3447192e-06 -1.9551799e-05 5.5191598e-06 6.9984814e-06 -491.20109 0 614300 -491.20109 -491.20109 -3.9427754e-07 -2.5276281e-07 -3.1894572e-07 -6.111241e-07 -491.20109 0 614400 -491.20109 -491.20109 5.4893849e-10 7.3788853e-08 -3.2176558e-09 -6.8924382e-08 -491.20109 0 614443 -491.20109 -491.20109 9.1190329e-09 2.1921806e-08 -9.4809094e-09 1.4916202e-08 -491.20109 0 Loop time of 30.7645 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.198538837 -491.201085234 -491.201085234 Force two-norm initial, final = 1.12947 2.60264e-11 Force max component initial, final = 0.856079 1.73553e-11 Final line search alpha, max atom move = 1 1.73553e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.976 | 27.976 | 27.976 | 0.0 | 90.94 Neigh | 0.81822 | 0.81822 | 0.81822 | 0.0 | 2.66 Comm | 0.47257 | 0.47257 | 0.47257 | 0.0 | 1.54 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.00 Modify | 0.022561 | 0.022561 | 0.022561 | 0.0 | 0.07 Other | | 1.475 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614443 -491.31054 -491.31054 -230.30812 825.90582 -421.94855 -1094.8816 -491.31054 0 614500 -491.31315 -491.31315 10.157966 1.6173401 17.780559 11.076 -491.31315 0 614600 -491.31324 -491.31324 -0.97035965 -1.106657 -0.85804238 -0.9463796 -491.31324 0 614700 -491.31324 -491.31324 0.13175023 0.66440948 -0.31231412 0.043155331 -491.31324 0 614800 -491.31324 -491.31324 0.0042404002 -0.0064388803 0.0166438 0.002516281 -491.31324 0 614900 -491.31324 -491.31324 5.0149573e-08 5.8167223e-07 2.2061815e-07 -6.5184165e-07 -491.31324 0 615000 -491.31324 -491.31324 3.1359126e-08 3.7581522e-08 4.6220433e-08 1.0275423e-08 -491.31324 0 615086 -491.31324 -491.31324 -5.6710167e-09 2.1279345e-09 -2.1522458e-08 2.3814733e-09 -491.31324 0 Loop time of 21.8911 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.310537633 -491.313240038 -491.313240038 Force two-norm initial, final = 1.17336 1.85753e-11 Force max component initial, final = 0.867051 1.70446e-11 Final line search alpha, max atom move = 1 1.70446e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.925 | 19.925 | 19.925 | 0.0 | 91.02 Neigh | 0.61424 | 0.61424 | 0.61424 | 0.0 | 2.81 Comm | 0.39631 | 0.39631 | 0.39631 | 0.0 | 1.81 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0015414 | 0.0015414 | 0.0015414 | 0.0 | 0.01 Other | | 0.9539 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615086 -491.4154 -491.4154 -209.4872 837.45348 -451.79996 -1014.1151 -491.4154 0 615100 -491.41733 -491.41733 79.419743 52.937964 66.771579 118.54968 -491.41733 0 615200 -491.41777 -491.41777 -5.9153625 -6.3682717 -3.2524612 -8.1253548 -491.41777 0 615300 -491.41779 -491.41779 0.29630212 0.35563118 -1.0944398 1.6277149 -491.41779 0 615400 -491.41779 -491.41779 0.076365095 0.73008139 -0.97567035 0.47468425 -491.41779 0 615500 -491.41779 -491.41779 0.72720305 1.1217778 0.067988599 0.99184277 -491.41779 0 615600 -491.41779 -491.41779 0.01143724 0.0081603059 -0.0056100701 0.031761484 -491.41779 0 615700 -491.41779 -491.41779 0.0044398336 0.004921676 0.0011783213 0.0072195034 -491.41779 0 615800 -491.41779 -491.41779 5.872602e-06 -0.0011478432 -0.00016128368 0.0013267447 -491.41779 0 615900 -491.41779 -491.41779 -1.003298e-08 -1.255454e-07 2.6411264e-08 6.90352e-08 -491.41779 0 616000 -491.41779 -491.41779 -1.9507519e-08 -6.4332859e-09 -1.9177835e-08 -3.2911437e-08 -491.41779 0 616068 -491.41779 -491.41779 -2.1041596e-09 -2.2832516e-09 -1.19935e-09 -2.8298772e-09 -491.41779 0 Loop time of 33.5277 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.415395505 -491.417790209 -491.417790209 Force two-norm initial, final = 1.13438 4.30593e-12 Force max component initial, final = 0.802974 2.24099e-12 Final line search alpha, max atom move = 1 2.24099e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.245 | 30.245 | 30.245 | 0.0 | 90.21 Neigh | 1.2629 | 1.2629 | 1.2629 | 0.0 | 3.77 Comm | 0.56723 | 0.56723 | 0.56723 | 0.0 | 1.69 Output | 0.016868 | 0.016868 | 0.016868 | 0.0 | 0.05 Modify | 0.0024292 | 0.0024292 | 0.0024292 | 0.0 | 0.01 Other | | 1.434 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616068 -491.50128 -491.50128 -175.87375 776.58846 -470.69966 -833.51004 -491.50128 0 616100 -491.50276 -491.50276 23.078977 -32.258515 40.115023 61.380423 -491.50276 0 616200 -491.50293 -491.50293 -14.285504 5.9704898 -35.726946 -13.100057 -491.50293 0 616300 -491.50295 -491.50295 -0.32459756 -0.30621696 -0.60360839 -0.063967326 -491.50295 0 616400 -491.50295 -491.50295 0.47242752 0.25073623 0.63115281 0.53539352 -491.50295 0 616500 -491.50295 -491.50295 0.0039626824 0.1282035 0.19223015 -0.3085456 -491.50295 0 616600 -491.50295 -491.50295 0.012164487 0.010374221 0.012658103 0.013461136 -491.50295 0 616700 -491.50295 -491.50295 0.00070210295 0.00073039496 0.00071755078 0.0006583631 -491.50295 0 616800 -491.50295 -491.50295 5.201465e-07 2.3122772e-06 2.4477573e-06 -3.199595e-06 -491.50295 0 616899 -491.50295 -491.50295 5.2011205e-09 1.2865641e-08 2.4360943e-09 3.0162642e-10 -491.50295 0 Loop time of 28.5934 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.501278843 -491.502947769 -491.502947769 Force two-norm initial, final = 1.00122 1.63293e-11 Force max component initial, final = 0.659887 1.01813e-11 Final line search alpha, max atom move = 1 1.01813e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.456 | 25.456 | 25.456 | 0.0 | 89.03 Neigh | 1.1085 | 1.1085 | 1.1085 | 0.0 | 3.88 Comm | 0.67919 | 0.67919 | 0.67919 | 0.0 | 2.38 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0020227 | 0.0020227 | 0.0020227 | 0.0 | 0.01 Other | | 1.347 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616899 -491.55615 -491.55615 -107.08054 661.30553 -459.92211 -522.62505 -491.55615 0 616900 -491.5563 -491.5563 113.94199 132.78635 9.3939667 199.64566 -491.5563 0 617000 -491.5569 -491.5569 -1.8994775 -9.6864951 0.88041428 3.1076484 -491.5569 0 617100 -491.5569 -491.5569 1.9007127 1.3607104 2.3122222 2.0292055 -491.5569 0 617200 -491.55691 -491.55691 -0.5655328 -0.27855584 -0.67223663 -0.74580594 -491.55691 0 617300 -491.55691 -491.55691 -0.055049672 -0.20180156 -0.38597675 0.4226293 -491.55691 0 617400 -491.55691 -491.55691 0.00056982143 -0.0014787997 0.0012227931 0.0019654709 -491.55691 0 617500 -491.55691 -491.55691 6.1525979e-08 -2.843311e-05 -6.3318911e-06 3.4949579e-05 -491.55691 0 617600 -491.55691 -491.55691 3.5398797e-07 7.7121857e-08 -2.2065929e-06 3.191435e-06 -491.55691 0 617700 -491.55691 -491.55691 -1.7574111e-09 -2.5687371e-09 -8.8790311e-10 -1.8155932e-09 -491.55691 0 617764 -491.55691 -491.55691 1.6162831e-09 2.5992265e-09 -2.0265007e-09 4.2761234e-09 -491.55691 0 Loop time of 29.1002 on 1 procs for 865 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.556154438 -491.556905169 -491.556905169 Force two-norm initial, final = 0.773823 4.73839e-12 Force max component initial, final = 0.523498 3.38529e-12 Final line search alpha, max atom move = 1 3.38529e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.789 | 26.789 | 26.789 | 0.0 | 92.06 Neigh | 0.42727 | 0.42727 | 0.42727 | 0.0 | 1.47 Comm | 0.54044 | 0.54044 | 0.54044 | 0.0 | 1.86 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.022467 | 0.022467 | 0.022467 | 0.0 | 0.08 Other | | 1.321 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 617764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617764 -491.56961 -491.56961 -26.385908 487.8766 -431.2539 -135.78042 -491.56961 0 617800 -491.56975 -491.56975 9.0578467 14.21338 8.6012497 4.3589106 -491.56975 0 617900 -491.56976 -491.56976 1.0047162 2.4950523 -2.0928851 2.6119812 -491.56976 0 618000 -491.56976 -491.56976 -0.2762922 -0.14839659 -0.20466161 -0.47581841 -491.56976 0 618100 -491.56976 -491.56976 0.0065062053 0.0032403136 0.0064138258 0.0098644765 -491.56976 0 618200 -491.56976 -491.56976 2.7067821e-06 1.179113e-05 -5.6954266e-06 2.0246432e-06 -491.56976 0 618243 -491.56976 -491.56976 -1.1248157e-07 3.2501384e-07 -8.4520154e-07 1.8274298e-07 -491.56976 0 Loop time of 16.271 on 1 procs for 479 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 = -491.569612023 -491.569756476 -491.569756476 Force two-norm initial, final = 0.528761 7.47182e-10 Force max component initial, final = 0.386185 6.69141e-10 Final line search alpha, max atom move = 1 6.69141e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.864 | 14.864 | 14.864 | 0.0 | 91.35 Neigh | 0.30859 | 0.30859 | 0.30859 | 0.0 | 1.90 Comm | 0.33087 | 0.33087 | 0.33087 | 0.0 | 2.03 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.021571 | 0.021571 | 0.021571 | 0.0 | 0.13 Other | | 0.7459 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9243 ave 9243 max 9243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618243 -491.53524 -491.53524 72.086678 263.75897 -378.99632 331.49738 -491.53524 0 618300 -491.53554 -491.53554 5.8590452 22.565951 -24.893206 19.90439 -491.53554 0 618400 -491.53555 -491.53555 -0.48475065 -0.11147756 -1.112969 -0.22980542 -491.53555 0 618500 -491.53555 -491.53555 -0.84735234 0.34058504 -0.5648245 -2.3178175 -491.53555 0 618600 -491.53555 -491.53555 -0.00010850629 0.0034780803 0.0015868357 -0.0053904349 -491.53555 0 618700 -491.53555 -491.53555 5.0441069e-06 4.7632904e-05 8.4714672e-05 -0.00011721525 -491.53555 0 618800 -491.53555 -491.53555 2.742141e-09 -1.8370878e-08 2.7032936e-08 -4.356359e-10 -491.53555 0 618816 -491.53555 -491.53555 -6.6307713e-09 -5.1245283e-11 -7.3119307e-09 -1.2529138e-08 -491.53555 0 Loop time of 19.3008 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.535242224 -491.535550171 -491.535550171 Force two-norm initial, final = 0.46034 2.30964e-11 Force max component initial, final = 0.299994 9.917e-12 Final line search alpha, max atom move = 1 9.917e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.643 | 17.643 | 17.643 | 0.0 | 91.41 Neigh | 0.43599 | 0.43599 | 0.43599 | 0.0 | 2.26 Comm | 0.37516 | 0.37516 | 0.37516 | 0.0 | 1.94 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.01 Other | | 0.8452 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618816 -491.45245 -491.45245 168.4686 15.319832 -316.9125 806.99847 -491.45245 0 618900 -491.45387 -491.45387 5.4499817 -3.194169 25.104312 -5.5601978 -491.45387 0 619000 -491.4539 -491.4539 1.5521746 0.65138571 2.7747327 1.2304055 -491.4539 0 619100 -491.4539 -491.4539 0.5216435 1.8729978 0.30867186 -0.61673919 -491.4539 0 619200 -491.4539 -491.4539 0.32745193 0.40001294 0.44341837 0.13892448 -491.4539 0 619300 -491.4539 -491.4539 -0.26180616 -0.20951178 -0.092566835 -0.48333987 -491.4539 0 619400 -491.4539 -491.4539 0.014644266 0.0066906169 0.016705026 0.020537156 -491.4539 0 619500 -491.4539 -491.4539 -0.0012050431 -0.0031544144 -0.0025118038 0.0020510889 -491.4539 0 619600 -491.4539 -491.4539 -2.2915508e-06 -2.428951e-06 -1.9070421e-06 -2.5386592e-06 -491.4539 0 619694 -491.4539 -491.4539 -2.2845131e-08 -2.3370613e-08 -1.9358972e-08 -2.5805808e-08 -491.4539 0 Loop time of 30.0086 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.45245339 -491.453896854 -491.453896854 Force two-norm initial, final = 0.721523 3.24706e-11 Force max component initial, final = 0.638805 2.04252e-11 Final line search alpha, max atom move = 1 2.04252e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.923 | 26.923 | 26.923 | 0.0 | 89.72 Neigh | 0.99632 | 0.99632 | 0.99632 | 0.0 | 3.32 Comm | 0.68696 | 0.68696 | 0.68696 | 0.0 | 2.29 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.01 Other | | 1.399 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619694 -491.32676 -491.32676 261.68934 -221.5083 -242.40076 1248.9771 -491.32676 0 619700 -491.32892 -491.32892 74.601142 106.96773 158.13068 -41.294977 -491.32892 0 619800 -491.33005 -491.33005 -2.4321866 -3.1832139 1.4538791 -5.5672248 -491.33005 0 619900 -491.33006 -491.33006 -3.0461927 -3.2712757 -1.4475005 -4.4198019 -491.33006 0 620000 -491.33006 -491.33006 0.059865019 0.10813504 0.021564635 0.049895384 -491.33006 0 620100 -491.33006 -491.33006 -9.8833443e-05 -0.00063317322 -0.00055149227 0.00088816516 -491.33006 0 620200 -491.33006 -491.33006 -1.1776164e-05 -1.5121136e-05 -3.206919e-05 1.1861833e-05 -491.33006 0 620300 -491.33006 -491.33006 -6.9320008e-09 1.9563615e-08 -3.2908737e-08 -7.4508802e-09 -491.33006 0 620334 -491.33006 -491.33006 8.4674088e-09 4.7200673e-08 -4.9419683e-09 -1.6856478e-08 -491.33006 0 Loop time of 21.9751 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.326763376 -491.330061682 -491.330061682 Force two-norm initial, final = 1.07715 4.20412e-11 Force max component initial, final = 0.988765 3.73771e-11 Final line search alpha, max atom move = 1 3.73771e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.631 | 19.631 | 19.631 | 0.0 | 89.33 Neigh | 0.85091 | 0.85091 | 0.85091 | 0.0 | 3.87 Comm | 0.39543 | 0.39543 | 0.39543 | 0.0 | 1.80 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 0.01 Other | | 1.096 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620334 -491.16836 -491.16836 337.20663 -431.41827 -169.67635 1612.7145 -491.16836 0 620400 -491.17359 -491.17359 -20.335558 -56.146729 -3.8665038 -0.9934416 -491.17359 0 620500 -491.17365 -491.17365 1.6202133 2.1375984 0.55480405 2.1682373 -491.17365 0 620600 -491.17365 -491.17365 1.5958543 1.3126168 2.9758634 0.49908267 -491.17365 0 620700 -491.17365 -491.17365 0.5152513 0.37301995 0.73863236 0.4341016 -491.17365 0 620800 -491.17365 -491.17365 0.022552747 0.045209538 0.011045978 0.011402725 -491.17365 0 620890 -491.17365 -491.17365 0.00039246127 0.00039096744 0.00037610976 0.00041030662 -491.17365 0 Loop time of 19.523 on 1 procs for 556 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 = -491.168358063 -491.17364922 -491.17364922 Force two-norm initial, final = 1.3972 5.94242e-07 Force max component initial, final = 1.27692 3.24811e-07 Final line search alpha, max atom move = 1 3.24811e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.673 | 17.673 | 17.673 | 0.0 | 90.53 Neigh | 0.74274 | 0.74274 | 0.74274 | 0.0 | 3.80 Comm | 0.29297 | 0.29297 | 0.29297 | 0.0 | 1.50 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.01 Other | | 0.8124 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620890 -490.98978 -490.98978 383.68675 -594.44995 -108.32239 1853.8326 -490.98978 0 620900 -490.99508 -490.99508 91.394287 123.73524 39.341185 111.10644 -490.99508 0 621000 -490.99657 -490.99657 6.9097542 31.920892 -4.2794804 -6.9121494 -490.99657 0 621100 -490.99658 -490.99658 -0.015142818 1.9331101 -1.1846923 -0.79384624 -490.99658 0 621200 -490.99658 -490.99658 0.49477064 0.3503637 0.87426922 0.25967902 -490.99658 0 621300 -490.99658 -490.99658 0.051781261 -0.089548217 0.16519533 0.079696673 -490.99658 0 621400 -490.99658 -490.99658 0.026247835 -0.054782993 0.029974266 0.10355223 -490.99658 0 621500 -490.99658 -490.99658 0.002216274 -0.00016481871 0.0065778941 0.0002357466 -490.99658 0 621600 -490.99658 -490.99658 -1.9401029e-05 0.010951451 -0.011544516 0.00053486149 -490.99658 0 621700 -490.99658 -490.99658 5.9015657e-08 -7.6660431e-07 8.2013439e-07 1.2351689e-07 -490.99658 0 621796 -490.99658 -490.99658 -2.5678554e-09 -4.0932083e-10 1.6840621e-10 -7.4626517e-09 -490.99658 0 Loop time of 30.6944 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 = -490.989781304 -490.996578445 -490.996578445 Force two-norm initial, final = 1.6211 1.13583e-11 Force max component initial, final = 1.46813 5.90879e-12 Final line search alpha, max atom move = 1 5.90879e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.914 | 27.914 | 27.914 | 0.0 | 90.94 Neigh | 0.65214 | 0.65214 | 0.65214 | 0.0 | 2.12 Comm | 0.69889 | 0.69889 | 0.69889 | 0.0 | 2.28 Output | 0.033147 | 0.033147 | 0.033147 | 0.0 | 0.11 Modify | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.01 Other | | 1.394 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621796 -490.80346 -490.80346 408.94471 -694.56624 -58.202115 1979.6025 -490.80346 0 621800 -490.80834 -490.80834 440.57 845.04897 -54.716566 531.37758 -490.80834 0 621900 -490.81091 -490.81091 -18.930069 -16.842819 6.5938813 -46.54127 -490.81091 0 622000 -490.81096 -490.81096 0.50000701 0.14656889 -2.0124324 3.3658846 -490.81096 0 622100 -490.81096 -490.81096 -0.84614467 0.72405922 -0.80324961 -2.4592436 -490.81096 0 622200 -490.81096 -490.81096 -0.051186154 -0.035820469 -0.024494817 -0.093243177 -490.81096 0 622300 -490.81096 -490.81096 3.2414263e-06 2.6376013e-06 3.060118e-06 4.0265597e-06 -490.81096 0 622400 -490.81096 -490.81096 -2.2554861e-07 -2.8872424e-07 -2.414139e-07 -1.465077e-07 -490.81096 0 622416 -490.81096 -490.81096 3.5920002e-09 -1.6178524e-08 1.0248648e-07 -7.5531955e-08 -490.81096 0 Loop time of 21.3081 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.803457366 -490.810956457 -490.810956457 Force two-norm initial, final = 1.74217 1.06234e-10 Force max component initial, final = 1.5681 8.11975e-11 Final line search alpha, max atom move = 1 8.11975e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.093 | 19.093 | 19.093 | 0.0 | 89.60 Neigh | 0.64434 | 0.64434 | 0.64434 | 0.0 | 3.02 Comm | 0.59205 | 0.59205 | 0.59205 | 0.0 | 2.78 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.9769 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622416 -490.74504 -490.74504 142.57894 -6.1488086 -252.00787 685.89349 -490.74504 0 622500 -490.74594 -490.74594 22.950955 47.569028 19.018319 2.2655184 -490.74594 0 622600 -490.74595 -490.74595 0.18921086 -0.26475308 1.3871624 -0.55477676 -490.74595 0 622700 -490.74595 -490.74595 0.3502195 0.63705027 0.65118662 -0.2375784 -490.74595 0 622800 -490.74595 -490.74595 -0.069044119 -0.13583699 -0.016366422 -0.054928942 -490.74595 0 622900 -490.74595 -490.74595 -7.2391632e-05 -8.3344022e-05 -8.2510105e-05 -5.132077e-05 -490.74595 0 623000 -490.74595 -490.74595 -1.1802769e-06 7.6707457e-06 -6.2232844e-06 -4.988292e-06 -490.74595 0 623100 -490.74595 -490.74595 -6.16485e-09 -2.3404946e-08 -2.7013128e-09 7.6117086e-09 -490.74595 0 623200 -490.74595 -490.74595 6.1512617e-09 -1.1148779e-09 1.2284329e-08 7.2843343e-09 -490.74595 0 623229 -490.74595 -490.74595 2.1679813e-08 1.4833263e-08 3.2500116e-08 1.770606e-08 -490.74595 0 Loop time of 27.5768 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.745044121 -490.745945896 -490.745945896 Force two-norm initial, final = 0.605919 3.1915e-11 Force max component initial, final = 0.543456 2.57551e-11 Final line search alpha, max atom move = 1 2.57551e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.834 | 24.834 | 24.834 | 0.0 | 90.05 Neigh | 0.729 | 0.729 | 0.729 | 0.0 | 2.64 Comm | 0.59122 | 0.59122 | 0.59122 | 0.0 | 2.14 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.03863 | 0.03863 | 0.03863 | 0.0 | 0.14 Other | | 1.384 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623229 -490.5478 -490.5478 424.22514 -730.46246 -67.942174 2071.0801 -490.5478 0 623300 -490.55561 -490.55561 -31.896468 -15.545149 -44.464334 -35.679921 -490.55561 0 623400 -490.55569 -490.55569 -0.37228505 3.7653182 -0.085860665 -4.7963127 -490.55569 0 623500 -490.55569 -490.55569 -0.43122816 -1.8162538 1.5592284 -1.036659 -490.55569 0 623600 -490.55569 -490.55569 -0.23143089 -0.21484938 -0.61411073 0.13466745 -490.55569 0 623700 -490.55569 -490.55569 0.02470674 0.03684086 0.085774194 -0.048494834 -490.55569 0 623800 -490.55569 -490.55569 0.00011010425 0.00011294187 0.00016061147 5.6759406e-05 -490.55569 0 623900 -490.55569 -490.55569 5.709714e-07 6.5340123e-07 6.7970526e-07 3.7980771e-07 -490.55569 0 624000 -490.55569 -490.55569 5.8959222e-08 7.054527e-08 6.2542302e-08 4.3790095e-08 -490.55569 0 624100 -490.55569 -490.55569 1.3394681e-08 -1.9980382e-08 1.7332511e-09 5.8431172e-08 -490.55569 0 624200 -490.55569 -490.55569 -3.6505389e-08 -2.8429265e-08 -7.1932912e-08 -9.1539881e-09 -490.55569 0 624213 -490.55569 -490.55569 -1.9812747e-08 -7.3442902e-09 -2.3355428e-08 -2.8738524e-08 -490.55569 0 Loop time of 33.524 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 = -490.547801584 -490.555694887 -490.555694887 Force two-norm initial, final = 1.82229 3.10165e-11 Force max component initial, final = 1.64114 2.27686e-11 Final line search alpha, max atom move = 1 2.27686e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.567 | 30.567 | 30.567 | 0.0 | 91.18 Neigh | 0.8854 | 0.8854 | 0.8854 | 0.0 | 2.64 Comm | 0.58771 | 0.58771 | 0.58771 | 0.0 | 1.75 Output | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.00 Modify | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.01 Other | | 1.481 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 73 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 : 624213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624213 -490.37191 -490.37191 400.49059 -716.90599 -32.367854 1950.7456 -490.37191 0 624300 -490.37869 -490.37869 -55.20053 -100.61583 5.4185498 -70.404305 -490.37869 0 624400 -490.37875 -490.37875 0.98083198 -6.0816077 4.6777534 4.3463503 -490.37875 0 624500 -490.37876 -490.37876 0.53136304 -0.5946464 0.26469739 1.9240381 -490.37876 0 624600 -490.37876 -490.37876 0.28441308 0.20310003 0.32909154 0.32104769 -490.37876 0 624700 -490.37876 -490.37876 0.0050428618 0.004008464 0.0051580885 0.0059620329 -490.37876 0 624800 -490.37876 -490.37876 2.4758894e-06 -1.1507013e-05 6.6012856e-06 1.2333396e-05 -490.37876 0 624826 -490.37876 -490.37876 5.6337431e-07 2.2147193e-07 -8.0248695e-07 2.2711379e-06 -490.37876 0 Loop time of 21.0659 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 = -490.371911775 -490.378755899 -490.378755899 Force two-norm initial, final = 1.72222 2.07743e-09 Force max component initial, final = 1.54622 1.7999e-09 Final line search alpha, max atom move = 1 1.7999e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.069 | 19.069 | 19.069 | 0.0 | 90.52 Neigh | 0.59196 | 0.59196 | 0.59196 | 0.0 | 2.81 Comm | 0.36676 | 0.36676 | 0.36676 | 0.0 | 1.74 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.01 Other | | 1.036 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624826 -490.21628 -490.21628 358.43659 -663.62337 -10.139134 1749.0723 -490.21628 0 624900 -490.22158 -490.22158 -36.837983 -50.474712 -27.792446 -32.246792 -490.22158 0 625000 -490.22168 -490.22168 2.5821719 1.7072664 6.6354358 -0.59618647 -490.22168 0 625100 -490.22168 -490.22168 0.1872343 0.39294992 0.029969909 0.13878308 -490.22168 0 625200 -490.22168 -490.22168 -0.045920293 -0.22591669 -0.2825357 0.37069151 -490.22168 0 625300 -490.22168 -490.22168 -0.049437424 0.0081450313 -0.04081782 -0.11563948 -490.22168 0 625400 -490.22168 -490.22168 -0.00019155655 0.00012165032 -0.00033657938 -0.00035974059 -490.22168 0 625500 -490.22168 -490.22168 -5.2308477e-05 -0.00011261981 -5.902553e-05 1.4719909e-05 -490.22168 0 625600 -490.22168 -490.22168 2.3788293e-07 1.8597684e-07 2.8711315e-07 2.4055879e-07 -490.22168 0 625700 -490.22168 -490.22168 -1.7781463e-08 -1.4230808e-08 -9.7117296e-08 5.8003716e-08 -490.22168 0 625782 -490.22168 -490.22168 -9.4745555e-09 -1.4868025e-09 -2.5613331e-08 -1.3235327e-09 -490.22168 0 Loop time of 32.9645 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.216278745 -490.221683372 -490.221683372 Force two-norm initial, final = 1.54874 2.18433e-11 Force max component initial, final = 1.38674 2.03108e-11 Final line search alpha, max atom move = 1 2.03108e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.726 | 29.726 | 29.726 | 0.0 | 90.17 Neigh | 1.0711 | 1.0711 | 1.0711 | 0.0 | 3.25 Comm | 0.4977 | 0.4977 | 0.4977 | 0.0 | 1.51 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.022689 | 0.022689 | 0.022689 | 0.0 | 0.07 Other | | 1.647 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625782 -490.08545 -490.08545 298.52123 -578.23219 -3.8542292 1477.6501 -490.08545 0 625800 -490.08878 -490.08878 -23.047972 -27.69903 -40.229608 -1.2152791 -490.08878 0 625900 -490.08929 -490.08929 7.9931023 -1.1165726 2.5915525 22.504327 -490.08929 0 626000 -490.08929 -490.08929 0.18940068 0.95168007 -0.50365879 0.12018076 -490.08929 0 626100 -490.08929 -490.08929 -0.032249244 -0.16574394 -0.069535436 0.13853164 -490.08929 0 626200 -490.08929 -490.08929 -1.9195291e-05 -0.00024243145 0.00065043634 -0.00046559076 -490.08929 0 626232 -490.08929 -490.08929 -0.00072456128 -0.0015792831 -0.0014439877 0.00084958694 -490.08929 0 Loop time of 15.7396 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.085451393 -490.089289004 -490.089289004 Force two-norm initial, final = 1.31312 1.86129e-06 Force max component initial, final = 1.17184 1.25291e-06 Final line search alpha, max atom move = 1 1.25291e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.017 | 14.017 | 14.017 | 0.0 | 89.06 Neigh | 0.69806 | 0.69806 | 0.69806 | 0.0 | 4.44 Comm | 0.32517 | 0.32517 | 0.32517 | 0.0 | 2.07 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.01 Other | | 0.6979 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71042 ave 71042 max 71042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71042 Ave neighs/atom = 612.431 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 : 626232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626232 -489.98258 -489.98258 238.44346 -461.69127 3.3846949 1173.637 -489.98258 0 626300 -489.98493 -489.98493 8.6536868 -3.1262052 8.3484142 20.738851 -489.98493 0 626400 -489.98497 -489.98497 -0.10525657 2.8119819 -0.8066492 -2.3211024 -489.98497 0 626500 -489.98497 -489.98497 -0.62291068 0.53430846 -1.4849852 -0.91805527 -489.98497 0 626600 -489.98497 -489.98497 0.19120193 0.034337637 0.44260157 0.096666582 -489.98497 0 626700 -489.98497 -489.98497 0.0042713713 -0.0024626714 -0.0039078017 0.019184587 -489.98497 0 626800 -489.98497 -489.98497 -0.0043371434 0.0094745738 -0.013548309 -0.0089376947 -489.98497 0 626900 -489.98497 -489.98497 -2.080305e-05 -4.2429475e-05 -1.4548374e-05 -5.4312999e-06 -489.98497 0 627000 -489.98497 -489.98497 -1.8383951e-08 -3.1102742e-09 -3.7689775e-07 3.2485617e-07 -489.98497 0 627081 -489.98497 -489.98497 -1.3385787e-08 -2.3562839e-08 -5.3980528e-09 -1.1196469e-08 -489.98497 0 Loop time of 29.2756 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.982578395 -489.9849709 -489.9849709 Force two-norm initial, final = 1.04312 2.33823e-11 Force max component initial, final = 0.93094 1.86958e-11 Final line search alpha, max atom move = 1 1.86958e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.225 | 26.225 | 26.225 | 0.0 | 89.58 Neigh | 1.0883 | 1.0883 | 1.0883 | 0.0 | 3.72 Comm | 0.57445 | 0.57445 | 0.57445 | 0.0 | 1.96 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0019763 | 0.0019763 | 0.0019763 | 0.0 | 0.01 Other | | 1.385 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 612.224 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627081 -489.90974 -489.90974 168.10675 -331.89794 4.5176749 831.70052 -489.90974 0 627100 -489.91081 -489.91081 13.11788 51.355106 3.1545784 -15.156045 -489.91081 0 627200 -489.91095 -489.91095 -0.88665751 -3.079467 -0.54816382 0.96765828 -489.91095 0 627300 -489.91095 -489.91095 -0.22544347 0.031116785 -0.72049897 0.013051789 -489.91095 0 627400 -489.91095 -489.91095 -0.021202725 -0.04434916 -0.0074535769 -0.011805438 -489.91095 0 627500 -489.91095 -489.91095 -4.150843e-08 -8.6402517e-06 -9.7746738e-06 1.82904e-05 -489.91095 0 627600 -489.91095 -489.91095 -5.2955574e-09 -9.0659628e-09 -2.4356544e-09 -4.385055e-09 -489.91095 0 627654 -489.91095 -489.91095 -1.3531631e-08 -1.667668e-08 -9.0234095e-09 -1.4894804e-08 -489.91095 0 Loop time of 19.4976 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.909740735 -489.910950615 -489.910950615 Force two-norm initial, final = 0.740696 1.95049e-11 Force max component initial, final = 0.659826 1.32332e-11 Final line search alpha, max atom move = 1 1.32332e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.738 | 17.738 | 17.738 | 0.0 | 90.98 Neigh | 0.52915 | 0.52915 | 0.52915 | 0.0 | 2.71 Comm | 0.43717 | 0.43717 | 0.43717 | 0.0 | 2.24 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.01 Other | | 0.7911 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 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 : 627654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627654 -489.86824 -489.86824 95.984696 -189.5439 3.1618064 474.33619 -489.86824 0 627700 -489.86863 -489.86863 4.3289109 5.105319 3.7525573 4.1288565 -489.86863 0 627800 -489.86864 -489.86864 0.6152234 -1.0351866 3.4385197 -0.5576629 -489.86864 0 627900 -489.86864 -489.86864 0.39531039 0.56705122 0.71437673 -0.095496794 -489.86864 0 628000 -489.86864 -489.86864 0.068881743 0.11840164 0.032626461 0.055617125 -489.86864 0 628100 -489.86864 -489.86864 -1.8957217e-05 -9.8922724e-06 -1.3436084e-05 -3.3543296e-05 -489.86864 0 628200 -489.86864 -489.86864 3.0097548e-08 3.7041441e-08 1.1896233e-08 4.135497e-08 -489.86864 0 628211 -489.86864 -489.86864 7.2537983e-09 -1.910329e-08 2.6600472e-08 1.4264212e-08 -489.86864 0 Loop time of 18.8771 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.868237231 -489.868644251 -489.868644251 Force two-norm initial, final = 0.423026 3.17508e-11 Force max component initial, final = 0.376359 2.1107e-11 Final line search alpha, max atom move = 1 2.1107e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.071 | 17.071 | 17.071 | 0.0 | 90.43 Neigh | 0.38729 | 0.38729 | 0.38729 | 0.0 | 2.05 Comm | 0.30364 | 0.30364 | 0.30364 | 0.0 | 1.61 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.12 Other | | 1.093 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 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 : 628211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628211 -489.8587 -489.8587 22.817323 -43.037278 0.019871203 111.46938 -489.8587 0 628300 -489.85874 -489.85874 0.072329485 -0.67186449 -0.13061085 1.0194638 -489.85874 0 628400 -489.85874 -489.85874 -0.1502064 -0.3122953 -0.049920389 -0.088403517 -489.85874 0 628500 -489.85874 -489.85874 -0.058000609 0.023744167 -0.13719924 -0.060546756 -489.85874 0 628600 -489.85874 -489.85874 -0.00099917995 -0.011502229 -0.008340806 0.016845495 -489.85874 0 628700 -489.85874 -489.85874 -2.4467485e-06 -4.4829245e-06 -4.9815633e-06 2.1242424e-06 -489.85874 0 628800 -489.85874 -489.85874 -2.215484e-07 -3.8075073e-07 -3.673751e-07 8.3480643e-08 -489.85874 0 628900 -489.85874 -489.85874 2.6972995e-08 2.3352654e-08 2.2081301e-08 3.548503e-08 -489.85874 0 628937 -489.85874 -489.85874 9.9422946e-10 7.7027476e-10 2.4272536e-09 -2.1483995e-10 -489.85874 0 Loop time of 24.2088 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 = energy tolerance Energy initial, next-to-last, final = -489.858702575 -489.85874212 -489.85874212 Force two-norm initial, final = 0.102004 4.73465e-12 Force max component initial, final = 0.088451 1.92605e-12 Final line search alpha, max atom move = 1 1.92605e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.423 | 22.423 | 22.423 | 0.0 | 92.62 Neigh | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.63 Comm | 0.36775 | 0.36775 | 0.36775 | 0.0 | 1.52 Output | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.09 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.01 Other | | 1.242 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70990 ave 70990 max 70990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70990 Ave neighs/atom = 611.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628937 -489.88128 -489.88128 -49.959476 102.20164 -2.8057385 -249.27432 -489.88128 0 629000 -489.8814 -489.8814 2.198261 10.5835 -2.5790671 -1.4096495 -489.8814 0 629100 -489.88141 -489.88141 -0.9078839 -1.3714139 -1.64465 0.2924122 -489.88141 0 629200 -489.88141 -489.88141 -0.27116649 -0.88119382 -0.33214667 0.39984104 -489.88141 0 629300 -489.88141 -489.88141 -0.020026983 -0.24587224 -0.34499479 0.53078608 -489.88141 0 629364 -489.88141 -489.88141 0.022605744 -0.0022846741 -0.024686456 0.094788363 -489.88141 0 Loop time of 14.6017 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 = -489.881278859 -489.881406253 -489.881406253 Force two-norm initial, final = 0.224138 0.000111032 Force max component initial, final = 0.197803 7.52169e-05 Final line search alpha, max atom move = 1 7.52169e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.04 | 13.04 | 13.04 | 0.0 | 89.31 Neigh | 0.50962 | 0.50962 | 0.50962 | 0.0 | 3.49 Comm | 0.34782 | 0.34782 | 0.34782 | 0.0 | 2.38 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.01 Other | | 0.7028 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71002 ave 71002 max 71002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71002 Ave neighs/atom = 612.086 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 : 629364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629364 -489.93562 -489.93562 -121.40169 246.72503 -6.8547886 -604.07532 -489.93562 0 629400 -489.93622 -489.93622 -21.318839 -37.847139 5.9217685 -32.031147 -489.93622 0 629500 -489.93628 -489.93628 -0.37061024 -2.0120406 6.0992273 -5.1990175 -489.93628 0 629600 -489.93628 -489.93628 0.30346304 1.041012 -0.60913981 0.4785169 -489.93628 0 629700 -489.93628 -489.93628 0.020025164 -0.010555031 0.047842574 0.02278795 -489.93628 0 629800 -489.93628 -489.93628 0.00025338482 0.00017144292 0.00044087872 0.00014783284 -489.93628 0 629900 -489.93628 -489.93628 4.6294625e-08 5.7500871e-07 -1.5567904e-07 -2.804458e-07 -489.93628 0 629974 -489.93628 -489.93628 -1.4274828e-07 -1.3052297e-07 -1.2910215e-07 -1.6861973e-07 -489.93628 0 Loop time of 20.8186 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 = -489.935620439 -489.93628185 -489.93628185 Force two-norm initial, final = 0.539646 2.1064e-10 Force max component initial, final = 0.479324 1.33802e-10 Final line search alpha, max atom move = 1 1.33802e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 90.12 Neigh | 0.56999 | 0.56999 | 0.56999 | 0.0 | 2.74 Comm | 0.3604 | 0.3604 | 0.3604 | 0.0 | 1.73 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.01 Other | | 1.125 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 612.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629974 -490.0208 -490.0208 -188.88773 374.2578 -5.4471858 -935.47381 -490.0208 0 630000 -490.02218 -490.02218 21.314226 70.845127 -58.760991 51.85854 -490.02218 0 630100 -490.02237 -490.02237 -26.737607 -20.089475 -43.801239 -16.322106 -490.02237 0 630200 -490.02239 -490.02239 1.3662364 2.8799746 3.4964197 -2.277685 -490.02239 0 630300 -490.02239 -490.02239 -1.8679629 -4.9928473 -2.4594116 1.8483703 -490.02239 0 630400 -490.02239 -490.02239 0.70077497 -0.13829201 1.0412745 1.1993424 -490.02239 0 630500 -490.02239 -490.02239 0.032138094 0.10626413 -0.018426864 0.0085770182 -490.02239 0 630600 -490.02239 -490.02239 0.0028162535 0.015472497 0.0035172021 -0.010540938 -490.02239 0 630700 -490.02239 -490.02239 0.00071202726 -0.0011869954 0.0019141607 0.0014089165 -490.02239 0 630774 -490.02239 -490.02239 -1.805231e-07 2.4570133e-07 -5.7678439e-07 -2.1048624e-07 -490.02239 0 Loop time of 28.1519 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.020795495 -490.022386612 -490.022386612 Force two-norm initial, final = 0.833199 1.69101e-09 Force max component initial, final = 0.742215 4.57583e-10 Final line search alpha, max atom move = 1 4.57583e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.43 | 24.43 | 24.43 | 0.0 | 86.78 Neigh | 1.6713 | 1.6713 | 1.6713 | 0.0 | 5.94 Comm | 0.76801 | 0.76801 | 0.76801 | 0.0 | 2.73 Output | 0.020884 | 0.020884 | 0.020884 | 0.0 | 0.07 Modify | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 0.01 Other | | 1.26 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 140 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630774 -490.13522 -490.13522 -251.83689 488.2801 -3.4459277 -1240.3448 -490.13522 0 630800 -490.13769 -490.13769 -29.652841 34.528691 -120.30387 -3.1833396 -490.13769 0 630900 -490.13804 -490.13804 -4.0942713 -5.7877828 -8.2098484 1.7148172 -490.13804 0 631000 -490.13805 -490.13805 -1.6944208 -0.73597081 -0.86778683 -3.4795049 -490.13805 0 631100 -490.13805 -490.13805 -2.5581941 -1.4140982 -2.771472 -3.489012 -490.13805 0 631200 -490.13805 -490.13805 0.4495216 1.6179916 -0.58178635 0.31235954 -490.13805 0 631300 -490.13805 -490.13805 0.20597382 0.58141392 0.052937792 -0.016430256 -490.13805 0 631400 -490.13805 -490.13805 0.093781785 0.00019066627 0.19479912 0.08635557 -490.13805 0 631500 -490.13805 -490.13805 0.029724868 0.079864235 -0.046951738 0.056262107 -490.13805 0 631600 -490.13805 -490.13805 -0.00047437337 -0.00042683392 -0.00049317139 -0.00050311481 -490.13805 0 631700 -490.13805 -490.13805 2.2385051e-07 5.1818577e-07 -3.9164832e-07 5.4501407e-07 -490.13805 0 631800 -490.13805 -490.13805 3.4198076e-08 2.9300775e-08 5.2507746e-08 2.0785707e-08 -490.13805 0 631885 -490.13805 -490.13805 -1.409252e-09 -2.484276e-09 -4.6593343e-09 2.9158542e-09 -490.13805 0 Loop time of 37.94 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 = -490.135215553 -490.138049506 -490.138049506 Force two-norm initial, final = 1.10251 5.59929e-12 Force max component initial, final = 0.983963 3.69577e-12 Final line search alpha, max atom move = 1 3.69577e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.258 | 34.258 | 34.258 | 0.0 | 90.30 Neigh | 1.0675 | 1.0675 | 1.0675 | 0.0 | 2.81 Comm | 0.70764 | 0.70764 | 0.70764 | 0.0 | 1.87 Output | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.00 Modify | 0.023085 | 0.023085 | 0.023085 | 0.0 | 0.06 Other | | 1.883 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631885 -490.27631 -490.27631 -306.39012 582.91165 7.4632978 -1509.5453 -490.27631 0 631900 -490.27968 -490.27968 -8.5845916 -204.41373 70.837283 107.82267 -490.27968 0 632000 -490.28055 -490.28055 8.8414742 6.0601694 2.4117146 18.052538 -490.28055 0 632100 -490.28058 -490.28058 -3.1239018 -1.9004415 -7.6002279 0.12896393 -490.28058 0 632200 -490.28058 -490.28058 -3.2335437 -3.2897297 -6.6583173 0.24741579 -490.28058 0 632300 -490.28058 -490.28058 -0.28812324 -0.69390202 -0.33583287 0.16536516 -490.28058 0 632400 -490.28058 -490.28058 -0.24670817 -0.33583581 -0.27737969 -0.12690902 -490.28058 0 632500 -490.28058 -490.28058 0.026126726 -0.050490964 0.064558902 0.064312239 -490.28058 0 632600 -490.28058 -490.28058 -0.0003214905 -0.0041360373 -0.00402077 0.0071923358 -490.28058 0 632700 -490.28058 -490.28058 8.0963174e-06 6.2265326e-05 -3.0162504e-06 -3.4960123e-05 -490.28058 0 632762 -490.28058 -490.28058 3.5427874e-08 8.844139e-08 6.4152316e-08 -4.6310084e-08 -490.28058 0 Loop time of 30.3925 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.276313472 -490.280582119 -490.280582119 Force two-norm initial, final = 1.33875 1.67824e-10 Force max component initial, final = 1.19729 7.01186e-11 Final line search alpha, max atom move = 1 7.01186e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.16 | 27.16 | 27.16 | 0.0 | 89.36 Neigh | 1.0373 | 1.0373 | 1.0373 | 0.0 | 3.41 Comm | 0.69841 | 0.69841 | 0.69841 | 0.0 | 2.30 Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.00 Modify | 0.0021346 | 0.0021346 | 0.0021346 | 0.0 | 0.01 Other | | 1.494 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632762 -490.44038 -490.44038 -352.77537 647.90654 20.25794 -1726.4906 -490.44038 0 632800 -490.44559 -490.44559 -36.218102 63.297406 -62.259251 -109.69246 -490.44559 0 632900 -490.44609 -490.44609 -9.1871191 10.958793 -36.555165 -1.964985 -490.44609 0 633000 -490.4461 -490.4461 -0.7026289 -1.8708966 0.40273283 -0.63972291 -490.4461 0 633100 -490.4461 -490.4461 -0.33802842 -0.98249061 0.43437492 -0.46596958 -490.4461 0 633200 -490.4461 -490.4461 0.0081921083 0.00049097031 0.012713414 0.01137194 -490.4461 0 633208 -490.4461 -490.4461 0.068337992 0.13048668 -0.013698195 0.088225489 -490.4461 0 Loop time of 15.8152 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.440381625 -490.446096126 -490.446096126 Force two-norm initial, final = 1.52662 0.000127507 Force max component initial, final = 1.36905 0.000103423 Final line search alpha, max atom move = 1 0.000103423 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.843 | 13.843 | 13.843 | 0.0 | 87.53 Neigh | 0.95872 | 0.95872 | 0.95872 | 0.0 | 6.06 Comm | 0.29884 | 0.29884 | 0.29884 | 0.0 | 1.89 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.01 Other | | 0.7133 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71130 ave 71130 max 71130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71130 Ave neighs/atom = 613.19 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633208 -490.62223 -490.62223 -387.77804 673.4609 45.048717 -1881.8437 -490.62223 0 633300 -490.62902 -490.62902 24.702512 109.03281 -112.91849 77.99321 -490.62902 0 633400 -490.62918 -490.62918 6.7981576 14.256753 -13.302957 19.440677 -490.62918 0 633500 -490.62918 -490.62918 0.93686102 -0.92150215 0.28328992 3.4487953 -490.62918 0 633600 -490.62918 -490.62918 0.083955472 -0.074099791 -0.094672224 0.42063843 -490.62918 0 633700 -490.62918 -490.62918 0.01411742 0.052977865 0.015846937 -0.026472541 -490.62918 0 633800 -490.62918 -490.62918 0.00093348959 0.0029547787 0.0016953366 -0.0018496466 -490.62918 0 633900 -490.62918 -490.62918 4.0300905e-05 9.2809171e-05 8.9502888e-05 -6.1409346e-05 -490.62918 0 634000 -490.62918 -490.62918 4.1611423e-08 1.1131821e-07 -2.5774409e-08 3.9290472e-08 -490.62918 0 634019 -490.62918 -490.62918 -6.6267597e-09 -1.8018169e-08 -3.6359087e-09 1.7737985e-09 -490.62918 0 Loop time of 28.1968 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.622228449 -490.629179251 -490.629179251 Force two-norm initial, final = 1.65625 1.64629e-11 Force max component initial, final = 1.49186 1.42768e-11 Final line search alpha, max atom move = 1 1.42768e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.014 | 25.014 | 25.014 | 0.0 | 88.71 Neigh | 1.2856 | 1.2856 | 1.2856 | 0.0 | 4.56 Comm | 0.78022 | 0.78022 | 0.78022 | 0.0 | 2.77 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0019786 | 0.0019786 | 0.0019786 | 0.0 | 0.01 Other | | 1.115 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634019 -490.81483 -490.81483 -403.02081 663.9974 79.160888 -1952.2207 -490.81483 0 634100 -490.82235 -490.82235 16.212606 4.319119 20.166747 24.15195 -490.82235 0 634200 -490.82254 -490.82254 0.15461544 -3.9019613 -0.74763654 5.1134441 -490.82254 0 634300 -490.82254 -490.82254 -0.96213495 -0.37171649 -0.10333785 -2.4113505 -490.82254 0 634400 -490.82254 -490.82254 -0.063978404 -0.071854939 -0.085255131 -0.034825142 -490.82254 0 634500 -490.82254 -490.82254 0.0011185942 5.4823057e-05 0.0014449981 0.0018559614 -490.82254 0 634600 -490.82254 -490.82254 0.00023058846 0.00031646459 0.00029260089 8.26999e-05 -490.82254 0 634673 -490.82254 -490.82254 5.9949178e-07 -1.5168961e-06 4.7747566e-06 -1.4593852e-06 -490.82254 0 Loop time of 23.0334 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 = -490.814833726 -490.822538408 -490.822538408 Force two-norm initial, final = 1.71141 6.15146e-09 Force max component initial, final = 1.54722 3.78341e-09 Final line search alpha, max atom move = 1 3.78341e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.99 | 19.99 | 19.99 | 0.0 | 86.79 Neigh | 1.279 | 1.279 | 1.279 | 0.0 | 5.55 Comm | 0.48208 | 0.48208 | 0.48208 | 0.0 | 2.09 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0015545 | 0.0015545 | 0.0015545 | 0.0 | 0.01 Other | | 1.281 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 102 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 : 634673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634673 -491.00907 -491.00907 -399.11267 608.37331 122.06647 -1927.7778 -491.00907 0 634700 -491.01577 -491.01577 201.43349 419.49917 -83.311786 268.11309 -491.01577 0 634800 -491.01676 -491.01676 18.600318 27.52044 6.9669947 21.31352 -491.01676 0 634900 -491.0168 -491.0168 0.21155328 -3.6473432 2.5010004 1.7810026 -491.0168 0 635000 -491.01681 -491.01681 0.062185705 0.25321351 0.6581571 -0.7248135 -491.01681 0 635100 -491.01681 -491.01681 -0.056301269 -0.024972476 -0.22914646 0.08521513 -491.01681 0 635200 -491.01681 -491.01681 -0.0028927291 -0.0051360762 0.0078350789 -0.01137719 -491.01681 0 635300 -491.01681 -491.01681 -0.0001332535 -0.00014388475 -0.00016890971 -8.6966047e-05 -491.01681 0 635400 -491.01681 -491.01681 -2.5711054e-05 1.1016238e-05 2.0137746e-05 -0.00010828715 -491.01681 0 635500 -491.01681 -491.01681 -2.1271451e-08 -9.7836709e-09 -9.2021578e-08 3.7990897e-08 -491.01681 0 635600 -491.01681 -491.01681 -1.9371362e-09 -3.8223582e-09 -3.2187528e-09 1.2297023e-09 -491.01681 0 635664 -491.01681 -491.01681 -4.6871989e-09 -4.2196034e-09 -6.6498921e-09 -3.1921012e-09 -491.01681 0 Loop time of 34.2769 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.009065463 -491.016806184 -491.016806184 Force two-norm initial, final = 1.68177 7.24367e-12 Force max component initial, final = 1.52742 5.26771e-12 Final line search alpha, max atom move = 1 5.26771e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.577 | 30.577 | 30.577 | 0.0 | 89.20 Neigh | 1.434 | 1.434 | 1.434 | 0.0 | 4.18 Comm | 0.69816 | 0.69816 | 0.69816 | 0.0 | 2.04 Output | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.00 Modify | 0.022873 | 0.022873 | 0.022873 | 0.0 | 0.07 Other | | 1.545 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 110 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635664 -491.19386 -491.19386 -376.12641 497.15209 180.20578 -1805.7371 -491.19386 0 635700 -491.20039 -491.20039 -31.712446 -91.607352 129.61578 -133.14577 -491.20039 0 635800 -491.20079 -491.20079 6.2352849 -14.845908 -15.822371 49.374134 -491.20079 0 635900 -491.2008 -491.2008 -6.0270466 -9.9078979 -4.1769867 -3.9962552 -491.2008 0 636000 -491.2008 -491.2008 -1.2402062 -1.1695747 -0.087747249 -2.4632966 -491.2008 0 636100 -491.2008 -491.2008 0.14046297 0.26464234 -0.017430977 0.17417756 -491.2008 0 636200 -491.2008 -491.2008 -0.00019657143 -0.0010016692 0.00030829164 0.00010366328 -491.2008 0 636300 -491.2008 -491.2008 -2.8898414e-07 2.3354938e-06 -1.6398001e-06 -1.5626462e-06 -491.2008 0 636400 -491.2008 -491.2008 3.2192128e-09 4.321941e-08 -2.0569483e-08 -1.2992288e-08 -491.2008 0 636500 -491.2008 -491.2008 1.7069355e-08 -8.1043167e-10 -5.7877636e-08 1.0989613e-07 -491.2008 0 636575 -491.2008 -491.2008 9.9316295e-09 1.2773603e-08 -7.3471527e-10 1.7756001e-08 -491.2008 0 Loop time of 31.4 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 = -491.19385719 -491.200801269 -491.200801269 Force two-norm initial, final = 1.56442 1.76995e-11 Force max component initial, final = 1.43034 1.40676e-11 Final line search alpha, max atom move = 1 1.40676e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.272 | 28.272 | 28.272 | 0.0 | 90.04 Neigh | 1.032 | 1.032 | 1.032 | 0.0 | 3.29 Comm | 0.67154 | 0.67154 | 0.67154 | 0.0 | 2.14 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0021555 | 0.0021555 | 0.0021555 | 0.0 | 0.01 Other | | 1.422 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636575 -491.35692 -491.35692 -329.01638 332.51583 248.82751 -1568.3925 -491.35692 0 636600 -491.36175 -491.36175 -23.413626 42.843013 -13.30231 -99.78158 -491.36175 0 636700 -491.36226 -491.36226 4.3391476 -53.002074 38.760675 27.258842 -491.36226 0 636800 -491.36228 -491.36228 -0.16875847 3.0023205 -5.187189 1.6785931 -491.36228 0 636900 -491.36228 -491.36228 -0.21590347 -2.1320179 0.74610446 0.73820301 -491.36228 0 637000 -491.36228 -491.36228 0.09606641 0.25236086 0.20760471 -0.17176634 -491.36228 0 637100 -491.36228 -491.36228 -0.0052273729 0.016785994 0.072417879 -0.10488599 -491.36228 0 637200 -491.36228 -491.36228 0.010115053 -0.0053651324 -0.0029647167 0.038675008 -491.36228 0 637300 -491.36228 -491.36228 0.011727885 -0.011753545 -0.0042687707 0.051205972 -491.36228 0 637400 -491.36228 -491.36228 -4.5523711e-07 -9.132782e-06 9.5227588e-07 6.8147948e-06 -491.36228 0 637500 -491.36228 -491.36228 5.0772777e-07 6.3892377e-07 2.4506052e-07 6.3919901e-07 -491.36228 0 637600 -491.36228 -491.36228 -2.0607536e-08 -4.9148647e-09 -3.3956488e-08 -2.2951256e-08 -491.36228 0 637678 -491.36228 -491.36228 -6.7480212e-09 -1.4462623e-08 -3.2872817e-09 -2.4941592e-09 -491.36228 0 Loop time of 37.8965 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 = -491.356923298 -491.362281387 -491.362281387 Force two-norm initial, final = 1.3509 1.31846e-11 Force max component initial, final = 1.24203 1.14487e-11 Final line search alpha, max atom move = 1 1.14487e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.48 | 34.48 | 34.48 | 0.0 | 90.98 Neigh | 1.0259 | 1.0259 | 1.0259 | 0.0 | 2.71 Comm | 0.81165 | 0.81165 | 0.81165 | 0.0 | 2.14 Output | 0.021063 | 0.021063 | 0.021063 | 0.0 | 0.06 Modify | 0.0026793 | 0.0026793 | 0.0026793 | 0.0 | 0.01 Other | | 1.555 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 109 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637678 -491.48617 -491.48617 -257.34486 121.6699 327.26644 -1220.9709 -491.48617 0 637700 -491.48917 -491.48917 -131.30217 128.71527 -119.58653 -403.03523 -491.48917 0 637800 -491.4895 -491.4895 -2.2549301 -2.1183613 -2.9048923 -1.7415367 -491.4895 0 637900 -491.48951 -491.48951 3.8667356 5.6835867 2.7456278 3.1709923 -491.48951 0 638000 -491.48951 -491.48951 0.39008412 -0.10661964 1.5650248 -0.28815283 -491.48951 0 638100 -491.48951 -491.48951 -0.56380476 -0.075547527 -0.39907161 -1.2167952 -491.48951 0 638200 -491.48951 -491.48951 -0.12304134 -0.30911031 -0.048107262 -0.01190643 -491.48951 0 638300 -491.48951 -491.48951 -0.08708863 -0.19315156 -0.10950242 0.041388086 -491.48951 0 638400 -491.48951 -491.48951 -0.030981356 -0.029014153 -0.037253769 -0.026676145 -491.48951 0 638500 -491.48951 -491.48951 -4.5968206e-05 -0.00010619782 7.7640844e-05 -0.00010934764 -491.48951 0 638600 -491.48951 -491.48951 6.3858658e-06 1.4262846e-06 8.0989084e-06 9.6324043e-06 -491.48951 0 638673 -491.48951 -491.48951 -1.1195655e-08 1.845355e-08 -2.2755028e-08 -2.9285488e-08 -491.48951 0 Loop time of 33.8424 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.486169161 -491.489512848 -491.489512848 Force two-norm initial, final = 1.05821 3.88068e-11 Force max component initial, final = 0.966701 2.31905e-11 Final line search alpha, max atom move = 1 2.31905e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.902 | 30.902 | 30.902 | 0.0 | 91.31 Neigh | 0.74777 | 0.74777 | 0.74777 | 0.0 | 2.21 Comm | 0.70094 | 0.70094 | 0.70094 | 0.0 | 2.07 Output | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.00 Modify | 0.0024405 | 0.0024405 | 0.0024405 | 0.0 | 0.01 Other | | 1.489 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638673 -491.57194 -491.57194 -172.83397 -118.14421 406.0711 -806.42878 -491.57194 0 638700 -491.57323 -491.57323 -170.0327 -266.23526 -303.31484 59.451995 -491.57323 0 638800 -491.57343 -491.57343 10.032876 11.600074 0.73136139 17.767192 -491.57343 0 638900 -491.57343 -491.57343 -2.6405195 -4.5669117 -0.34204417 -3.0126028 -491.57343 0 639000 -491.57343 -491.57343 -0.043636457 0.23079057 -0.67864121 0.31694127 -491.57343 0 639100 -491.57343 -491.57343 -0.00026853841 0.14898045 -0.3177036 0.16791754 -491.57343 0 639200 -491.57343 -491.57343 0.00020011534 -0.00027343923 -0.00039904422 0.0012728295 -491.57343 0 639300 -491.57343 -491.57343 2.8664991e-06 -5.9234697e-06 -3.9846745e-06 1.8507642e-05 -491.57343 0 639400 -491.57343 -491.57343 -3.4965408e-07 1.1583365e-05 -2.8683097e-06 -9.7640173e-06 -491.57343 0 639500 -491.57343 -491.57343 -6.6353726e-09 3.5921137e-09 -4.4814709e-09 -1.9016761e-08 -491.57343 0 639600 -491.57343 -491.57343 -3.5003376e-09 -1.3662922e-09 -6.4257421e-10 -8.4921463e-09 -491.57343 0 639658 -491.57343 -491.57343 -7.9878295e-09 8.1162725e-09 -1.3396788e-08 -1.8682973e-08 -491.57343 0 Loop time of 33.4985 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 = -491.571939467 -491.573433286 -491.573433286 Force two-norm initial, final = 0.75364 1.94334e-11 Force max component initial, final = 0.638387 1.47915e-11 Final line search alpha, max atom move = 1 1.47915e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.413 | 30.413 | 30.413 | 0.0 | 90.79 Neigh | 0.77698 | 0.77698 | 0.77698 | 0.0 | 2.32 Comm | 0.49931 | 0.49931 | 0.49931 | 0.0 | 1.49 Output | 0.016833 | 0.016833 | 0.016833 | 0.0 | 0.05 Modify | 0.022782 | 0.022782 | 0.022782 | 0.0 | 0.07 Other | | 1.77 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639658 -491.60919 -491.60919 -77.53151 -360.59967 473.63272 -345.62759 -491.60919 0 639700 -491.60953 -491.60953 -2.8505906 1.9323361 2.6265498 -13.110658 -491.60953 0 639800 -491.60955 -491.60955 -3.797916 -5.4585048 0.18182058 -6.1170636 -491.60955 0 639900 -491.60955 -491.60955 0.25390901 0.67281562 -0.97416383 1.0630752 -491.60955 0 640000 -491.60955 -491.60955 0.036864963 -0.018864671 0.21943581 -0.089976248 -491.60955 0 640100 -491.60955 -491.60955 -0.0022584186 -0.0024819361 -0.0022207437 -0.0020725762 -491.60955 0 640200 -491.60955 -491.60955 -5.4959663e-07 -8.9153693e-06 1.0874523e-05 -3.6079434e-06 -491.60955 0 640235 -491.60955 -491.60955 -3.4581686e-09 1.2735886e-07 -6.9952286e-08 -6.7781081e-08 -491.60955 0 Loop time of 19.6336 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.609193718 -491.609547259 -491.609547259 Force two-norm initial, final = 0.553904 1.35352e-10 Force max component initial, final = 0.3749 1.00819e-10 Final line search alpha, max atom move = 1 1.00819e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.712 | 17.712 | 17.712 | 0.0 | 90.21 Neigh | 0.5272 | 0.5272 | 0.5272 | 0.0 | 2.69 Comm | 0.34348 | 0.34348 | 0.34348 | 0.0 | 1.75 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.11 Other | | 1.029 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640235 -491.59899 -491.59899 18.491727 -579.77366 529.24005 106.0088 -491.59899 0 640300 -491.59915 -491.59915 -1.1672657 3.7719367 0.73587893 -8.0096127 -491.59915 0 640400 -491.59915 -491.59915 -1.0790255 -2.8505716 1.5760341 -1.9625391 -491.59915 0 640500 -491.59915 -491.59915 -0.064718306 0.4953033 -0.071561438 -0.61789678 -491.59915 0 640600 -491.59915 -491.59915 0.041054352 0.41866442 0.35080896 -0.64631032 -491.59915 0 640700 -491.59915 -491.59915 -0.0012553563 -0.0065749794 -0.0085994804 0.011408391 -491.59915 0 640800 -491.59915 -491.59915 -6.2155379e-05 0.00021144313 0.00053322975 -0.00093113901 -491.59915 0 640900 -491.59915 -491.59915 -5.3276488e-07 -2.0971883e-06 -3.4229481e-06 3.9218418e-06 -491.59915 0 641000 -491.59915 -491.59915 2.1480345e-08 1.4133202e-07 4.0678869e-09 -8.0958874e-08 -491.59915 0 641100 -491.59915 -491.59915 -1.7646862e-08 -2.0732786e-08 -1.4717465e-08 -1.7490335e-08 -491.59915 0 641180 -491.59915 -491.59915 -4.1450397e-09 -4.5104558e-09 -1.7560229e-09 -6.1686405e-09 -491.59915 0 Loop time of 31.6741 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.598990664 -491.599150741 -491.599150741 Force two-norm initial, final = 0.628546 7.02388e-12 Force max component initial, final = 0.458895 4.88243e-12 Final line search alpha, max atom move = 1 4.88243e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.184 | 29.184 | 29.184 | 0.0 | 92.14 Neigh | 0.27765 | 0.27765 | 0.27765 | 0.0 | 0.88 Comm | 0.62164 | 0.62164 | 0.62164 | 0.0 | 1.96 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0022645 | 0.0022645 | 0.0022645 | 0.0 | 0.01 Other | | 1.588 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641180 -491.54818 -491.54818 105.45902 -746.91812 559.38083 503.91435 -491.54818 0 641200 -491.54883 -491.54883 20.054484 26.517948 9.2219061 24.423597 -491.54883 0 641300 -491.54889 -491.54889 1.4358776 4.2588849 0.98091493 -0.932167 -491.54889 0 641400 -491.54889 -491.54889 1.2881532 1.0219785 3.1949734 -0.35249243 -491.54889 0 641500 -491.54889 -491.54889 0.39661522 1.0687374 -0.3016034 0.42271166 -491.54889 0 641600 -491.54889 -491.54889 -0.076486069 -0.070127376 -0.065483381 -0.09384745 -491.54889 0 641700 -491.54889 -491.54889 -0.00023387062 0.00097937374 -0.00077401395 -0.00090697165 -491.54889 0 641800 -491.54889 -491.54889 -3.7057401e-05 -1.4836008e-05 -2.062927e-05 -7.5706923e-05 -491.54889 0 641900 -491.54889 -491.54889 7.9727377e-08 2.6490023e-08 1.9741386e-07 1.5278243e-08 -491.54889 0 642000 -491.54889 -491.54889 9.2151334e-10 5.1381719e-09 3.8853243e-10 -2.7621643e-09 -491.54889 0 642005 -491.54889 -491.54889 4.1724683e-09 4.9962902e-09 -2.6704529e-10 7.7881601e-09 -491.54889 0 Loop time of 27.7638 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 = -491.548176441 -491.548892211 -491.548892211 Force two-norm initial, final = 0.850849 9.53493e-12 Force max component initial, final = 0.591197 6.164e-12 Final line search alpha, max atom move = 1 6.164e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.499 | 25.499 | 25.499 | 0.0 | 91.84 Neigh | 0.30687 | 0.30687 | 0.30687 | 0.0 | 1.11 Comm | 0.40468 | 0.40468 | 0.40468 | 0.0 | 1.46 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0020263 | 0.0020263 | 0.0020263 | 0.0 | 0.01 Other | | 1.551 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642005 -491.46754 -491.46754 163.5264 -861.58364 559.06124 793.10161 -491.46754 0 642100 -491.46907 -491.46907 -30.476497 -51.311544 -30.845091 -9.272855 -491.46907 0 642200 -491.46908 -491.46908 -0.71325798 1.2809194 -1.9293657 -1.4913276 -491.46908 0 642300 -491.46908 -491.46908 -0.6306635 -2.0203067 1.4885036 -1.3601873 -491.46908 0 642400 -491.46908 -491.46908 0.10729446 -0.2924269 0.8803629 -0.26605263 -491.46908 0 642500 -491.46908 -491.46908 0.0010738306 0.00091626361 0.0023017039 3.5243076e-06 -491.46908 0 642600 -491.46908 -491.46908 0.00014778806 0.00041130782 -0.00058049958 0.00061255595 -491.46908 0 642700 -491.46908 -491.46908 1.1838327e-05 -3.5069977e-05 2.3517683e-05 4.7067276e-05 -491.46908 0 642798 -491.46908 -491.46908 -1.1537622e-08 -8.9868569e-09 -1.496205e-08 -1.0663958e-08 -491.46908 0 Loop time of 27.0783 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 = -491.467543339 -491.46907813 -491.46907813 Force two-norm initial, final = 1.04984 2.86174e-11 Force max component initial, final = 0.681998 1.18417e-11 Final line search alpha, max atom move = 1 1.18417e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.587 | 24.587 | 24.587 | 0.0 | 90.80 Neigh | 0.67829 | 0.67829 | 0.67829 | 0.0 | 2.50 Comm | 0.42615 | 0.42615 | 0.42615 | 0.0 | 1.57 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.08 Other | | 1.364 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642798 -491.36941 -491.36941 203.58499 -899.92781 534.6731 976.0097 -491.36941 0 642800 -491.36976 -491.36976 160.88633 295.1958 130.29239 57.170805 -491.36976 0 642900 -491.37159 -491.37159 9.142221 7.7717299 8.915451 10.739482 -491.37159 0 643000 -491.37159 -491.37159 0.8575774 1.4320931 3.1593285 -2.0186894 -491.37159 0 643100 -491.37159 -491.37159 -0.53875776 0.32717871 -1.7027948 -0.24065722 -491.37159 0 643200 -491.37159 -491.37159 -0.092139792 0.17187189 -0.11116555 -0.33712571 -491.37159 0 643300 -491.37159 -491.37159 -0.032077228 -0.003363951 -0.04125517 -0.051612563 -491.37159 0 643400 -491.37159 -491.37159 -0.0001418198 -0.00052682285 -0.00037836405 0.0004797275 -491.37159 0 Loop time of 20.7275 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 = -491.369414683 -491.371593713 -491.371593713 Force two-norm initial, final = 1.16354 1.09558e-06 Force max component initial, final = 0.772646 4.17248e-07 Final line search alpha, max atom move = 1 4.17248e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.499 | 18.499 | 18.499 | 0.0 | 89.25 Neigh | 0.63309 | 0.63309 | 0.63309 | 0.0 | 3.05 Comm | 0.54857 | 0.54857 | 0.54857 | 0.0 | 2.65 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.017755 | 0.017755 | 0.017755 | 0.0 | 0.09 Other | | 1.028 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643400 -491.26563 -491.26563 220.45783 -873.16723 487.96387 1046.5768 -491.26563 0 643500 -491.26802 -491.26802 3.5357019 2.2197884 1.9039185 6.4833989 -491.26802 0 643600 -491.26802 -491.26802 0.024960613 0.32570387 0.30595621 -0.55677824 -491.26802 0 643700 -491.26802 -491.26802 0.0036222272 0.0016186307 0.00087486356 0.0083731875 -491.26802 0 643800 -491.26802 -491.26802 0.0022070684 0.0023807223 0.0020370167 0.0022034663 -491.26802 0 643900 -491.26802 -491.26802 -2.8256246e-07 -3.3972449e-07 -2.7126067e-07 -2.3670222e-07 -491.26802 0 644000 -491.26802 -491.26802 -1.1553865e-08 5.0418379e-09 -2.202672e-08 -1.7676714e-08 -491.26802 0 644100 -491.26802 -491.26802 -3.8562659e-09 -2.1885407e-09 -8.6641705e-09 -7.1608636e-10 -491.26802 0 644123 -491.26802 -491.26802 1.0730583e-09 4.6152459e-10 2.0862793e-10 2.5490223e-09 -491.26802 0 Loop time of 24.9421 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.265626538 -491.268024031 -491.268024031 Force two-norm initial, final = 1.18027 2.96e-12 Force max component initial, final = 0.828609 2.01789e-12 Final line search alpha, max atom move = 1 2.01789e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.192 | 22.192 | 22.192 | 0.0 | 88.97 Neigh | 0.84251 | 0.84251 | 0.84251 | 0.0 | 3.38 Comm | 0.49801 | 0.49801 | 0.49801 | 0.0 | 2.00 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0017416 | 0.0017416 | 0.0017416 | 0.0 | 0.01 Other | | 1.408 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644123 -491.16632 -491.16632 216.10714 -792.26198 425.16574 1015.4177 -491.16632 0 644200 -491.1685 -491.1685 -43.022714 -15.626199 -93.08783 -20.354112 -491.1685 0 644300 -491.16851 -491.16851 1.4984009 1.0475791 0.74606344 2.7015602 -491.16851 0 644400 -491.16851 -491.16851 -0.93395088 0.13240705 -0.45778356 -2.4764761 -491.16851 0 644500 -491.16851 -491.16851 -0.063600806 0.13321761 -0.030077067 -0.29394296 -491.16851 0 644600 -491.16851 -491.16851 0.001054402 -0.0022288502 0.0036430913 0.0017489649 -491.16851 0 644700 -491.16851 -491.16851 1.3054322e-05 1.2284924e-05 1.235794e-05 1.4520103e-05 -491.16851 0 644765 -491.16851 -491.16851 4.9496773e-09 -1.3682908e-07 -1.2147475e-07 2.7315286e-07 -491.16851 0 Loop time of 21.9577 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.166324264 -491.168511149 -491.168511149 Force two-norm initial, final = 1.10754 4.1115e-10 Force max component initial, final = 0.804045 2.16268e-10 Final line search alpha, max atom move = 1 2.16268e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.889 | 19.889 | 19.889 | 0.0 | 90.58 Neigh | 0.49273 | 0.49273 | 0.49273 | 0.0 | 2.24 Comm | 0.51926 | 0.51926 | 0.51926 | 0.0 | 2.36 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.01 Other | | 1.055 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644765 -491.07958 -491.07958 190.92163 -669.00289 346.47181 895.29597 -491.07958 0 644800 -491.08113 -491.08113 -55.419604 -149.76552 -62.172315 45.679028 -491.08113 0 644900 -491.08125 -491.08125 0.059240288 1.0947675 -0.46749898 -0.44954767 -491.08125 0 645000 -491.08125 -491.08125 0.23253503 -0.19222333 0.07075456 0.81907385 -491.08125 0 645100 -491.08125 -491.08125 -0.0025261689 0.031410011 0.0071505677 -0.046139086 -491.08125 0 645200 -491.08125 -491.08125 -1.6934839e-06 -3.4973969e-06 -3.0977961e-06 1.5147411e-06 -491.08125 0 645300 -491.08125 -491.08125 3.9149008e-08 -2.316641e-08 7.9032719e-08 6.1580714e-08 -491.08125 0 645316 -491.08125 -491.08125 -1.4193468e-08 -1.2325276e-08 -2.269688e-08 -7.5582476e-09 -491.08125 0 Loop time of 18.9892 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 = -491.079580853 -491.081246505 -491.081246505 Force two-norm initial, final = 0.956544 2.88227e-11 Force max component initial, final = 0.709022 1.79744e-11 Final line search alpha, max atom move = 1 1.79744e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.191 | 17.191 | 17.191 | 0.0 | 90.53 Neigh | 0.51551 | 0.51551 | 0.51551 | 0.0 | 2.71 Comm | 0.33478 | 0.33478 | 0.33478 | 0.0 | 1.76 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.017626 | 0.017626 | 0.017626 | 0.0 | 0.09 Other | | 0.9298 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 645316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645316 -491.01133 -491.01133 146.98639 -518.92697 256.3 703.58615 -491.01133 0 645400 -491.01236 -491.01236 1.8576891 0.63556012 5.7758 -0.83829272 -491.01236 0 645500 -491.01236 -491.01236 -0.9458681 -1.7506146 -1.847891 0.76090129 -491.01236 0 645600 -491.01236 -491.01236 0.1800402 0.28105233 0.72042326 -0.46135499 -491.01236 0 645700 -491.01236 -491.01236 -0.55499062 -1.1866366 -0.70232525 0.22399004 -491.01236 0 645800 -491.01236 -491.01236 -0.0077699182 0.15818274 -0.18489662 0.0034041321 -491.01236 0 645900 -491.01236 -491.01236 0.0044045794 0.0055417893 0.0055256233 0.0021463255 -491.01236 0 646000 -491.01236 -491.01236 4.3221261e-06 0.00021062036 -2.3280211e-05 -0.00017437377 -491.01236 0 646100 -491.01236 -491.01236 1.1789043e-08 6.7462932e-09 1.6183321e-08 1.2437516e-08 -491.01236 0 646102 -491.01236 -491.01236 3.6855516e-08 3.0692859e-07 -1.0879467e-07 -8.7567364e-08 -491.01236 0 Loop time of 26.7206 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.011333561 -491.012363977 -491.012363977 Force two-norm initial, final = 0.74541 2.68887e-10 Force max component initial, final = 0.557265 2.43162e-10 Final line search alpha, max atom move = 1 2.43162e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.354 | 24.354 | 24.354 | 0.0 | 91.14 Neigh | 0.49566 | 0.49566 | 0.49566 | 0.0 | 1.85 Comm | 0.46978 | 0.46978 | 0.46978 | 0.0 | 1.76 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0019259 | 0.0019259 | 0.0019259 | 0.0 | 0.01 Other | | 1.399 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646102 -490.96566 -490.96566 99.394705 -340.67511 167.32664 471.53258 -490.96566 0 646200 -490.96612 -490.96612 0.03918911 -1.7756085 2.8354941 -0.94231823 -490.96612 0 646300 -490.96612 -490.96612 0.34925477 0.36052813 0.55569346 0.13154271 -490.96612 0 646400 -490.96612 -490.96612 0.0011128874 0.0069595064 -0.0012828742 -0.00233797 -490.96612 0 646500 -490.96612 -490.96612 -0.00010954157 0.00025641222 0.0003917197 -0.00097675664 -490.96612 0 646600 -490.96612 -490.96612 -8.7948379e-08 -9.8101134e-08 -9.1094554e-08 -7.4649448e-08 -490.96612 0 646688 -490.96612 -490.96612 -9.3628093e-09 -1.1500691e-08 -4.3188946e-09 -1.2268843e-08 -490.96612 0 Loop time of 19.8609 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.965658313 -490.966124155 -490.966124155 Force two-norm initial, final = 0.495746 1.53822e-11 Force max component initial, final = 0.373505 9.7178e-12 Final line search alpha, max atom move = 1 9.7178e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.084 | 18.084 | 18.084 | 0.0 | 91.05 Neigh | 0.41103 | 0.41103 | 0.41103 | 0.0 | 2.07 Comm | 0.40954 | 0.40954 | 0.40954 | 0.0 | 2.06 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.11 Other | | 0.9345 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 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 : 646688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646688 -490.94501 -490.94501 46.22281 -150.28368 74.104314 214.8478 -490.94501 0 646700 -490.9451 -490.9451 -48.838182 -50.203297 -66.151729 -30.15952 -490.9451 0 646800 -490.94512 -490.94512 1.8550428 4.6248297 -0.26347395 1.2037727 -490.94512 0 646900 -490.94512 -490.94512 -1.7804768 1.1786517 -2.4213916 -4.0986905 -490.94512 0 647000 -490.94512 -490.94512 0.15255463 0.15211305 0.015464255 0.29008658 -490.94512 0 647100 -490.94512 -490.94512 0.011982017 0.017569446 0.015096231 0.003280374 -490.94512 0 647149 -490.94512 -490.94512 0.00027810257 -0.0020864954 -0.00085849144 0.0037792945 -490.94512 0 Loop time of 15.4264 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 = -490.945013208 -490.945118096 -490.945118096 Force two-norm initial, final = 0.223929 3.71657e-06 Force max component initial, final = 0.170194 2.99374e-06 Final line search alpha, max atom move = 1 2.99374e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.188 | 14.188 | 14.188 | 0.0 | 91.97 Neigh | 0.12416 | 0.12416 | 0.12416 | 0.0 | 0.80 Comm | 0.33198 | 0.33198 | 0.33198 | 0.0 | 2.15 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.01 Other | | 0.7806 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647149 -490.95046 -490.95046 -11.094349 40.221217 -19.725838 -53.778428 -490.95046 0 647200 -490.95047 -490.95047 -1.7205465 -5.0815056 0.29453148 -0.37466532 -490.95047 0 647300 -490.95047 -490.95047 1.9335466 2.6329534 1.0728734 2.0948129 -490.95047 0 647400 -490.95047 -490.95047 -1.6487745 -1.267105 -2.7442507 -0.93496776 -490.95047 0 647500 -490.95047 -490.95047 0.40344866 0.61887209 0.31587818 0.27559572 -490.95047 0 647600 -490.95047 -490.95047 0.0092671737 0.0038179173 0.007290691 0.016692913 -490.95047 0 647700 -490.95047 -490.95047 4.3116317e-05 -2.3268278e-05 5.6173482e-05 9.6443746e-05 -490.95047 0 647800 -490.95047 -490.95047 1.6854699e-08 -4.3669329e-08 9.8350742e-09 8.4398352e-08 -490.95047 0 647900 -490.95047 -490.95047 -2.8293467e-08 -4.6110794e-08 1.0191699e-08 -4.8961307e-08 -490.95047 0 647929 -490.95047 -490.95047 8.4185733e-10 3.2186146e-10 6.2871091e-10 1.5749996e-09 -490.95047 0 Loop time of 25.8706 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.950457359 -490.950474881 -490.950474881 Force two-norm initial, final = 0.0606517 3.56918e-12 Force max component initial, final = 0.0426023 1.24769e-12 Final line search alpha, max atom move = 1 1.24769e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.033 | 24.033 | 24.033 | 0.0 | 92.90 Neigh | 0.15794 | 0.15794 | 0.15794 | 0.0 | 0.61 Comm | 0.56019 | 0.56019 | 0.56019 | 0.0 | 2.17 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0018976 | 0.0018976 | 0.0018976 | 0.0 | 0.01 Other | | 1.118 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647929 -490.98171 -490.98171 -65.86864 231.4347 -113.54468 -315.49593 -490.98171 0 648000 -490.98192 -490.98192 4.34476 7.471136 3.2378012 2.3253429 -490.98192 0 648100 -490.98193 -490.98193 0.67531497 2.3968834 1.5977284 -1.9686669 -490.98193 0 648200 -490.98193 -490.98193 -0.047389946 -0.24986359 -0.040071306 0.14776506 -490.98193 0 648300 -490.98193 -490.98193 0.0089309898 0.0061452633 -0.012274245 0.032921951 -490.98193 0 648400 -490.98193 -490.98193 0.001920403 0.00054259888 0.0030284175 0.0021901924 -490.98193 0 648500 -490.98193 -490.98193 1.2608305e-06 -1.8294393e-05 2.5189886e-05 -3.1130023e-06 -490.98193 0 648600 -490.98193 -490.98193 -1.8339758e-08 1.9317538e-07 -2.4655065e-07 -1.6440012e-09 -490.98193 0 648687 -490.98193 -490.98193 5.9310338e-09 1.1344436e-08 8.2507397e-09 -1.8020745e-09 -490.98193 0 Loop time of 25.6051 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 = -490.981708652 -490.98192769 -490.98192769 Force two-norm initial, final = 0.333931 1.68019e-11 Force max component initial, final = 0.249929 8.98576e-12 Final line search alpha, max atom move = 1 8.98576e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.342 | 23.342 | 23.342 | 0.0 | 91.16 Neigh | 0.58924 | 0.58924 | 0.58924 | 0.0 | 2.30 Comm | 0.46085 | 0.46085 | 0.46085 | 0.0 | 1.80 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 0.01 Other | | 1.21 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648687 -491.03709 -491.03709 -113.27162 413.53749 -199.03247 -554.31988 -491.03709 0 648700 -491.03763 -491.03763 -6.851749 19.084207 -15.087699 -24.551754 -491.03763 0 648800 -491.03776 -491.03776 0.98805953 0.43860918 1.3497701 1.1757994 -491.03776 0 648900 -491.03776 -491.03776 -0.70632347 -0.15252076 -0.9402348 -1.0262148 -491.03776 0 649000 -491.03776 -491.03776 0.51595426 0.45175778 -0.10466508 1.2007701 -491.03776 0 649100 -491.03776 -491.03776 0.5272305 0.057187213 0.51264231 1.011862 -491.03776 0 649200 -491.03776 -491.03776 0.023969762 0.029198751 -0.0089754098 0.051685945 -491.03776 0 649300 -491.03776 -491.03776 0.00074525332 0.0019642865 8.793353e-05 0.00018353989 -491.03776 0 649400 -491.03776 -491.03776 -9.0452369e-07 -1.7433889e-05 -1.6579615e-05 3.1299933e-05 -491.03776 0 649500 -491.03776 -491.03776 -6.154664e-08 -6.1376271e-08 -5.3973087e-08 -6.9290563e-08 -491.03776 0 649563 -491.03776 -491.03776 -1.2852369e-08 -3.7054087e-08 -3.8904022e-08 3.7401003e-08 -491.03776 0 Loop time of 29.4607 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 = energy tolerance Energy initial, next-to-last, final = -491.037093288 -491.037756714 -491.037756714 Force two-norm initial, final = 0.589035 5.25506e-11 Force max component initial, final = 0.439101 3.08176e-11 Final line search alpha, max atom move = 1 3.08176e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.093 | 27.093 | 27.093 | 0.0 | 91.96 Neigh | 0.31252 | 0.31252 | 0.31252 | 0.0 | 1.06 Comm | 0.72266 | 0.72266 | 0.72266 | 0.0 | 2.45 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.0020709 | 0.0020709 | 0.0020709 | 0.0 | 0.01 Other | | 1.33 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 649563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649563 -491.11346 -491.11346 -158.4464 571.32132 -282.36109 -764.29942 -491.11346 0 649600 -491.11463 -491.11463 88.020029 151.90529 22.019154 90.135647 -491.11463 0 649700 -491.11472 -491.11472 -17.157994 -39.635617 -5.4609207 -6.3774438 -491.11472 0 649800 -491.11472 -491.11472 0.64848856 2.0897004 -0.95736455 0.8131298 -491.11472 0 649900 -491.11472 -491.11472 0.06756647 -0.10582488 0.17929832 0.12922597 -491.11472 0 650000 -491.11472 -491.11472 0.0014571003 0.016107262 -0.0077917024 -0.0039442589 -491.11472 0 650100 -491.11472 -491.11472 0.00017194598 -5.3748466e-05 0.00038548568 0.00018410071 -491.11472 0 650200 -491.11472 -491.11472 1.4567704e-06 2.1736803e-06 2.2093142e-06 -1.2683208e-08 -491.11472 0 650300 -491.11472 -491.11472 7.4895803e-09 1.2922447e-08 5.0413277e-09 4.5049658e-09 -491.11472 0 650314 -491.11472 -491.11472 3.1212823e-10 -1.0428574e-08 1.3073882e-09 1.0057571e-08 -491.11472 0 Loop time of 25.6041 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.1134616 -491.114720123 -491.114720123 Force two-norm initial, final = 0.81382 3.88416e-11 Force max component initial, final = 0.60539 8.25787e-12 Final line search alpha, max atom move = 1 8.25787e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.016 | 23.016 | 23.016 | 0.0 | 89.89 Neigh | 0.75836 | 0.75836 | 0.75836 | 0.0 | 2.96 Comm | 0.48778 | 0.48778 | 0.48778 | 0.0 | 1.91 Output | 0.020852 | 0.020852 | 0.020852 | 0.0 | 0.08 Modify | 0.022174 | 0.022174 | 0.022174 | 0.0 | 0.09 Other | | 1.299 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650314 -491.20594 -491.20594 -189.86269 707.69266 -361.27941 -916.00132 -491.20594 0 650400 -491.20777 -491.20777 -8.039888 -3.0468977 -38.882449 17.809683 -491.20777 0 650500 -491.20779 -491.20779 0.19285785 0.57596493 -0.67684418 0.67945278 -491.20779 0 650600 -491.20779 -491.20779 0.31804352 0.16531495 0.5459492 0.2428664 -491.20779 0 650700 -491.20779 -491.20779 0.0037214626 0.0032732587 0.0032408237 0.0046503053 -491.20779 0 650772 -491.20779 -491.20779 -1.3848452e-08 -2.7924426e-07 1.9317469e-07 4.4524214e-08 -491.20779 0 Loop time of 15.9474 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 = -491.205944762 -491.207786816 -491.207786816 Force two-norm initial, final = 0.990742 5.28503e-10 Force max component initial, final = 0.725476 2.2108e-10 Final line search alpha, max atom move = 1 2.2108e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.184 | 14.184 | 14.184 | 0.0 | 88.94 Neigh | 0.8884 | 0.8884 | 0.8884 | 0.0 | 5.57 Comm | 0.32651 | 0.32651 | 0.32651 | 0.0 | 2.05 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.01 Other | | 0.5473 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650772 -491.30775 -491.30775 -209.79013 799.04679 -430.23893 -998.17825 -491.30775 0 650800 -491.3098 -491.3098 -3.8035304 151.80659 -105.79722 -57.419959 -491.3098 0 650900 -491.30999 -491.30999 5.2184862 3.407974 13.59095 -1.3434651 -491.30999 0 651000 -491.30999 -491.30999 -0.61996593 -1.6976799 -1.2627 1.1004821 -491.30999 0 651100 -491.30999 -491.30999 -0.1242586 -0.014848721 -0.041970151 -0.31595693 -491.30999 0 651200 -491.30999 -491.30999 -0.0008186138 0.0017988228 -0.0016692884 -0.0025853758 -491.30999 0 651300 -491.30999 -491.30999 -0.00026464658 -0.0017071522 0.00068842879 0.00022478364 -491.30999 0 651400 -491.30999 -491.30999 -5.0764335e-07 -8.3713144e-08 -6.1252634e-07 -8.2669056e-07 -491.30999 0 651455 -491.30999 -491.30999 2.6747999e-07 5.6498581e-07 2.9527527e-07 -5.7821093e-08 -491.30999 0 Loop time of 23.3564 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 = -491.307749334 -491.309989466 -491.309989466 Force two-norm initial, final = 1.10101 6.69839e-10 Force max component initial, final = 0.790464 4.47225e-10 Final line search alpha, max atom move = 1 4.47225e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.106 | 21.106 | 21.106 | 0.0 | 90.37 Neigh | 0.67192 | 0.67192 | 0.67192 | 0.0 | 2.88 Comm | 0.46826 | 0.46826 | 0.46826 | 0.0 | 2.00 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.01 Other | | 1.108 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 651455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651455 -491.41002 -491.41002 -212.50268 849.57634 -490.32108 -996.76329 -491.41002 0 651500 -491.41222 -491.41222 -47.623361 -177.22802 48.06556 -13.707627 -491.41222 0 651600 -491.41231 -491.41231 -2.9537167 9.2037756 -5.0349945 -13.029931 -491.41231 0 651700 -491.41231 -491.41231 2.6152749 5.1015317 -0.11273667 2.8570296 -491.41231 0 651800 -491.41231 -491.41231 -0.7965311 -0.31173558 -1.8710521 -0.20680557 -491.41231 0 651900 -491.41231 -491.41231 -0.085735371 -0.27960828 -0.067462066 0.089864227 -491.41231 0 652000 -491.41231 -491.41231 -0.0010975296 0.0040350225 -0.0010148086 -0.0063128027 -491.41231 0 652100 -491.41231 -491.41231 -7.0793108e-05 -0.00030201354 5.620404e-05 3.3430173e-05 -491.41231 0 652200 -491.41231 -491.41231 5.1118133e-08 -1.289393e-05 8.6531093e-06 4.3941749e-06 -491.41231 0 652244 -491.41231 -491.41231 4.7214902e-08 6.062308e-08 1.1695393e-09 7.9852086e-08 -491.41231 0 Loop time of 26.8793 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.410023398 -491.412314909 -491.412314909 Force two-norm initial, final = 1.13891 7.97561e-11 Force max component initial, final = 0.78924 6.32351e-11 Final line search alpha, max atom move = 1 6.32351e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.449 | 24.449 | 24.449 | 0.0 | 90.96 Neigh | 0.76756 | 0.76756 | 0.76756 | 0.0 | 2.86 Comm | 0.58966 | 0.58966 | 0.58966 | 0.0 | 2.19 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.022336 | 0.022336 | 0.022336 | 0.0 | 0.08 Other | | 1.051 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652244 -491.50202 -491.50202 -185.01347 858.89034 -529.34612 -884.58461 -491.50202 0 652300 -491.50386 -491.50386 -1.6112678 41.609736 -20.63429 -25.80925 -491.50386 0 652400 -491.50392 -491.50392 2.2124262 -5.7277365 -0.56493361 12.929949 -491.50392 0 652500 -491.50392 -491.50392 -0.18236781 0.03846954 -0.48397872 -0.10159424 -491.50392 0 652600 -491.50392 -491.50392 -0.0024263929 -0.0038877084 -0.001204785 -0.0021866853 -491.50392 0 652700 -491.50392 -491.50392 -0.00018712836 -0.00020073368 -0.00019015328 -0.00017049811 -491.50392 0 652800 -491.50392 -491.50392 4.7718017e-08 5.0810601e-08 5.1075799e-08 4.1267651e-08 -491.50392 0 652900 -491.50392 -491.50392 2.0906425e-09 1.9515517e-09 6.193396e-09 -1.8730201e-09 -491.50392 0 652992 -491.50392 -491.50392 3.5734974e-09 -6.8945577e-09 9.1588706e-09 8.4561794e-09 -491.50392 0 Loop time of 25.5089 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.502021634 -491.503918775 -491.503918775 Force two-norm initial, final = 1.08886 1.21178e-11 Force max component initial, final = 0.700325 7.25192e-12 Final line search alpha, max atom move = 1 7.25192e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.18 | 23.18 | 23.18 | 0.0 | 90.87 Neigh | 0.84402 | 0.84402 | 0.84402 | 0.0 | 3.31 Comm | 0.46662 | 0.46662 | 0.46662 | 0.0 | 1.83 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.01 Other | | 1.016 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652992 -491.57173 -491.57173 -139.59953 795.65413 -544.39261 -670.0601 -491.57173 0 653000 -491.57254 -491.57254 -19.187181 -66.525424 -47.318268 56.282149 -491.57254 0 653100 -491.57289 -491.57289 -6.2145983 17.428461 -4.3213716 -31.750884 -491.57289 0 653200 -491.5729 -491.5729 -0.98862236 -0.28737723 -0.78529114 -1.8931987 -491.5729 0 653300 -491.5729 -491.5729 -0.21137139 -0.16364441 -0.25955967 -0.21091009 -491.5729 0 653400 -491.5729 -491.5729 -0.000113465 7.7206981e-05 -0.0011517125 0.00073411052 -491.5729 0 653500 -491.5729 -491.5729 -1.9457698e-05 -4.3079137e-05 -1.0879987e-05 -4.4139683e-06 -491.5729 0 653600 -491.5729 -491.5729 -4.5815598e-08 -2.9553089e-07 -1.2939659e-07 2.8748069e-07 -491.5729 0 653665 -491.5729 -491.5729 1.1829173e-08 1.2537955e-08 2.174644e-08 1.2031251e-09 -491.5729 0 Loop time of 23.029 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.571727707 -491.572896206 -491.572896206 Force two-norm initial, final = 0.947066 3.41568e-11 Force max component initial, final = 0.629849 1.72174e-11 Final line search alpha, max atom move = 1 1.72174e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.829 | 20.829 | 20.829 | 0.0 | 90.45 Neigh | 0.78446 | 0.78446 | 0.78446 | 0.0 | 3.41 Comm | 0.35697 | 0.35697 | 0.35697 | 0.0 | 1.55 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.021937 | 0.021937 | 0.021937 | 0.0 | 0.10 Other | | 1.036 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653665 -491.60736 -491.60736 -70.198464 673.39412 -541.97131 -342.0182 -491.60736 0 653700 -491.60775 -491.60775 -4.3042623 -8.3364708 10.980176 -15.556492 -491.60775 0 653800 -491.60777 -491.60777 -1.61389 -3.5535356 -4.2844444 2.9963099 -491.60777 0 653900 -491.60777 -491.60777 -0.2449446 -0.24785243 4.5714465 -5.0584278 -491.60777 0 654000 -491.60777 -491.60777 -0.06079631 0.24168189 -0.9171786 0.49310778 -491.60777 0 654100 -491.60777 -491.60777 -0.013225184 -0.012502171 -0.003474418 -0.023698965 -491.60777 0 654200 -491.60777 -491.60777 -0.00086484077 -0.0010528778 -0.00088319687 -0.00065844766 -491.60777 0 654300 -491.60777 -491.60777 -3.9496915e-07 -8.3573295e-07 -6.1565299e-07 2.6647847e-07 -491.60777 0 654400 -491.60777 -491.60777 1.0184971e-08 -3.4283321e-08 4.6896498e-09 6.0148585e-08 -491.60777 0 654467 -491.60777 -491.60777 -3.2526301e-08 -5.2640915e-08 -8.8732441e-09 -3.6064743e-08 -491.60777 0 Loop time of 26.9091 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.607355368 -491.607770804 -491.607770804 Force two-norm initial, final = 0.742218 6.00831e-11 Force max component initial, final = 0.533022 4.16541e-11 Final line search alpha, max atom move = 1 4.16541e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.737 | 24.737 | 24.737 | 0.0 | 91.93 Neigh | 0.34695 | 0.34695 | 0.34695 | 0.0 | 1.29 Comm | 0.45545 | 0.45545 | 0.45545 | 0.0 | 1.69 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.0019331 | 0.0019331 | 0.0019331 | 0.0 | 0.01 Other | | 1.367 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 654467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654467 -491.59941 -491.59941 21.7688 493.45844 -507.6688 79.516752 -491.59941 0 654500 -491.59954 -491.59954 0.08374623 6.2969442 -3.8199392 -2.2257664 -491.59954 0 654600 -491.59954 -491.59954 0.063858575 -7.5423726 -1.1142226 8.8481709 -491.59954 0 654700 -491.59954 -491.59954 0.58740456 -1.1062361 0.9875293 1.8809204 -491.59954 0 654800 -491.59954 -491.59954 -0.55374149 -0.52333462 -0.17687563 -0.96101421 -491.59954 0 654900 -491.59954 -491.59954 -0.11982591 -0.13700552 -0.15653429 -0.065937937 -491.59954 0 655000 -491.59954 -491.59954 4.0013429e-05 0.0046340566 0.0068366538 -0.01135067 -491.59954 0 655100 -491.59954 -491.59954 2.5219535e-06 0.00021382027 4.1343548e-05 -0.00024759796 -491.59954 0 655200 -491.59954 -491.59954 -1.6036137e-06 -1.4696718e-06 -1.6745222e-06 -1.6666471e-06 -491.59954 0 655300 -491.59954 -491.59954 1.6098807e-08 2.6716026e-08 2.3805325e-08 -2.2249292e-09 -491.59954 0 655364 -491.59954 -491.59954 3.7073534e-09 -9.032855e-09 2.3870181e-09 1.7767897e-08 -491.59954 0 Loop time of 29.7508 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.599411403 -491.599539634 -491.599539634 Force two-norm initial, final = 0.565339 1.61972e-11 Force max component initial, final = 0.401826 1.40634e-11 Final line search alpha, max atom move = 1 1.40634e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.364 | 27.364 | 27.364 | 0.0 | 91.98 Neigh | 0.16553 | 0.16553 | 0.16553 | 0.0 | 0.56 Comm | 0.69616 | 0.69616 | 0.69616 | 0.0 | 2.34 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0021605 | 0.0021605 | 0.0021605 | 0.0 | 0.01 Other | | 1.522 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9243 ave 9243 max 9243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 655364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655364 -491.54288 -491.54288 111.52485 259.3251 -461.55407 536.80353 -491.54288 0 655400 -491.54356 -491.54356 -14.416651 30.403265 -108.31381 34.660592 -491.54356 0 655500 -491.5436 -491.5436 -0.91983774 -1.5293672 -3.2731241 2.042978 -491.5436 0 655600 -491.5436 -491.5436 -0.41076046 -1.7469978 2.6437093 -2.1289928 -491.5436 0 655700 -491.5436 -491.5436 -0.013622715 -0.17366046 -0.096817403 0.22960971 -491.5436 0 655800 -491.5436 -491.5436 0.14481162 0.18684521 0.1739058 0.073683851 -491.5436 0 655900 -491.5436 -491.5436 0.0030238674 -0.016908304 -0.012838779 0.038818686 -491.5436 0 655923 -491.5436 -491.5436 -0.002800275 -0.0027204801 -0.0023608244 -0.0033195207 -491.5436 0 Loop time of 18.8558 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.542883603 -491.543601903 -491.543601903 Force two-norm initial, final = 0.616047 4.52319e-06 Force max component initial, final = 0.424892 2.62728e-06 Final line search alpha, max atom move = 1 2.62728e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.024 | 17.024 | 17.024 | 0.0 | 90.29 Neigh | 0.41831 | 0.41831 | 0.41831 | 0.0 | 2.22 Comm | 0.37006 | 0.37006 | 0.37006 | 0.0 | 1.96 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.01 Other | | 1.042 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655923 -491.43885 -491.43885 213.38107 11.994396 -388.36331 1016.5121 -491.43885 0 656000 -491.44108 -491.44108 4.0166905 19.579964 -16.25553 8.7256379 -491.44108 0 656100 -491.44111 -491.44111 -2.3807132 -4.6994748 -1.1356603 -1.3070046 -491.44111 0 656200 -491.44111 -491.44111 1.226383 1.459389 2.3424949 -0.12273483 -491.44111 0 656300 -491.44111 -491.44111 -0.0050461219 0.015995048 0.021163587 -0.052297 -491.44111 0 656400 -491.44111 -491.44111 0.00039627967 0.00049855854 0.00061178781 7.849266e-05 -491.44111 0 656500 -491.44111 -491.44111 -1.3215261e-07 6.120903e-07 -1.2592219e-06 2.5067382e-07 -491.44111 0 656588 -491.44111 -491.44111 -1.5079001e-08 -3.6923033e-08 8.5504992e-09 -1.6864469e-08 -491.44111 0 Loop time of 22.4993 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.438852192 -491.441108332 -491.441108332 Force two-norm initial, final = 0.905459 3.83501e-11 Force max component initial, final = 0.804645 2.92316e-11 Final line search alpha, max atom move = 1 2.92316e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.652 | 20.652 | 20.652 | 0.0 | 91.79 Neigh | 0.39687 | 0.39687 | 0.39687 | 0.0 | 1.76 Comm | 0.52162 | 0.52162 | 0.52162 | 0.0 | 2.32 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 0.01 Other | | 0.9274 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656588 -491.29422 -491.29422 305.14209 -224.38276 -309.17472 1448.9837 -491.29422 0 656600 -491.29776 -491.29776 -253.09921 -274.43573 -423.82583 -61.036077 -491.29776 0 656700 -491.29858 -491.29858 4.9673676 -5.5101735 4.4259563 15.98632 -491.29858 0 656800 -491.29859 -491.29859 1.2256422 1.3161429 0.83712108 1.5236626 -491.29859 0 656900 -491.29859 -491.29859 -1.4871103 -2.6319786 -0.70483228 -1.1245202 -491.29859 0 657000 -491.29859 -491.29859 0.46144676 0.3256495 0.73313881 0.32555195 -491.29859 0 657100 -491.29859 -491.29859 0.0055253794 0.0071471744 0.0024438312 0.0069851324 -491.29859 0 657200 -491.29859 -491.29859 0.00067607079 0.00094517467 0.00050666552 0.00057637219 -491.29859 0 657300 -491.29859 -491.29859 1.9073517e-07 1.6689079e-06 -2.7961762e-06 1.6994738e-06 -491.29859 0 657400 -491.29859 -491.29859 -7.2233925e-08 -1.4381178e-07 7.1224883e-08 -1.4411488e-07 -491.29859 0 657500 -491.29859 -491.29859 3.0305081e-08 -5.5680007e-08 5.3151234e-08 9.3444016e-08 -491.29859 0 657600 -491.29859 -491.29859 -4.3354774e-09 -2.6600021e-09 -1.2636135e-08 2.2897043e-09 -491.29859 0 657676 -491.29859 -491.29859 3.9134067e-09 -8.8975191e-11 1.0669821e-08 1.1593744e-09 -491.29859 0 Loop time of 36.5927 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.294222082 -491.298590033 -491.298590033 Force two-norm initial, final = 1.24921 8.81575e-12 Force max component initial, final = 1.14712 8.44895e-12 Final line search alpha, max atom move = 1 8.44895e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.229 | 33.229 | 33.229 | 0.0 | 90.81 Neigh | 0.60678 | 0.60678 | 0.60678 | 0.0 | 1.66 Comm | 0.72154 | 0.72154 | 0.72154 | 0.0 | 1.97 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.00 Modify | 0.0025489 | 0.0025489 | 0.0025489 | 0.0 | 0.01 Other | | 2.033 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657676 -491.12009 -491.12009 372.11329 -432.93304 -234.28575 1783.5587 -491.12009 0 657700 -491.12587 -491.12587 85.384575 21.94421 136.72352 97.485991 -491.12587 0 657800 -491.12648 -491.12648 4.3563451 -1.4223399 22.713152 -8.2217772 -491.12648 0 657900 -491.12648 -491.12648 2.2967895 1.5754955 4.0340825 1.2807906 -491.12648 0 658000 -491.12648 -491.12648 0.30963342 0.72345933 0.21448266 -0.00904172 -491.12648 0 658100 -491.12648 -491.12648 0.23118026 -0.13245253 0.54352602 0.28246729 -491.12648 0 658200 -491.12648 -491.12648 0.15223694 0.050391626 0.21505003 0.19126917 -491.12648 0 658300 -491.12648 -491.12648 0.15099025 0.20736287 0.11713032 0.12847755 -491.12648 0 658319 -491.12648 -491.12648 -0.011798431 -0.056740137 -0.018664698 0.040009542 -491.12648 0 Loop time of 22.0738 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 = -491.120088989 -491.126484796 -491.126484796 Force two-norm initial, final = 1.54081 8.14809e-05 Force max component initial, final = 1.41224 4.49467e-05 Final line search alpha, max atom move = 1 4.49467e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.712 | 19.712 | 19.712 | 0.0 | 89.30 Neigh | 0.72121 | 0.72121 | 0.72121 | 0.0 | 3.27 Comm | 0.51749 | 0.51749 | 0.51749 | 0.0 | 2.34 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.01 Other | | 1.121 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 69 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 : 658319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658319 -490.92918 -490.92918 413.06428 -590.97249 -166.26345 1996.4288 -490.92918 0 658400 -490.93689 -490.93689 -11.888972 -27.725759 29.700484 -37.64164 -490.93689 0 658500 -490.93696 -490.93696 -0.22442144 -0.3132841 -0.37719649 0.017216259 -490.93696 0 658600 -490.93696 -490.93696 0.18501162 -0.002661633 0.30825657 0.24943992 -490.93696 0 658700 -490.93696 -490.93696 -0.0027525681 0.0031139733 -0.010066148 -0.0013055292 -490.93696 0 658734 -490.93696 -490.93696 0.00086285135 0.016567145 -0.011980012 -0.0019985794 -490.93696 0 Loop time of 14.6097 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.929177046 -490.936960311 -490.936960311 Force two-norm initial, final = 1.73707 1.64326e-05 Force max component initial, final = 1.58115 1.31276e-05 Final line search alpha, max atom move = 1 1.31276e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.848 | 12.848 | 12.848 | 0.0 | 87.94 Neigh | 0.72262 | 0.72262 | 0.72262 | 0.0 | 4.95 Comm | 0.20893 | 0.20893 | 0.20893 | 0.0 | 1.43 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.01 Other | | 0.8291 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658734 -490.73367 -490.73367 431.33667 -687.6039 -109.66242 2091.2763 -490.73367 0 658800 -490.74183 -490.74183 -7.8254667 51.910652 4.1453743 -79.532427 -490.74183 0 658900 -490.74194 -490.74194 -6.2582398 -10.358284 -6.810752 -1.6056837 -490.74194 0 659000 -490.74194 -490.74194 1.4713421 2.8826235 1.2322221 0.29918055 -490.74194 0 659100 -490.74194 -490.74194 3.8567624 1.3446417 6.4059778 3.8196679 -490.74194 0 659200 -490.74194 -490.74194 0.13400696 0.13268231 0.23022067 0.039117911 -490.74194 0 659300 -490.74194 -490.74194 0.025597449 0.078805987 0.022219289 -0.024232929 -490.74194 0 659400 -490.74194 -490.74194 0.0031920311 0.00075692902 0.0033645429 0.0054546214 -490.74194 0 659500 -490.74194 -490.74194 1.3068391e-07 -3.6803091e-08 2.1237232e-07 2.164825e-07 -490.74194 0 659600 -490.74194 -490.74194 -3.5989385e-08 -6.5736324e-08 -1.1397902e-08 -3.083393e-08 -490.74194 0 659647 -490.74194 -490.74194 4.4120627e-09 3.5410768e-09 2.9667696e-09 6.7283418e-09 -490.74194 0 Loop time of 31.1657 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.733673708 -490.741944627 -490.741944627 Force two-norm initial, final = 1.83043 8.72544e-12 Force max component initial, final = 1.65669 5.3291e-12 Final line search alpha, max atom move = 1 5.3291e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.155 | 28.155 | 28.155 | 0.0 | 90.34 Neigh | 0.82159 | 0.82159 | 0.82159 | 0.0 | 2.64 Comm | 0.6652 | 0.6652 | 0.6652 | 0.0 | 2.13 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.00 Modify | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 0.01 Other | | 1.522 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 81 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 : 659647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659647 -490.68293 -490.68293 127.07201 -5.6141137 -230.87808 617.70824 -490.68293 0 659700 -490.68363 -490.68363 12.002492 55.138024 -1.8648022 -17.265746 -490.68363 0 659800 -490.68366 -490.68366 2.4436961 -0.12974639 3.5401213 3.9207136 -490.68366 0 659900 -490.68366 -490.68366 -0.31473107 -1.3803102 1.3845691 -0.94845213 -490.68366 0 660000 -490.68366 -490.68366 0.3267094 -1.3940035 -0.086916014 2.4610477 -490.68366 0 660100 -490.68366 -490.68366 0.071444127 0.056526666 0.10234128 0.055464432 -490.68366 0 660200 -490.68366 -490.68366 0.00015708764 0.00011506128 0.0017552677 -0.0013990661 -490.68366 0 660216 -490.68366 -490.68366 0.0025876625 0.0031316942 0.0019691102 0.0026621831 -490.68366 0 Loop time of 19.498 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 = -490.682931686 -490.683657636 -490.683657636 Force two-norm initial, final = 0.546594 3.67389e-06 Force max component initial, final = 0.489479 2.48179e-06 Final line search alpha, max atom move = 1 2.48179e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.846 | 17.846 | 17.846 | 0.0 | 91.53 Neigh | 0.51399 | 0.51399 | 0.51399 | 0.0 | 2.64 Comm | 0.3616 | 0.3616 | 0.3616 | 0.0 | 1.85 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.01 Other | | 0.7748 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660216 -490.47924 -490.47924 440.97842 -719.9594 -104.85939 2147.754 -490.47924 0 660300 -490.48753 -490.48753 -15.503818 -53.966002 64.627634 -57.173085 -490.48753 0 660400 -490.48763 -490.48763 1.9744919 2.9024694 5.4755286 -2.4545222 -490.48763 0 660500 -490.48763 -490.48763 0.58518246 1.1473998 0.50552131 0.10262625 -490.48763 0 660600 -490.48763 -490.48763 3.7220478 3.0254114 5.5952722 2.5454599 -490.48763 0 660700 -490.48763 -490.48763 0.012595745 -0.20645352 0.16574558 0.078495175 -490.48763 0 660800 -490.48763 -490.48763 0.0111857 -0.0011455972 0.0094507392 0.025251958 -490.48763 0 660900 -490.48763 -490.48763 0.0056413407 0.022320899 0.017963174 -0.023360051 -490.48763 0 661000 -490.48763 -490.48763 6.6984454e-07 1.0166417e-06 1.0486756e-06 -5.5783677e-08 -490.48763 0 661100 -490.48763 -490.48763 -2.3120728e-09 3.3807531e-08 1.7700413e-08 -5.8444162e-08 -490.48763 0 661174 -490.48763 -490.48763 -8.8589823e-10 2.48385e-09 -2.8305064e-09 -2.3110383e-09 -490.48763 0 Loop time of 32.7727 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.479238744 -490.487627526 -490.487627526 Force two-norm initial, final = 1.88111 6.68164e-12 Force max component initial, final = 1.70205 2.24361e-12 Final line search alpha, max atom move = 1 2.24361e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.646 | 29.646 | 29.646 | 0.0 | 90.46 Neigh | 0.94271 | 0.94271 | 0.94271 | 0.0 | 2.88 Comm | 0.64627 | 0.64627 | 0.64627 | 0.0 | 1.97 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.0022004 | 0.0022004 | 0.0022004 | 0.0 | 0.01 Other | | 1.535 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661174 -490.29962 -490.29962 412.40706 -704.63056 -65.504529 2007.3563 -490.29962 0 661200 -490.30621 -490.30621 17.91363 43.96244 319.33778 -309.55933 -490.30621 0 661300 -490.30677 -490.30677 0.43693752 -4.5134249 -8.1697719 13.994009 -490.30677 0 661400 -490.30678 -490.30678 -1.0757025 -2.8773514 -0.19061093 -0.15914505 -490.30678 0 661500 -490.30678 -490.30678 -1.2770167 -1.6616156 -2.5867616 0.41732712 -490.30678 0 661600 -490.30678 -490.30678 -0.0079347589 0.61029812 -0.40505676 -0.22904564 -490.30678 0 661700 -490.30678 -490.30678 0.0045233148 0.001457345 0.0063479847 0.0057646147 -490.30678 0 661747 -490.30678 -490.30678 1.3709985e-05 0.00015182863 -7.1591104e-05 -3.9107577e-05 -490.30678 0 Loop time of 19.8828 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.299615866 -490.306778282 -490.306778282 Force two-norm initial, final = 1.76386 1.92003e-07 Force max component initial, final = 1.59125 1.20417e-07 Final line search alpha, max atom move = 1 1.20417e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.663 | 17.663 | 17.663 | 0.0 | 88.84 Neigh | 0.75827 | 0.75827 | 0.75827 | 0.0 | 3.81 Comm | 0.51062 | 0.51062 | 0.51062 | 0.0 | 2.57 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.01 Other | | 0.9491 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71118 ave 71118 max 71118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71118 Ave neighs/atom = 613.086 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661747 -490.14163 -490.14163 360.55615 -655.69813 -45.451379 1782.818 -490.14163 0 661800 -490.14702 -490.14702 -13.157665 18.887873 -113.41242 55.051556 -490.14702 0 661900 -490.1472 -490.1472 8.4423521 4.1291972 8.3528399 12.845019 -490.1472 0 662000 -490.1472 -490.1472 2.6101033 4.7929806 2.1752614 0.86206786 -490.1472 0 662100 -490.1472 -490.1472 -0.0080178466 -0.25180934 0.4079781 -0.18022231 -490.1472 0 662200 -490.1472 -490.1472 -0.001487437 0.00089395156 -0.00023358305 -0.0051226794 -490.1472 0 662300 -490.1472 -490.1472 -1.312361e-06 -6.3818656e-07 1.5582651e-06 -4.8571614e-06 -490.1472 0 662382 -490.1472 -490.1472 -1.0805627e-08 -3.3292557e-09 -2.8755494e-10 -2.8800072e-08 -490.1472 0 Loop time of 21.9338 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.141626649 -490.147200849 -490.147200849 Force two-norm initial, final = 1.5735 2.50306e-11 Force max component initial, final = 1.41366 2.28338e-11 Final line search alpha, max atom move = 1 2.28338e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.893 | 19.893 | 19.893 | 0.0 | 90.70 Neigh | 0.68004 | 0.68004 | 0.68004 | 0.0 | 3.10 Comm | 0.43928 | 0.43928 | 0.43928 | 0.0 | 2.00 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.017834 | 0.017834 | 0.017834 | 0.0 | 0.08 Other | | 0.9035 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71110 ave 71110 max 71110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71110 Ave neighs/atom = 613.017 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662382 -490.00942 -490.00942 305.85536 -562.66645 -25.520122 1505.7526 -490.00942 0 662400 -490.0128 -490.0128 -51.464027 -19.521825 -37.901349 -96.968906 -490.0128 0 662500 -490.01335 -490.01335 -2.5136162 0.53827851 -5.2116879 -2.8674391 -490.01335 0 662600 -490.01335 -490.01335 2.1664389 -1.385381 2.6185779 5.2661198 -490.01335 0 662700 -490.01335 -490.01335 0.47596388 -0.10113494 0.9396784 0.58934819 -490.01335 0 662800 -490.01336 -490.01336 0.072219724 0.11615229 0.039769859 0.060737022 -490.01336 0 662900 -490.01336 -490.01336 -0.00082325128 2.0408508e-05 -0.0047961631 0.0023060007 -490.01336 0 663000 -490.01336 -490.01336 -0.00019169288 -0.00018067934 -6.5723527e-05 -0.00032867575 -490.01336 0 663049 -490.01336 -490.01336 -5.2698179e-08 -6.9065172e-06 6.3876947e-06 3.6072791e-07 -490.01336 0 Loop time of 22.8232 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 = -490.009421371 -490.013355052 -490.013355052 Force two-norm initial, final = 1.33061 1.31121e-08 Force max component initial, final = 1.19426 5.47986e-09 Final line search alpha, max atom move = 1 5.47986e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.968 | 20.968 | 20.968 | 0.0 | 91.87 Neigh | 0.61589 | 0.61589 | 0.61589 | 0.0 | 2.70 Comm | 0.38365 | 0.38365 | 0.38365 | 0.0 | 1.68 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.01 Other | | 0.8542 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663049 -489.90588 -489.90588 239.03195 -453.25251 -14.769069 1185.1174 -489.90588 0 663100 -489.90823 -489.90823 62.513211 75.534493 114.77125 -2.7661118 -489.90823 0 663200 -489.90831 -489.90831 0.49428143 6.8246482 0.30957259 -5.6513765 -489.90831 0 663300 -489.90831 -489.90831 -0.18633106 -0.15262577 -0.35939491 -0.046972514 -489.90831 0 663400 -489.90831 -489.90831 -0.0070934858 -0.0094580945 -0.0070988983 -0.0047234645 -489.90831 0 663500 -489.90831 -489.90831 2.482619e-05 1.3494902e-05 3.4898606e-05 2.6085063e-05 -489.90831 0 663589 -489.90831 -489.90831 1.4640252e-08 5.2492787e-09 1.6365198e-08 2.2306279e-08 -489.90831 0 Loop time of 18.7171 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.905884199 -489.908311065 -489.908311065 Force two-norm initial, final = 1.04984 4.39333e-11 Force max component initial, final = 0.940164 1.76946e-11 Final line search alpha, max atom move = 1 1.76946e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.829 | 16.829 | 16.829 | 0.0 | 89.91 Neigh | 0.6727 | 0.6727 | 0.6727 | 0.0 | 3.59 Comm | 0.33377 | 0.33377 | 0.33377 | 0.0 | 1.78 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.01 Other | | 0.8804 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71014 ave 71014 max 71014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71014 Ave neighs/atom = 612.19 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663589 -489.83291 -489.83291 170.06209 -321.67382 -7.5919926 839.45208 -489.83291 0 663600 -489.83387 -489.83387 -35.593703 -70.963867 -20.854905 -14.962338 -489.83387 0 663700 -489.83412 -489.83412 -1.5189573 3.4129773 4.3082649 -12.278114 -489.83412 0 663800 -489.83413 -489.83413 0.46218013 -3.0100068 0.51059618 3.885951 -489.83413 0 663900 -489.83413 -489.83413 1.4058462 2.1998388 1.7760881 0.24161191 -489.83413 0 664000 -489.83413 -489.83413 0.0077704168 0.12874718 -0.014890409 -0.090545521 -489.83413 0 664008 -489.83413 -489.83413 -0.013901413 -0.060363056 0.069038875 -0.050380056 -489.83413 0 Loop time of 14.3937 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 = -489.83290622 -489.834125413 -489.834125413 Force two-norm initial, final = 0.743734 0.000135301 Force max component initial, final = 0.666061 5.47835e-05 Final line search alpha, max atom move = 1 5.47835e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.113 | 13.113 | 13.113 | 0.0 | 91.10 Neigh | 0.37892 | 0.37892 | 0.37892 | 0.0 | 2.63 Comm | 0.22463 | 0.22463 | 0.22463 | 0.0 | 1.56 Output | 0.020703 | 0.020703 | 0.020703 | 0.0 | 0.14 Modify | 0.021348 | 0.021348 | 0.021348 | 0.0 | 0.15 Other | | 0.6352 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 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 : 664008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664008 -489.79164 -489.79164 95.848927 -184.08281 -3.6386119 475.2682 -489.79164 0 664100 -489.79204 -489.79204 -7.1203783 -8.4920073 -10.7351 -2.1340272 -489.79204 0 664200 -489.79204 -489.79204 1.8080348 3.0912289 1.717455 0.61542048 -489.79204 0 664300 -489.79204 -489.79204 0.43734842 -1.0009125 -0.35145127 2.6644091 -489.79204 0 664400 -489.79204 -489.79204 0.019221212 -0.029700948 0.019100033 0.068264552 -489.79204 0 664500 -489.79204 -489.79204 0.00022398788 -0.0012855612 0.00065864621 0.0012988786 -489.79204 0 664600 -489.79204 -489.79204 1.0783804e-05 8.5315792e-06 1.0390793e-05 1.3429041e-05 -489.79204 0 664700 -489.79204 -489.79204 1.1195192e-06 1.2316417e-06 8.6683787e-07 1.2600781e-06 -489.79204 0 664800 -489.79204 -489.79204 -1.3291532e-08 -3.9095474e-08 -2.5887852e-09 1.809663e-09 -489.79204 0 664863 -489.79204 -489.79204 6.1995727e-09 1.3896655e-08 3.467066e-10 4.3553567e-09 -489.79204 0 Loop time of 29.1146 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.791639982 -489.792044719 -489.792044719 Force two-norm initial, final = 0.422095 2.48253e-11 Force max component initial, final = 0.377148 1.1029e-11 Final line search alpha, max atom move = 1 1.1029e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.315 | 26.315 | 26.315 | 0.0 | 90.38 Neigh | 0.68465 | 0.68465 | 0.68465 | 0.0 | 2.35 Comm | 0.62136 | 0.62136 | 0.62136 | 0.0 | 2.13 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.022441 | 0.022441 | 0.022441 | 0.0 | 0.08 Other | | 1.471 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70930 ave 70930 max 70930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70930 Ave neighs/atom = 611.466 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664863 -489.78268 -489.78268 21.567504 -38.907297 -1.0271414 104.63695 -489.78268 0 664900 -489.78272 -489.78272 -7.7790776 5.2012152 -9.3816191 -19.156829 -489.78272 0 665000 -489.78272 -489.78272 -1.5221901 -0.061696647 -0.29528084 -4.2095929 -489.78272 0 665100 -489.78272 -489.78272 0.73418053 1.5230243 0.38227025 0.297247 -489.78272 0 665200 -489.78272 -489.78272 -0.0086545425 0.16597371 -0.12741095 -0.064526384 -489.78272 0 665255 -489.78272 -489.78272 0.013804383 0.10097757 0.046140421 -0.10570484 -489.78272 0 Loop time of 13.1022 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.782683004 -489.782720415 -489.782720415 Force two-norm initial, final = 0.0959229 0.000124601 Force max component initial, final = 0.0830403 8.38873e-05 Final line search alpha, max atom move = 1 8.38873e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 90.39 Neigh | 0.18215 | 0.18215 | 0.18215 | 0.0 | 1.39 Comm | 0.27914 | 0.27914 | 0.27914 | 0.0 | 2.13 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.01 Other | | 0.7973 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665255 -489.80613 -489.80613 -53.564376 102.43965 -1.5750415 -261.55773 -489.80613 0 665300 -489.80625 -489.80625 13.011938 4.5639298 22.378675 12.093209 -489.80625 0 665400 -489.80626 -489.80626 -0.28783344 -1.2055787 -1.7813579 2.1234363 -489.80626 0 665500 -489.80626 -489.80626 -0.028803894 -0.030641239 -0.025433057 -0.030337387 -489.80626 0 665600 -489.80626 -489.80626 -0.033299689 -0.027825535 -0.055317565 -0.016755968 -489.80626 0 665700 -489.80626 -489.80626 2.2596668e-06 -3.1138288e-06 8.6343774e-06 1.2584517e-06 -489.80626 0 665800 -489.80626 -489.80626 1.5714802e-08 1.5355756e-08 5.97764e-08 -2.798775e-08 -489.80626 0 665900 -489.80626 -489.80626 1.4698008e-09 -9.9275384e-09 -6.5768126e-09 2.0913753e-08 -489.80626 0 665912 -489.80626 -489.80626 1.4491155e-08 1.1994279e-08 1.0843658e-08 2.0635528e-08 -489.80626 0 Loop time of 22.229 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.806126278 -489.806264118 -489.806264118 Force two-norm initial, final = 0.233603 2.54728e-11 Force max component initial, final = 0.207577 1.63769e-11 Final line search alpha, max atom move = 1 1.63769e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.418 | 20.418 | 20.418 | 0.0 | 91.85 Neigh | 0.35943 | 0.35943 | 0.35943 | 0.0 | 1.62 Comm | 0.22896 | 0.22896 | 0.22896 | 0.0 | 1.03 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.01 Other | | 1.221 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70990 ave 70990 max 70990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70990 Ave neighs/atom = 611.983 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 : 665912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665912 -489.86168 -489.86168 -124.12471 243.89799 3.2784713 -619.5506 -489.86168 0 666000 -489.86235 -489.86235 -10.003381 11.87619 -17.886223 -24.000108 -489.86235 0 666100 -489.86237 -489.86237 -1.8182721 -2.4935007 -5.1353885 2.174073 -489.86237 0 666200 -489.86237 -489.86237 0.22970262 0.11751464 1.9446364 -1.3730432 -489.86237 0 666300 -489.86237 -489.86237 -0.018619617 -0.01468451 -0.024054624 -0.017119718 -489.86237 0 666400 -489.86237 -489.86237 -0.00048493097 -0.00075897421 -0.00068812696 -7.6917368e-06 -489.86237 0 666500 -489.86237 -489.86237 -4.8589888e-08 1.2928931e-07 2.6906787e-07 -5.4412684e-07 -489.86237 0 666549 -489.86237 -489.86237 2.2116709e-07 1.3462026e-07 8.9838747e-08 4.3904226e-07 -489.86237 0 Loop time of 22.1403 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.861675785 -489.862366937 -489.862366937 Force two-norm initial, final = 0.550831 4.84531e-10 Force max component initial, final = 0.491665 3.48429e-10 Final line search alpha, max atom move = 1 3.48429e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.764 | 19.764 | 19.764 | 0.0 | 89.27 Neigh | 0.98396 | 0.98396 | 0.98396 | 0.0 | 4.44 Comm | 0.41254 | 0.41254 | 0.41254 | 0.0 | 1.86 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.09 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.01 Other | | 0.9572 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 Neighbor list builds = 81 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 : 666549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666549 -489.94845 -489.94845 -193.14149 370.84151 6.784519 -957.05051 -489.94845 0 666600 -489.95002 -489.95002 15.951222 108.23933 -86.964894 26.579227 -489.95002 0 666700 -489.95011 -489.95011 -1.1608962 -1.5661914 -0.82223896 -1.0942581 -489.95011 0 666800 -489.95011 -489.95011 0.1438371 -0.014883336 0.42769829 0.018696363 -489.95011 0 666900 -489.95011 -489.95011 0.0093535821 -0.033891468 -0.044876222 0.10682844 -489.95011 0 667000 -489.95011 -489.95011 0.00033852551 0.0011842803 7.010485e-05 -0.0002388086 -489.95011 0 667100 -489.95011 -489.95011 2.3598125e-10 -1.1427895e-06 -9.9547338e-07 2.1389708e-06 -489.95011 0 667200 -489.95011 -489.95011 2.9751336e-08 4.6509199e-09 8.7346859e-08 -2.7437712e-09 -489.95011 0 667268 -489.95011 -489.95011 -3.6984253e-09 -1.0121099e-08 -1.7178336e-09 7.4365651e-10 -489.95011 0 Loop time of 24.6327 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 = -489.94845319 -489.950107077 -489.950107077 Force two-norm initial, final = 0.84899 1.12709e-11 Force max component initial, final = 0.759428 8.02918e-12 Final line search alpha, max atom move = 1 8.02918e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.464 | 22.464 | 22.464 | 0.0 | 91.20 Neigh | 0.5438 | 0.5438 | 0.5438 | 0.0 | 2.21 Comm | 0.61833 | 0.61833 | 0.61833 | 0.0 | 2.51 Output | 0.02068 | 0.02068 | 0.02068 | 0.0 | 0.08 Modify | 0.022052 | 0.022052 | 0.022052 | 0.0 | 0.09 Other | | 0.9634 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667268 -490.06499 -490.06499 -256.34405 482.59538 16.981775 -1268.6093 -490.06499 0 667300 -490.06763 -490.06763 -15.387898 -93.984516 22.026024 25.794797 -490.06763 0 667400 -490.06793 -490.06793 -1.7256575 -23.004491 56.949573 -39.122054 -490.06793 0 667500 -490.06793 -490.06793 -0.6276328 -0.96674972 -3.3263061 2.4101574 -490.06793 0 667600 -490.06794 -490.06794 0.12535128 -0.051253101 0.42827717 -0.00097022427 -490.06794 0 667700 -490.06794 -490.06794 0.30968082 0.15826478 0.34304978 0.42772789 -490.06794 0 667800 -490.06794 -490.06794 4.0906201e-07 0.0014514314 -0.0028496796 0.0013994754 -490.06794 0 667900 -490.06794 -490.06794 -2.7505718e-05 -2.5928321e-05 -1.6051496e-05 -4.0537336e-05 -490.06794 0 667928 -490.06794 -490.06794 2.62516e-07 3.4272341e-06 1.9938881e-06 -4.6335742e-06 -490.06794 0 Loop time of 22.9541 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.064992745 -490.067935883 -490.067935883 Force two-norm initial, final = 1.12296 5.66747e-09 Force max component initial, final = 1.0065 3.67653e-09 Final line search alpha, max atom move = 1 3.67653e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.307 | 20.307 | 20.307 | 0.0 | 88.47 Neigh | 1.0146 | 1.0146 | 1.0146 | 0.0 | 4.42 Comm | 0.36229 | 0.36229 | 0.36229 | 0.0 | 1.58 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.01 Other | | 1.268 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667928 -490.20891 -490.20891 -312.94476 574.79484 32.762627 -1546.3918 -490.20891 0 668000 -490.21319 -490.21319 34.192337 117.68538 -54.146508 39.038141 -490.21319 0 668100 -490.21336 -490.21336 5.5507787 -0.66806445 -8.4165194 25.73692 -490.21336 0 668200 -490.21336 -490.21336 0.64619443 -0.31855828 -2.0438225 4.300964 -490.21336 0 668300 -490.21336 -490.21336 0.10077955 -0.032058838 -0.37647412 0.71087162 -490.21336 0 668400 -490.21336 -490.21336 0.0060808868 0.76146518 -0.51424429 -0.22897824 -490.21336 0 668500 -490.21336 -490.21336 -0.030038367 -0.13956823 0.073911569 -0.024458443 -490.21336 0 668600 -490.21336 -490.21336 -0.00025823776 -0.004123365 0.0038692217 -0.00052057002 -490.21336 0 668700 -490.21336 -490.21336 -0.00018039429 -6.3550903e-05 7.2836813e-05 -0.00055046879 -490.21336 0 668800 -490.21336 -490.21336 -4.3965002e-08 -1.8217187e-07 1.3875336e-07 -8.8476495e-08 -490.21336 0 668900 -490.21336 -490.21336 -4.1842265e-08 -6.8198168e-08 -7.527428e-09 -4.9801198e-08 -490.21336 0 668920 -490.21336 -490.21336 -1.7510217e-08 1.1416134e-08 -3.3922688e-08 -3.0024098e-08 -490.21336 0 Loop time of 34.4085 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.208913093 -490.213361942 -490.213361942 Force two-norm initial, final = 1.36547 3.75203e-11 Force max component initial, final = 1.22666 2.69043e-11 Final line search alpha, max atom move = 1 2.69043e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.874 | 30.874 | 30.874 | 0.0 | 89.73 Neigh | 1.3345 | 1.3345 | 1.3345 | 0.0 | 3.88 Comm | 0.67935 | 0.67935 | 0.67935 | 0.0 | 1.97 Output | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.00 Modify | 0.0022717 | 0.0022717 | 0.0022717 | 0.0 | 0.01 Other | | 1.518 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668920 -490.37681 -490.37681 -361.04622 638.76541 51.198497 -1773.1026 -490.37681 0 669000 -490.38263 -490.38263 -19.460196 -0.54546863 -5.4171153 -52.418003 -490.38263 0 669100 -490.38278 -490.38278 -5.5932435 3.0627848 -22.964219 3.1217032 -490.38278 0 669200 -490.38279 -490.38279 3.2916046 -2.0119331 3.9706116 7.9161355 -490.38279 0 669300 -490.3828 -490.3828 0.43169582 1.2816492 0.025651843 -0.012213629 -490.3828 0 669400 -490.3828 -490.3828 0.5979928 1.1360472 0.24026493 0.41766626 -490.3828 0 669500 -490.3828 -490.3828 0.12684254 0.043657748 0.20405226 0.1328176 -490.3828 0 669600 -490.3828 -490.3828 0.017103723 0.042338334 -0.021716839 0.030689676 -490.3828 0 669684 -490.3828 -490.3828 -0.00093083219 -0.0010856406 -0.00086824246 -0.00083861356 -490.3828 0 Loop time of 26.9733 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 = -490.376808871 -490.382795734 -490.382795734 Force two-norm initial, final = 1.56111 2.09309e-06 Force max component initial, final = 1.40616 8.60561e-07 Final line search alpha, max atom move = 1 8.60561e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.903 | 23.903 | 23.903 | 0.0 | 88.62 Neigh | 1.3532 | 1.3532 | 1.3532 | 0.0 | 5.02 Comm | 0.66878 | 0.66878 | 0.66878 | 0.0 | 2.48 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0017955 | 0.0017955 | 0.0017955 | 0.0 | 0.01 Other | | 1.046 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 128 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669684 -490.56379 -490.56379 -400.27127 662.82799 78.854292 -1942.4961 -490.56379 0 669700 -490.56966 -490.56966 -249.37047 -448.46702 122.46038 -422.10476 -490.56966 0 669800 -490.57109 -490.57109 33.552804 72.650806 110.75346 -82.745856 -490.57109 0 669900 -490.57114 -490.57114 2.6665221 -0.32305588 3.1715942 5.1510281 -490.57114 0 670000 -490.57114 -490.57114 -0.98912587 -0.86135736 -0.3400422 -1.7659781 -490.57114 0 670100 -490.57114 -490.57114 -0.016019244 -0.090173596 0.034968146 0.0071477163 -490.57114 0 670200 -490.57114 -490.57114 -0.0019374167 -0.0034358476 -0.0003884694 -0.0019879329 -490.57114 0 670271 -490.57114 -490.57114 8.9128502e-05 0.00046983509 -0.00057049392 0.00036804434 -490.57114 0 Loop time of 20.602 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.563793887 -490.571143352 -490.571143352 Force two-norm initial, final = 1.702 6.62809e-07 Force max component initial, final = 1.54009 4.52214e-07 Final line search alpha, max atom move = 1 4.52214e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.232 | 18.232 | 18.232 | 0.0 | 88.50 Neigh | 0.90656 | 0.90656 | 0.90656 | 0.0 | 4.40 Comm | 0.48975 | 0.48975 | 0.48975 | 0.0 | 2.38 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.01 Other | | 0.9717 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670271 -490.76324 -490.76324 -418.27674 652.86137 118.41097 -2026.1026 -490.76324 0 670300 -490.77044 -490.77044 -190.20827 -195.74299 -27.162972 -347.71885 -490.77044 0 670400 -490.77146 -490.77146 17.505791 -21.464947 13.816657 60.165663 -490.77146 0 670500 -490.77149 -490.77149 -1.7564386 3.4476967 -2.9648595 -5.7521529 -490.77149 0 670600 -490.77149 -490.77149 3.1490952 5.5623075 -0.59339905 4.478377 -490.77149 0 670700 -490.77149 -490.77149 0.012641194 -0.02636556 0.075827148 -0.011538006 -490.77149 0 670800 -490.77149 -490.77149 0.00054384569 -0.00080131109 0.0019199045 0.00051294371 -490.77149 0 670900 -490.77149 -490.77149 2.2684077e-05 4.3562536e-05 7.4602621e-05 -5.0112924e-05 -490.77149 0 671000 -490.77149 -490.77149 3.8643723e-06 -2.8862592e-06 -2.8935555e-06 1.7372932e-05 -490.77149 0 671012 -490.77149 -490.77149 1.8934998e-05 1.9446698e-05 1.9343734e-05 1.8014563e-05 -490.77149 0 Loop time of 26.1896 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 = energy tolerance Energy initial, next-to-last, final = -490.763236965 -490.771493467 -490.771493467 Force two-norm initial, final = 1.76868 2.62828e-08 Force max component initial, final = 1.60591 1.54053e-08 Final line search alpha, max atom move = 1 1.54053e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.101 | 23.101 | 23.101 | 0.0 | 88.21 Neigh | 1.4181 | 1.4181 | 1.4181 | 0.0 | 5.41 Comm | 0.51033 | 0.51033 | 0.51033 | 0.0 | 1.95 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.0017138 | 0.0017138 | 0.0017138 | 0.0 | 0.01 Other | | 1.158 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671012 -490.96642 -490.96642 -417.39988 599.28142 170.09193 -2021.573 -490.96642 0 671100 -490.97482 -490.97482 -101.87089 -119.87559 -137.51634 -48.22075 -490.97482 0 671200 -490.97487 -490.97487 -1.4732446 6.3525171 10.06747 -20.839721 -490.97487 0 671300 -490.97488 -490.97488 0.0075206578 0.051915547 0.34038958 -0.36974315 -490.97488 0 671400 -490.97488 -490.97488 -0.25178039 -1.8503437 0.34034631 0.75465617 -490.97488 0 671500 -490.97488 -490.97488 0.0096721519 -0.055290519 0.0091769745 0.075130001 -490.97488 0 671600 -490.97488 -490.97488 -0.037595023 -0.026080453 -0.11694995 0.030245334 -490.97488 0 671700 -490.97488 -490.97488 -0.02014866 -0.02342732 -0.022151693 -0.014866967 -490.97488 0 671800 -490.97488 -490.97488 3.6039105e-07 2.7803977e-06 -7.8170089e-06 6.1177844e-06 -490.97488 0 671900 -490.97488 -490.97488 -1.1803282e-07 -2.3832501e-07 3.098454e-08 -1.4675801e-07 -490.97488 0 671948 -490.97488 -490.97488 1.3585615e-08 1.3287351e-08 4.8734179e-09 2.2596075e-08 -490.97488 0 Loop time of 32.0585 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 = -490.966416968 -490.974876011 -490.974876011 Force two-norm initial, final = 1.757 3.03661e-11 Force max component initial, final = 1.60185 1.79083e-11 Final line search alpha, max atom move = 1 1.79083e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.936 | 28.936 | 28.936 | 0.0 | 90.26 Neigh | 0.9513 | 0.9513 | 0.9513 | 0.0 | 2.97 Comm | 0.55699 | 0.55699 | 0.55699 | 0.0 | 1.74 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.022652 | 0.022652 | 0.022652 | 0.0 | 0.07 Other | | 1.591 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 72 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671948 -491.1626 -491.1626 -399.88127 486.29821 234.25387 -1920.1959 -491.1626 0 672000 -491.17005 -491.17005 2.8158448 12.297431 -16.842586 12.992689 -491.17005 0 672100 -491.17041 -491.17041 7.2932969 13.260748 1.4570114 7.1621314 -491.17041 0 672200 -491.17041 -491.17041 0.011648283 -6.3097531 7.4692252 -1.1245272 -491.17041 0 672300 -491.17041 -491.17041 0.20541692 1.5356094 1.1582864 -2.0776451 -491.17041 0 672400 -491.17041 -491.17041 -0.037986969 -0.26529356 0.21079147 -0.059458817 -491.17041 0 672445 -491.17041 -491.17041 0.0012309728 -0.001158044 0.0047658954 8.5066896e-05 -491.17041 0 Loop time of 17.6848 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 = -491.162595996 -491.170410167 -491.170410167 Force two-norm initial, final = 1.65861 1.06888e-05 Force max component initial, final = 1.52109 3.77435e-06 Final line search alpha, max atom move = 1 3.77435e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.506 | 15.506 | 15.506 | 0.0 | 87.68 Neigh | 1.0883 | 1.0883 | 1.0883 | 0.0 | 6.15 Comm | 0.38264 | 0.38264 | 0.38264 | 0.0 | 2.16 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.01 Other | | 0.7067 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672445 -491.33965 -491.33965 -357.00136 326.19027 306.04502 -1703.2394 -491.33965 0 672500 -491.3457 -491.3457 -138.66576 -197.89115 -31.25562 -186.8505 -491.3457 0 672600 -491.34595 -491.34595 -5.3146104 -6.9471834 -0.77977099 -8.2168768 -491.34595 0 672700 -491.34595 -491.34595 -4.7782345 -6.9965808 -1.132222 -6.2059007 -491.34595 0 672800 -491.34595 -491.34595 2.2388334 1.0365425 2.3595844 3.3203733 -491.34595 0 672900 -491.34595 -491.34595 0.32194058 0.77667241 -0.28161475 0.47076407 -491.34595 0 673000 -491.34595 -491.34595 0.065958139 0.043088807 -0.044826197 0.19961181 -491.34595 0 673100 -491.34595 -491.34595 0.017804343 0.0049199897 0.026866378 0.021626661 -491.34595 0 673200 -491.34595 -491.34595 0.002385125 0.0024789484 0.00218494 0.0024914865 -491.34595 0 673300 -491.34595 -491.34595 -1.952602e-06 -1.3695179e-06 -1.3248317e-06 -3.1634563e-06 -491.34595 0 673400 -491.34595 -491.34595 8.9284575e-10 5.89138e-09 4.8475281e-08 -5.1688124e-08 -491.34595 0 673429 -491.34595 -491.34595 -1.3345864e-08 2.592987e-08 -3.7083297e-08 -2.8884164e-08 -491.34595 0 Loop time of 33.7101 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 = -491.339649425 -491.345952165 -491.345952165 Force two-norm initial, final = 1.46612 4.91068e-11 Force max component initial, final = 1.34887 2.93601e-11 Final line search alpha, max atom move = 1 2.93601e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.404 | 30.404 | 30.404 | 0.0 | 90.19 Neigh | 0.94896 | 0.94896 | 0.94896 | 0.0 | 2.82 Comm | 0.71338 | 0.71338 | 0.71338 | 0.0 | 2.12 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.022729 | 0.022729 | 0.022729 | 0.0 | 0.07 Other | | 1.62 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673429 -491.48527 -491.48527 -290.63425 117.44951 387.95805 -1377.3103 -491.48527 0 673500 -491.48938 -491.48938 36.305616 11.566523 49.204065 48.146261 -491.48938 0 673600 -491.48949 -491.48949 3.3648586 3.4966673 13.706379 -7.1084706 -491.48949 0 673700 -491.4895 -491.4895 -2.2847167 1.5441451 -3.4228765 -4.9754186 -491.4895 0 673800 -491.4895 -491.4895 -0.2974821 0.80432403 -1.5977772 -0.098993082 -491.4895 0 673900 -491.4895 -491.4895 -0.0051228198 -0.0061484805 -0.003626396 -0.0055935828 -491.4895 0 674000 -491.4895 -491.4895 0.00019352113 -0.0020479906 0.0047443998 -0.0021158459 -491.4895 0 674100 -491.4895 -491.4895 2.4832719e-05 1.7417951e-05 3.0538614e-05 2.6541591e-05 -491.4895 0 674200 -491.4895 -491.4895 1.5090086e-06 2.2507501e-06 2.216193e-06 6.0082857e-08 -491.4895 0 674300 -491.4895 -491.4895 -2.9306255e-09 2.1676502e-08 -2.2868211e-08 -7.600168e-09 -491.4895 0 674312 -491.4895 -491.4895 -2.427896e-09 -7.2229047e-11 -1.0005616e-08 2.7941568e-09 -491.4895 0 Loop time of 30.352 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.485265158 -491.48949666 -491.48949666 Force two-norm initial, final = 1.19566 1.49895e-11 Force max component initial, final = 1.0905 7.91992e-12 Final line search alpha, max atom move = 1 7.91992e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.086 | 27.086 | 27.086 | 0.0 | 89.24 Neigh | 1.0292 | 1.0292 | 1.0292 | 0.0 | 3.39 Comm | 0.5681 | 0.5681 | 0.5681 | 0.0 | 1.87 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.00 Modify | 0.0021093 | 0.0021093 | 0.0021093 | 0.0 | 0.01 Other | | 1.666 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674312 -491.58908 -491.58908 -210.63695 -125.8015 470.48175 -976.59112 -491.58908 0 674400 -491.59119 -491.59119 18.728853 -1.4218203 26.068171 31.540208 -491.59119 0 674500 -491.59125 -491.59125 3.7359829 5.6081149 3.435748 2.1640859 -491.59125 0 674600 -491.59126 -491.59126 -0.64265698 -1.7626908 -0.46954871 0.3042686 -491.59126 0 674700 -491.59126 -491.59126 0.2062626 0.74943389 0.11338026 -0.24402634 -491.59126 0 674800 -491.59126 -491.59126 -0.030498642 -0.022110438 -0.088716722 0.019331233 -491.59126 0 674900 -491.59126 -491.59126 -0.0077412492 -0.014865478 -0.002746334 -0.0056119351 -491.59126 0 674920 -491.59126 -491.59126 -0.00049482395 -0.00027606517 -0.0011046942 -0.00010371252 -491.59126 0 Loop time of 21.1705 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 = -491.589079803 -491.591255903 -491.591255903 Force two-norm initial, final = 0.903551 1.46043e-06 Force max component initial, final = 0.773091 8.74255e-07 Final line search alpha, max atom move = 1 8.74255e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.828 | 18.828 | 18.828 | 0.0 | 88.94 Neigh | 0.94056 | 0.94056 | 0.94056 | 0.0 | 4.44 Comm | 0.42106 | 0.42106 | 0.42106 | 0.0 | 1.99 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.10 Other | | 0.9589 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674920 -491.64498 -491.64498 -113.25416 -368.63271 545.14111 -516.27088 -491.64498 0 675000 -491.64567 -491.64567 -10.590349 -9.3051349 -16.631161 -5.8347521 -491.64567 0 675100 -491.64568 -491.64568 0.6773551 4.3278983 -5.8174228 3.5215898 -491.64568 0 675200 -491.64568 -491.64568 -0.4523895 -0.59492032 -1.2062414 0.44399325 -491.64568 0 675300 -491.64568 -491.64568 -0.013200733 0.037380447 0.017366807 -0.094349452 -491.64568 0 675400 -491.64568 -491.64568 0.0087360401 0.0026727969 0.018935807 0.0045995168 -491.64568 0 675500 -491.64568 -491.64568 0.00054244244 0.011768852 -0.0085628091 -0.0015787155 -491.64568 0 675600 -491.64568 -491.64568 3.8473411e-06 -0.00024878517 -8.657722e-05 0.00034690442 -491.64568 0 675700 -491.64568 -491.64568 3.141239e-09 5.004173e-08 -2.0209828e-08 -2.0408186e-08 -491.64568 0 675800 -491.64568 -491.64568 1.4413836e-08 7.9123836e-09 4.7981908e-08 -1.2652784e-08 -491.64568 0 675900 -491.64568 -491.64568 2.0347152e-09 7.5394901e-09 -1.0502888e-08 9.0675432e-09 -491.64568 0 Loop time of 33.0965 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.64498172 -491.645681141 -491.645681141 Force two-norm initial, final = 0.677711 1.26667e-11 Force max component initial, final = 0.431492 8.31101e-12 Final line search alpha, max atom move = 1 8.31101e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.026 | 30.026 | 30.026 | 0.0 | 90.72 Neigh | 0.50634 | 0.50634 | 0.50634 | 0.0 | 1.53 Comm | 0.66782 | 0.66782 | 0.66782 | 0.0 | 2.02 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.018601 | 0.018601 | 0.018601 | 0.0 | 0.06 Other | | 1.877 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 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 : 675900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675900 -491.65273 -491.65273 -18.848249 -589.94388 602.31256 -68.913428 -491.65273 0 676000 -491.65289 -491.65289 4.5175986 6.6632142 8.6812833 -1.7917018 -491.65289 0 676100 -491.65289 -491.65289 0.090886464 -0.36072792 1.1098707 -0.47648339 -491.65289 0 676200 -491.65289 -491.65289 -0.23304549 -0.10401802 0.1015017 -0.69662014 -491.65289 0 676300 -491.65289 -491.65289 0.44607018 0.26879016 0.750324 0.31909638 -491.65289 0 676400 -491.65289 -491.65289 0.00072637788 -0.00034037091 -0.00095550764 0.0034750122 -491.65289 0 676500 -491.65289 -491.65289 4.8920726e-07 6.0603291e-06 -2.4149473e-06 -2.1777601e-06 -491.65289 0 676513 -491.65289 -491.65289 -1.1805348e-05 -1.3646802e-05 -1.5899079e-05 -5.8701621e-06 -491.65289 0 Loop time of 20.5648 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.652728274 -491.652886793 -491.652886793 Force two-norm initial, final = 0.670588 1.76149e-08 Force max component initial, final = 0.476714 1.25804e-08 Final line search alpha, max atom move = 1 1.25804e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.89 | 18.89 | 18.89 | 0.0 | 91.86 Neigh | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.78 Comm | 0.39363 | 0.39363 | 0.39363 | 0.0 | 1.91 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.017719 | 0.017719 | 0.017719 | 0.0 | 0.09 Other | | 1.102 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676513 -491.61804 -491.61804 71.601423 -764.48222 633.37174 345.91475 -491.61804 0 676600 -491.61848 -491.61848 -0.5230509 -12.310128 8.9924859 1.7484892 -491.61848 0 676700 -491.61849 -491.61849 -0.84395427 -1.781259 1.1629824 -1.9135863 -491.61849 0 676800 -491.61849 -491.61849 1.1044909 3.2240569 -1.5277926 1.6172083 -491.61849 0 676900 -491.61849 -491.61849 0.03100283 0.016736731 0.010077376 0.066194383 -491.61849 0 677000 -491.61849 -491.61849 -0.0037640745 -0.049121152 -0.0096469826 0.047475911 -491.61849 0 677025 -491.61849 -491.61849 -0.0035155267 -0.0029227186 -0.0034943505 -0.0041295111 -491.61849 0 Loop time of 17.5818 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.618043714 -491.618490126 -491.618490126 Force two-norm initial, final = 0.837761 6.67173e-06 Force max component initial, final = 0.60506 3.26819e-06 Final line search alpha, max atom move = 1 3.26819e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.005 | 16.005 | 16.005 | 0.0 | 91.03 Neigh | 0.4748 | 0.4748 | 0.4748 | 0.0 | 2.70 Comm | 0.44374 | 0.44374 | 0.44374 | 0.0 | 2.52 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.01 Other | | 0.6565 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677025 -491.5511 -491.5511 135.77338 -878.74872 632.49073 653.57814 -491.5511 0 677100 -491.55223 -491.55223 21.942063 49.346879 27.353548 -10.874238 -491.55223 0 677200 -491.55223 -491.55223 -0.11223949 -0.0066915456 -0.0040153471 -0.32601159 -491.55223 0 677300 -491.55223 -491.55223 0.090671019 -0.14065991 0.17423119 0.23844178 -491.55223 0 677400 -491.55223 -491.55223 -0.047826159 0.081487096 -0.13118774 -0.093777829 -491.55223 0 677500 -491.55223 -491.55223 -0.0013034139 -0.0027297337 -0.00083669934 -0.00034380853 -491.55223 0 677600 -491.55223 -491.55223 -1.2791273e-05 1.8873626e-05 -7.5746699e-05 1.8499253e-05 -491.55223 0 677700 -491.55223 -491.55223 -1.0958174e-06 -4.2065599e-06 2.2922483e-06 -1.3731406e-06 -491.55223 0 677800 -491.55223 -491.55223 -3.8921247e-07 -1.1379254e-06 3.4455924e-07 -3.7427124e-07 -491.55223 0 677900 -491.55223 -491.55223 -3.6493402e-08 -6.123731e-08 -9.3287272e-10 -4.7310024e-08 -491.55223 0 678000 -491.55223 -491.55223 -1.8645187e-08 -1.0435993e-08 -2.1160476e-08 -2.4339093e-08 -491.55223 0 678065 -491.55223 -491.55223 -4.6889783e-10 -6.7619792e-09 -1.474867e-08 2.0103956e-08 -491.55223 0 Loop time of 35.0029 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 = -491.551100806 -491.552234362 -491.552234362 Force two-norm initial, final = 1.01702 2.06314e-11 Force max component initial, final = 0.695526 1.59107e-11 Final line search alpha, max atom move = 1 1.59107e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.336 | 32.336 | 32.336 | 0.0 | 92.38 Neigh | 0.34724 | 0.34724 | 0.34724 | 0.0 | 0.99 Comm | 0.63253 | 0.63253 | 0.63253 | 0.0 | 1.81 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.00 Modify | 0.039118 | 0.039118 | 0.039118 | 0.0 | 0.11 Other | | 1.647 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 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 : 678065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678065 -491.464 -491.464 180.8828 -921.9641 603.76461 860.84788 -491.464 0 678100 -491.46567 -491.46567 -8.1729506 -14.002532 -0.81978654 -9.6965334 -491.46567 0 678200 -491.46576 -491.46576 6.7572903 0.56612483 17.486796 2.2189502 -491.46576 0 678300 -491.46576 -491.46576 -0.80798363 0.55455747 -6.4047111 3.4262027 -491.46576 0 678400 -491.46576 -491.46576 0.2570104 0.3931837 0.1116049 0.26624261 -491.46576 0 678500 -491.46576 -491.46576 0.04344908 0.15848938 0.071793962 -0.099936103 -491.46576 0 678600 -491.46576 -491.46576 0.00020743046 0.00023810333 0.0001430556 0.00024113246 -491.46576 0 678700 -491.46576 -491.46576 1.2872461e-08 1.5914231e-08 -1.0366008e-07 1.2636323e-07 -491.46576 0 678800 -491.46576 -491.46576 5.3330749e-09 3.2040769e-09 -1.9421331e-08 3.2216479e-08 -491.46576 0 678900 -491.46576 -491.46576 9.8693488e-09 6.8833318e-09 9.7135776e-09 1.3011137e-08 -491.46576 0 678918 -491.46576 -491.46576 6.0392025e-09 3.3549367e-09 2.8323438e-09 1.1930327e-08 -491.46576 0 Loop time of 29.1484 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.463997111 -491.465763451 -491.465763451 Force two-norm initial, final = 1.13135 1.47834e-11 Force max component initial, final = 0.729787 9.44244e-12 Final line search alpha, max atom move = 1 9.44244e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.641 | 26.641 | 26.641 | 0.0 | 91.40 Neigh | 0.606 | 0.606 | 0.606 | 0.0 | 2.08 Comm | 0.46833 | 0.46833 | 0.46833 | 0.0 | 1.61 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0019624 | 0.0019624 | 0.0019624 | 0.0 | 0.01 Other | | 1.43 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678918 -491.36875 -491.36875 202.71746 -893.04869 550.50823 950.69286 -491.36875 0 679000 -491.37079 -491.37079 4.71695 8.9360092 0.50810634 4.7067343 -491.37079 0 679100 -491.3708 -491.3708 -2.9002409 -5.9712093 -1.6201066 -1.1094068 -491.3708 0 679200 -491.3708 -491.3708 -0.10365022 -0.052134678 -0.047836442 -0.21097953 -491.3708 0 679300 -491.3708 -491.3708 -0.0010564931 0.0042950447 -0.0057465057 -0.0017180183 -491.3708 0 679400 -491.3708 -491.3708 -2.0938801e-06 -6.6278477e-05 -2.6695317e-05 8.6692154e-05 -491.3708 0 679417 -491.3708 -491.3708 4.6280288e-06 -1.9996128e-05 3.3402331e-05 4.7788376e-07 -491.3708 0 Loop time of 17.4747 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 = energy tolerance Energy initial, next-to-last, final = -491.368753079 -491.370804501 -491.370804501 Force two-norm initial, final = 1.1498 3.09887e-08 Force max component initial, final = 0.752606 2.64401e-08 Final line search alpha, max atom move = 1 2.64401e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.209 | 15.209 | 15.209 | 0.0 | 87.04 Neigh | 0.88034 | 0.88034 | 0.88034 | 0.0 | 5.04 Comm | 0.42068 | 0.42068 | 0.42068 | 0.0 | 2.41 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.021469 | 0.021469 | 0.021469 | 0.0 | 0.12 Other | | 0.9427 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679417 -491.27588 -491.27588 200.37915 -812.26659 477.1661 936.23794 -491.27588 0 679500 -491.27779 -491.27779 -7.9248002 -35.508744 23.664213 -11.92987 -491.27779 0 679600 -491.27781 -491.27781 -0.14071195 -0.59270272 -0.11251443 0.28308131 -491.27781 0 679700 -491.27781 -491.27781 0.40446758 0.76093052 0.19297353 0.2594987 -491.27781 0 679800 -491.27781 -491.27781 -5.915635e-05 0.00024016237 0.0018906972 -0.0023083286 -491.27781 0 679900 -491.27781 -491.27781 -0.00053535116 -0.00058800033 -0.000704801 -0.00031325214 -491.27781 0 679910 -491.27781 -491.27781 6.1190802e-06 -1.4622348e-05 5.7441748e-06 2.7235413e-05 -491.27781 0 Loop time of 17.1894 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.275881894 -491.27780586 -491.27780586 Force two-norm initial, final = 1.08116 5.79583e-08 Force max component initial, final = 0.741251 2.15608e-08 Final line search alpha, max atom move = 1 2.15608e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.155 | 15.155 | 15.155 | 0.0 | 88.16 Neigh | 0.88938 | 0.88938 | 0.88938 | 0.0 | 5.17 Comm | 0.3221 | 0.3221 | 0.3221 | 0.0 | 1.87 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.01 Other | | 0.8217 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679910 -491.19383 -491.19383 180.46524 -685.54611 390.27599 836.66585 -491.19383 0 680000 -491.19531 -491.19531 -17.188103 -6.7706903 -27.992496 -16.801123 -491.19531 0 680100 -491.19533 -491.19533 0.19119143 -0.10958934 0.16311475 0.52004889 -491.19533 0 680200 -491.19533 -491.19533 0.45422446 0.71181716 0.49635169 0.15450452 -491.19533 0 680300 -491.19533 -491.19533 -0.24532893 1.502081 -0.89072804 -1.3473397 -491.19533 0 680400 -491.19533 -491.19533 -0.00031510661 -0.0028408755 0.0030754691 -0.0011799134 -491.19533 0 680500 -491.19533 -491.19533 -1.6822414e-05 -0.00022203254 0.0002165885 -4.5023203e-05 -491.19533 0 680600 -491.19533 -491.19533 -9.7011197e-06 -1.3246761e-05 -9.296174e-06 -6.5604245e-06 -491.19533 0 680700 -491.19533 -491.19533 5.0828287e-08 1.267296e-07 1.1350679e-08 1.4404584e-08 -491.19533 0 680793 -491.19533 -491.19533 3.5575517e-08 6.1116352e-08 5.1060925e-08 -5.4507268e-09 -491.19533 0 Loop time of 31.4081 on 1 procs for 883 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.193830976 -491.195326869 -491.195326869 Force two-norm initial, final = 0.937408 6.34378e-11 Force max component initial, final = 0.662496 4.84103e-11 Final line search alpha, max atom move = 1 4.84103e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.828 | 28.828 | 28.828 | 0.0 | 91.78 Neigh | 0.40221 | 0.40221 | 0.40221 | 0.0 | 1.28 Comm | 0.60864 | 0.60864 | 0.60864 | 0.0 | 1.94 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.01 Other | | 1.567 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680793 -491.12887 -491.12887 142.27523 -530.17515 289.56447 667.43637 -491.12887 0 680800 -491.12952 -491.12952 -40.898518 -259.332 49.174087 87.462362 -491.12952 0 680900 -491.12981 -491.12981 1.7468468 4.9129653 -2.3850352 2.7126103 -491.12981 0 681000 -491.12981 -491.12981 1.6354975 1.5982371 0.24103281 3.0672226 -491.12981 0 681100 -491.12981 -491.12981 0.089971843 0.051650941 0.3650008 -0.14673622 -491.12981 0 681200 -491.12981 -491.12981 0.067281665 0.049582621 0.073165855 0.079096518 -491.12981 0 681300 -491.12981 -491.12981 0.012020858 0.0065189079 0.019858874 0.0096847905 -491.12981 0 681400 -491.12981 -491.12981 -0.0051112817 -0.0040194163 -0.0053568329 -0.0059575958 -491.12981 0 681500 -491.12981 -491.12981 -0.0008584576 -0.00085082886 -0.00087906347 -0.00084548048 -491.12981 0 681600 -491.12981 -491.12981 -2.3097015e-07 -7.9730948e-08 -4.1835515e-07 -1.9482436e-07 -491.12981 0 681700 -491.12981 -491.12981 3.8324963e-09 2.1510119e-09 1.9205751e-09 7.4259019e-09 -491.12981 0 681786 -491.12981 -491.12981 -4.3220622e-09 -9.6380306e-09 9.5499762e-10 -4.2831537e-09 -491.12981 0 Loop time of 34.6685 on 1 procs for 993 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 = -491.128874283 -491.129812429 -491.129812429 Force two-norm initial, final = 0.734508 9.41651e-12 Force max component initial, final = 0.528553 7.6345e-12 Final line search alpha, max atom move = 1 7.6345e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.057 | 32.057 | 32.057 | 0.0 | 92.47 Neigh | 0.663 | 0.663 | 0.663 | 0.0 | 1.91 Comm | 0.64744 | 0.64744 | 0.64744 | 0.0 | 1.87 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0023522 | 0.0023522 | 0.0023522 | 0.0 | 0.01 Other | | 1.299 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681786 -491.08538 -491.08538 93.356078 -347.26541 185.97521 441.35844 -491.08538 0 681800 -491.08573 -491.08573 4.3864641 -0.78067598 -4.129529 18.069597 -491.08573 0 681900 -491.0858 -491.0858 0.04853945 0.32019499 -0.12083895 -0.053737695 -491.0858 0 682000 -491.08581 -491.08581 -1.0127691 -2.2797683 -1.0759465 0.31740757 -491.08581 0 682100 -491.08581 -491.08581 -0.0963239 0.046228923 -0.29303912 -0.042161503 -491.08581 0 682200 -491.08581 -491.08581 -0.0094604413 0.021254888 -0.15006594 0.10042973 -491.08581 0 682300 -491.08581 -491.08581 0.0027732603 0.013909048 -0.0069681237 0.0013788564 -491.08581 0 682400 -491.08581 -491.08581 0.0013675974 0.0010443623 0.0020901375 0.00096829248 -491.08581 0 682500 -491.08581 -491.08581 -5.6539728e-06 0.00035603548 0.00033061133 -0.00070360873 -491.08581 0 682600 -491.08581 -491.08581 -4.3534006e-07 -1.4502535e-06 6.1345928e-07 -4.6922598e-07 -491.08581 0 682666 -491.08581 -491.08581 -1.1614578e-09 -1.4522003e-07 5.3087331e-08 8.8648324e-08 -491.08581 0 Loop time of 29.4291 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.08538369 -491.08580525 -491.08580525 Force two-norm initial, final = 0.483429 1.4275e-10 Force max component initial, final = 0.349549 1.15032e-10 Final line search alpha, max atom move = 1 1.15032e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.225 | 27.225 | 27.225 | 0.0 | 92.51 Neigh | 0.3111 | 0.3111 | 0.3111 | 0.0 | 1.06 Comm | 0.52419 | 0.52419 | 0.52419 | 0.0 | 1.78 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 0.01 Other | | 1.366 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682666 -491.06596 -491.06596 42.977925 -152.19138 81.419847 199.70531 -491.06596 0 682700 -491.06604 -491.06604 -2.0917133 -4.8617737 0.99434717 -2.4077135 -491.06604 0 682800 -491.06605 -491.06605 0.58039439 1.6751412 0.066640031 -0.0005980357 -491.06605 0 682900 -491.06605 -491.06605 0.02429255 0.015696199 0.01747653 0.039704921 -491.06605 0 683000 -491.06605 -491.06605 0.0015169129 0.0013858339 0.0014017877 0.0017631173 -491.06605 0 683100 -491.06605 -491.06605 -6.3577013e-08 1.1983495e-07 1.0688978e-07 -4.1745577e-07 -491.06605 0 683200 -491.06605 -491.06605 1.5635385e-08 1.076013e-08 1.1970268e-08 2.4175758e-08 -491.06605 0 683300 -491.06605 -491.06605 -4.2713169e-09 -1.1647285e-08 8.0212896e-09 -9.1879557e-09 -491.06605 0 683315 -491.06605 -491.06605 -6.6488435e-09 5.7715365e-10 -1.0113778e-08 -1.0409907e-08 -491.06605 0 Loop time of 21.6942 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 = -491.065957568 -491.066050665 -491.066050665 Force two-norm initial, final = 0.216399 1.21629e-11 Force max component initial, final = 0.158173 8.24479e-12 Final line search alpha, max atom move = 1 8.24479e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.09 | 20.09 | 20.09 | 0.0 | 92.61 Neigh | 0.1729 | 0.1729 | 0.1729 | 0.0 | 0.80 Comm | 0.2831 | 0.2831 | 0.2831 | 0.0 | 1.30 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.021882 | 0.021882 | 0.021882 | 0.0 | 0.10 Other | | 1.126 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683315 -491.07171 -491.07171 -11.651423 44.719393 -23.42376 -56.249901 -491.07171 0 683400 -491.07173 -491.07173 4.641806 2.2774166 8.5179773 3.130024 -491.07173 0 683500 -491.07173 -491.07173 -3.0058918 -1.7748912 -1.8471805 -5.3956035 -491.07173 0 683600 -491.07173 -491.07173 -0.55390509 -2.0454438 0.71843005 -0.33470158 -491.07173 0 683700 -491.07173 -491.07173 0.38095897 0.27676833 0.42111934 0.44498925 -491.07173 0 683800 -491.07173 -491.07173 0.00042067673 0.001267889 0.00069717542 -0.00070303421 -491.07173 0 683900 -491.07173 -491.07173 -1.5872303e-06 3.0334577e-06 -9.4589702e-06 1.6638215e-06 -491.07173 0 684000 -491.07173 -491.07173 -1.7999134e-09 1.8278783e-08 -2.016293e-08 -3.5155936e-09 -491.07173 0 684001 -491.07173 -491.07173 2.0636663e-08 -4.8943585e-08 8.1693203e-08 2.9160369e-08 -491.07173 0 Loop time of 22.9097 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.071709803 -491.071727216 -491.071727216 Force two-norm initial, final = 0.0646496 8.86173e-11 Force max component initial, final = 0.0445528 6.47053e-11 Final line search alpha, max atom move = 1 6.47053e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.384 | 21.384 | 21.384 | 0.0 | 93.34 Neigh | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.47 Comm | 0.31481 | 0.31481 | 0.31481 | 0.0 | 1.37 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.017884 | 0.017884 | 0.017884 | 0.0 | 0.08 Other | | 1.085 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 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 : 684001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684001 -491.10229 -491.10229 -61.629046 243.80065 -127.86466 -300.82313 -491.10229 0 684100 -491.1025 -491.1025 -1.7741032 2.9193344 -4.8625256 -3.3791184 -491.1025 0 684200 -491.1025 -491.1025 -0.14110493 -0.1255631 -0.49211315 0.19436145 -491.1025 0 684300 -491.1025 -491.1025 -0.0036051511 -0.0078111969 0.02162942 -0.024633676 -491.1025 0 684400 -491.1025 -491.1025 -0.016559932 -0.018299935 -0.014936894 -0.016442966 -491.1025 0 684500 -491.1025 -491.1025 -4.1079065e-06 -5.0160545e-06 -3.1180142e-06 -4.1896509e-06 -491.1025 0 684558 -491.1025 -491.1025 1.1087656e-07 4.2578342e-08 -4.9108894e-07 7.8114028e-07 -491.1025 0 Loop time of 18.7892 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 = -491.102291883 -491.102499764 -491.102499764 Force two-norm initial, final = 0.333539 7.33851e-10 Force max component initial, final = 0.238266 6.1872e-10 Final line search alpha, max atom move = 1 6.1872e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.325 | 17.325 | 17.325 | 0.0 | 92.21 Neigh | 0.33564 | 0.33564 | 0.33564 | 0.0 | 1.79 Comm | 0.27827 | 0.27827 | 0.27827 | 0.0 | 1.48 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.02169 | 0.02169 | 0.02169 | 0.0 | 0.12 Other | | 0.8282 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 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 : 684558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684558 -491.15588 -491.15588 -111.887 427.82974 -228.58482 -534.90591 -491.15588 0 684600 -491.15648 -491.15648 13.119458 10.875293 14.741613 13.741468 -491.15648 0 684700 -491.15651 -491.15651 1.0288384 1.0969811 1.5902043 0.39932972 -491.15651 0 684800 -491.15651 -491.15651 -0.32539634 -0.44720531 -0.073167436 -0.45581628 -491.15651 0 684900 -491.15651 -491.15651 -0.1146726 -0.16511834 -0.059729934 -0.11916952 -491.15651 0 685000 -491.15651 -491.15651 -0.0059002199 -0.0054238216 -0.0076641147 -0.0046127234 -491.15651 0 685100 -491.15651 -491.15651 -7.2355064e-06 5.4014569e-05 -7.9961546e-05 4.2404578e-06 -491.15651 0 685200 -491.15651 -491.15651 2.7784277e-07 4.8416197e-09 3.7759878e-07 4.5108791e-07 -491.15651 0 685203 -491.15651 -491.15651 -8.5897846e-08 1.0148127e-07 -2.9438803e-07 -6.4786777e-08 -491.15651 0 Loop time of 21.9528 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.155882006 -491.156508717 -491.156508717 Force two-norm initial, final = 0.589481 2.57133e-10 Force max component initial, final = 0.423653 2.33162e-10 Final line search alpha, max atom move = 1 2.33162e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.977 | 19.977 | 19.977 | 0.0 | 91.00 Neigh | 0.46675 | 0.46675 | 0.46675 | 0.0 | 2.13 Comm | 0.50224 | 0.50224 | 0.50224 | 0.0 | 2.29 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.01 Other | | 1.005 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685203 -491.2291 -491.2291 -151.74258 592.55339 -323.948 -723.83312 -491.2291 0 685300 -491.23025 -491.23025 -17.519518 -34.173595 -6.3271625 -12.057796 -491.23025 0 685400 -491.23026 -491.23026 -0.28334979 1.7174414 -1.7029092 -0.86458162 -491.23026 0 685500 -491.23026 -491.23026 -0.87775738 -0.84945685 -0.28560327 -1.498212 -491.23026 0 685600 -491.23026 -491.23026 0.36316252 0.45051018 0.37942629 0.2595511 -491.23026 0 685700 -491.23026 -491.23026 0.045213189 0.15167092 -0.22791363 0.21188228 -491.23026 0 685800 -491.23026 -491.23026 0.0030708145 -0.0197795 0.0049590448 0.024032898 -491.23026 0 685900 -491.23026 -491.23026 0.0020530499 -0.0019591917 0.0061406548 0.0019776866 -491.23026 0 686000 -491.23026 -491.23026 -1.0835601e-06 -1.0653759e-06 -1.1090054e-06 -1.076299e-06 -491.23026 0 686012 -491.23026 -491.23026 1.6489799e-07 6.2911343e-07 -8.1446786e-07 6.8004841e-07 -491.23026 0 Loop time of 27.5294 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.229103843 -491.230262994 -491.230262994 Force two-norm initial, final = 0.807427 1.15745e-09 Force max component initial, final = 0.573245 6.4504e-10 Final line search alpha, max atom move = 1 6.4504e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.005 | 25.005 | 25.005 | 0.0 | 90.83 Neigh | 0.66526 | 0.66526 | 0.66526 | 0.0 | 2.42 Comm | 0.62801 | 0.62801 | 0.62801 | 0.0 | 2.28 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.01 Other | | 1.229 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686012 -491.31665 -491.31665 -178.85218 730.10468 -412.08937 -854.57185 -491.31665 0 686100 -491.31829 -491.31829 24.24253 -40.167815 75.771144 37.124261 -491.31829 0 686200 -491.31831 -491.31831 1.2352564 -2.4682311 3.4917163 2.682284 -491.31831 0 686300 -491.31831 -491.31831 1.2061493 1.3257435 1.0279531 1.2647514 -491.31831 0 686400 -491.31831 -491.31831 0.0037172863 0.021077364 0.026332699 -0.036258203 -491.31831 0 686500 -491.31831 -491.31831 -0.00096530841 -0.00094785019 -0.0012059598 -0.00074211524 -491.31831 0 686600 -491.31831 -491.31831 3.7560285e-06 5.7963272e-06 6.6691326e-06 -1.1973742e-06 -491.31831 0 686681 -491.31831 -491.31831 3.5358287e-07 4.8672276e-07 4.1151769e-07 1.6250815e-07 -491.31831 0 Loop time of 22.8306 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.316649066 -491.318308629 -491.318308629 Force two-norm initial, final = 0.975336 5.2372e-10 Force max component initial, final = 0.67672 3.85283e-10 Final line search alpha, max atom move = 1 3.85283e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.633 | 20.633 | 20.633 | 0.0 | 90.37 Neigh | 0.6733 | 0.6733 | 0.6733 | 0.0 | 2.95 Comm | 0.48671 | 0.48671 | 0.48671 | 0.0 | 2.13 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 0.01 Other | | 1.036 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686681 -491.41133 -491.41133 -195.39141 824.60697 -489.79005 -920.99115 -491.41133 0 686700 -491.413 -491.413 2.5291948 -134.02688 62.932269 78.682199 -491.413 0 686800 -491.41329 -491.41329 -3.795307 -15.698313 -21.13613 25.448522 -491.41329 0 686900 -491.41329 -491.41329 1.8393032 1.5695305 1.7660786 2.1823005 -491.41329 0 687000 -491.41329 -491.41329 0.036415224 1.0247209 0.23247 -1.1479453 -491.41329 0 687100 -491.41329 -491.41329 0.0038182923 0.0064815744 0.030208124 -0.025234821 -491.41329 0 687115 -491.41329 -491.41329 0.0024382114 0.0034936062 0.0050730473 -0.0012520192 -491.41329 0 Loop time of 15.1453 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.41132899 -491.413291636 -491.413291636 Force two-norm initial, final = 1.08134 2.39438e-05 Force max component initial, final = 0.729235 5.27913e-06 Final line search alpha, max atom move = 1 5.27913e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.587 | 13.587 | 13.587 | 0.0 | 89.71 Neigh | 0.62367 | 0.62367 | 0.62367 | 0.0 | 4.12 Comm | 0.23809 | 0.23809 | 0.23809 | 0.0 | 1.57 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.01 Other | | 0.6952 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687115 -491.50381 -491.50381 -190.80384 877.37003 -555.37261 -894.40894 -491.50381 0 687200 -491.50569 -491.50569 -51.624832 -43.904084 -48.310489 -62.659924 -491.50569 0 687300 -491.50572 -491.50572 -0.7977935 -0.62030188 -0.77605167 -0.99702696 -491.50572 0 687400 -491.50572 -491.50572 -0.17620657 -0.25259371 -0.092592069 -0.18343391 -491.50572 0 687500 -491.50572 -491.50572 0.018152431 0.0043210109 0.026356398 0.023779883 -491.50572 0 687600 -491.50572 -491.50572 2.275062e-05 -6.5004747e-05 0.0002851266 -0.00015186999 -491.50572 0 687700 -491.50572 -491.50572 1.2229655e-05 1.3537298e-05 1.2650442e-05 1.0501227e-05 -491.50572 0 687800 -491.50572 -491.50572 5.4030774e-09 2.250415e-08 1.3644265e-08 -1.9939183e-08 -491.50572 0 687816 -491.50572 -491.50572 6.4089632e-08 6.3053262e-08 9.3100367e-08 3.6115268e-08 -491.50572 0 Loop time of 23.9195 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.503810295 -491.505723923 -491.505723923 Force two-norm initial, final = 1.11125 9.42534e-11 Force max component initial, final = 0.708102 7.37157e-11 Final line search alpha, max atom move = 1 7.37157e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.524 | 21.524 | 21.524 | 0.0 | 89.99 Neigh | 0.85603 | 0.85603 | 0.85603 | 0.0 | 3.58 Comm | 0.41645 | 0.41645 | 0.41645 | 0.0 | 1.74 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.00 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.01 Other | | 1.121 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 67 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 : 687816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687816 -491.583 -491.583 -157.47033 881.89809 -599.7227 -754.58638 -491.583 0 687900 -491.58446 -491.58446 38.662739 64.132098 27.11684 24.739277 -491.58446 0 688000 -491.58447 -491.58447 0.93330067 2.0666523 0.38423371 0.34901596 -491.58447 0 688100 -491.58447 -491.58447 -0.55109993 -0.68889053 -0.36732931 -0.59707994 -491.58447 0 688200 -491.58447 -491.58447 0.23130901 0.29421605 -0.081479077 0.48119007 -491.58447 0 688300 -491.58447 -491.58447 -0.0019578272 -0.019906618 0.010864328 0.0031688085 -491.58447 0 688400 -491.58447 -491.58447 0.00013404028 2.4356968e-05 -0.00032135818 0.00069912205 -491.58447 0 688500 -491.58447 -491.58447 -3.4678035e-05 -8.9107635e-06 -5.4740113e-05 -4.0383229e-05 -491.58447 0 688600 -491.58447 -491.58447 1.6487277e-08 -2.426224e-07 4.7193411e-08 2.4489082e-07 -491.58447 0 688692 -491.58447 -491.58447 6.1106213e-08 2.0229048e-08 4.63748e-09 1.5845211e-07 -491.58447 0 Loop time of 29.6472 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 = energy tolerance Energy initial, next-to-last, final = -491.583002426 -491.584468469 -491.584468469 Force two-norm initial, final = 1.05441 1.27062e-10 Force max component initial, final = 0.698117 1.25446e-10 Final line search alpha, max atom move = 1 1.25446e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.458 | 27.458 | 27.458 | 0.0 | 92.62 Neigh | 0.53425 | 0.53425 | 0.53425 | 0.0 | 1.80 Comm | 0.47479 | 0.47479 | 0.47479 | 0.0 | 1.60 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0020173 | 0.0020173 | 0.0020173 | 0.0 | 0.01 Other | | 1.178 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688692 -491.63682 -491.63682 -109.56061 812.11711 -622.46585 -518.33308 -491.63682 0 688700 -491.63739 -491.63739 -22.450421 -65.692776 -32.280691 30.622204 -491.63739 0 688800 -491.6376 -491.6376 -1.1690722 14.312389 -7.7035077 -10.116098 -491.6376 0 688900 -491.63761 -491.63761 2.5329359 -0.6350305 2.895337 5.3385011 -491.63761 0 689000 -491.63761 -491.63761 -0.19959936 2.6169724 1.5211177 -4.7368882 -491.63761 0 689100 -491.63761 -491.63761 -0.23184312 -0.27377841 -0.12871407 -0.2930369 -491.63761 0 689200 -491.63761 -491.63761 -0.21440553 -0.30132747 -0.16958477 -0.17230435 -491.63761 0 689300 -491.63761 -491.63761 0.0024770229 -0.0034660133 0.002602965 0.0082941171 -491.63761 0 689400 -491.63761 -491.63761 -0.00018934301 0.0011301088 0.00058426548 -0.0022824033 -491.63761 0 689491 -491.63761 -491.63761 4.9218993e-09 4.6376841e-07 -3.8527459e-07 -6.3728123e-08 -491.63761 0 Loop time of 27.4514 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.636824338 -491.637613997 -491.637613997 Force two-norm initial, final = 0.91887 5.11678e-10 Force max component initial, final = 0.642819 3.6694e-10 Final line search alpha, max atom move = 1 3.6694e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.729 | 24.729 | 24.729 | 0.0 | 90.08 Neigh | 0.81259 | 0.81259 | 0.81259 | 0.0 | 2.96 Comm | 0.50647 | 0.50647 | 0.50647 | 0.0 | 1.84 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 0.01 Other | | 1.401 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689491 -491.65389 -491.65389 -31.93136 683.73843 -617.32861 -162.2039 -491.65389 0 689500 -491.65408 -491.65408 1.937388 -45.845491 96.482939 -44.825284 -491.65408 0 689600 -491.65412 -491.65412 -1.9108544 -1.5749158 -0.3244557 -3.8331917 -491.65412 0 689700 -491.65412 -491.65412 -0.9840257 -1.9918463 0.77320315 -1.733434 -491.65412 0 689800 -491.65412 -491.65412 -0.13286025 -0.19231606 -0.13314931 -0.073115386 -491.65412 0 689900 -491.65412 -491.65412 0.081229498 0.070511519 -0.44640193 0.61957891 -491.65412 0 690000 -491.65412 -491.65412 0.0086021118 -0.0011801668 0.04855733 -0.021570828 -491.65412 0 690100 -491.65412 -491.65412 0.0053676475 -0.0044275561 0.0059075643 0.014622934 -491.65412 0 690200 -491.65412 -491.65412 -4.6819885e-05 0.00079072643 -0.00013475723 -0.00079642885 -491.65412 0 690248 -491.65412 -491.65412 0.0027445835 -0.0032870384 0.0095017256 0.0020190635 -491.65412 0 Loop time of 25.3917 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.653885347 -491.654116674 -491.654116674 Force two-norm initial, final = 0.742301 8.25086e-06 Force max component initial, final = 0.541168 7.52227e-06 Final line search alpha, max atom move = 1 7.52227e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.157 | 23.157 | 23.157 | 0.0 | 91.20 Neigh | 0.36034 | 0.36034 | 0.36034 | 0.0 | 1.42 Comm | 0.44996 | 0.44996 | 0.44996 | 0.0 | 1.77 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.01 Other | | 1.423 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 690248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690248 -491.62562 -491.62562 60.920547 496.28058 -585.41198 271.89304 -491.62562 0 690300 -491.6259 -491.6259 1.005909 -6.191372 6.8183383 2.3907605 -491.6259 0 690400 -491.62591 -491.62591 1.264061 1.3566133 1.77638 0.65918973 -491.62591 0 690500 -491.62591 -491.62591 0.50239916 -0.9059295 0.39383661 2.0192904 -491.62591 0 690600 -491.62591 -491.62591 0.14029014 -0.69026061 0.078007963 1.0331231 -491.62591 0 690700 -491.62591 -491.62591 0.26616523 0.65517781 -0.079037108 0.222355 -491.62591 0 690800 -491.62591 -491.62591 0.11576939 0.1558668 0.21588794 -0.02444658 -491.62591 0 690900 -491.62591 -491.62591 0.02942432 0.018257449 0.068580692 0.0014348183 -491.62591 0 691000 -491.62591 -491.62591 -0.0013160756 -0.0020358508 0.0015321189 -0.003444495 -491.62591 0 691100 -491.62591 -491.62591 -7.1670514e-05 -0.00016786098 0.00022787741 -0.00027502797 -491.62591 0 Loop time of 28.4167 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.625622075 -491.625910007 -491.625910007 Force two-norm initial, final = 0.649591 5.1534e-07 Force max component initial, final = 0.463336 2.17668e-07 Final line search alpha, max atom move = 1 2.17668e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.266 | 26.266 | 26.266 | 0.0 | 92.43 Neigh | 0.30503 | 0.30503 | 0.30503 | 0.0 | 1.07 Comm | 0.5504 | 0.5504 | 0.5504 | 0.0 | 1.94 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.001976 | 0.001976 | 0.001976 | 0.0 | 0.01 Other | | 1.292 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9243 ave 9243 max 9243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 691100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691100 -491.54847 -491.54847 158.36746 261.28267 -529.3814 743.20112 -491.54847 0 691200 -491.54975 -491.54975 -3.0796824 -2.3825341 -2.6371279 -4.2193852 -491.54975 0 691300 -491.54976 -491.54976 0.086839946 1.3722462 -0.19562398 -0.91610233 -491.54976 0 691400 -491.54976 -491.54976 -0.11158976 -0.57600817 0.19372916 0.047509733 -491.54976 0 691500 -491.54976 -491.54976 0.00089740058 -0.022535569 0.030699124 -0.0054713533 -491.54976 0 691600 -491.54976 -491.54976 -8.2444175e-05 0.00064473366 -7.8690319e-06 -0.00088419716 -491.54976 0 691679 -491.54976 -491.54976 -9.2300793e-07 5.4852903e-07 -1.4161959e-06 -1.9013569e-06 -491.54976 0 Loop time of 19.4407 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 = -491.548467152 -491.549756143 -491.549756143 Force two-norm initial, final = 0.779102 4.29177e-09 Force max component initial, final = 0.588241 1.50476e-09 Final line search alpha, max atom move = 1 1.50476e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.613 | 17.613 | 17.613 | 0.0 | 90.60 Neigh | 0.40625 | 0.40625 | 0.40625 | 0.0 | 2.09 Comm | 0.5339 | 0.5339 | 0.5339 | 0.0 | 2.75 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.01 Other | | 0.8859 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 691679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691679 -491.42504 -491.42504 253.419 8.3821396 -456.66526 1208.5401 -491.42504 0 691700 -491.42779 -491.42779 -79.077311 -58.315406 -177.06917 -1.8473551 -491.42779 0 691800 -491.42819 -491.42819 -0.35421613 1.3705392 -0.50534868 -1.9278389 -491.42819 0 691900 -491.4282 -491.4282 1.0648051 1.7802445 0.15756137 1.2566093 -491.4282 0 692000 -491.4282 -491.4282 -0.36179046 -0.058419346 -0.40511575 -0.62183629 -491.4282 0 692100 -491.4282 -491.4282 0.046175865 0.12161178 -0.23788374 0.25479956 -491.4282 0 692200 -491.4282 -491.4282 0.001069206 0.0075873727 -0.004842679 0.00046292433 -491.4282 0 692300 -491.4282 -491.4282 0.00051604506 0.00065699643 0.00099804143 -0.00010690267 -491.4282 0 692400 -491.4282 -491.4282 -1.8248125e-06 -3.7934575e-06 -5.0001513e-06 3.3191712e-06 -491.4282 0 692402 -491.4282 -491.4282 1.7542048e-06 -9.2315561e-06 1.2188835e-05 2.3053359e-06 -491.4282 0 Loop time of 24.5409 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.425037811 -491.428200153 -491.428200153 Force two-norm initial, final = 1.07495 1.27571e-08 Force max component initial, final = 0.956642 9.65094e-09 Final line search alpha, max atom move = 1 9.65094e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.089 | 22.089 | 22.089 | 0.0 | 90.01 Neigh | 0.60308 | 0.60308 | 0.60308 | 0.0 | 2.46 Comm | 0.46708 | 0.46708 | 0.46708 | 0.0 | 1.90 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0017083 | 0.0017083 | 0.0017083 | 0.0 | 0.01 Other | | 1.379 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 692402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692402 -491.26345 -491.26345 340.29915 -229.00045 -374.41786 1624.3157 -491.26345 0 692500 -491.26889 -491.26889 -7.0716464 -2.6760941 -6.7490487 -11.789796 -491.26889 0 692600 -491.2689 -491.2689 0.31259256 -0.46278994 0.56472645 0.83584118 -491.2689 0 692700 -491.2689 -491.2689 -0.084748986 0.45223298 -0.51366163 -0.1928183 -491.2689 0 692800 -491.2689 -491.2689 -0.014452362 0.018623728 0.013463383 -0.075444198 -491.2689 0 692873 -491.2689 -491.2689 9.6839491e-05 0.00054009021 -0.0005816741 0.00033210237 -491.2689 0 Loop time of 16.4562 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 = -491.263453428 -491.268901774 -491.268901774 Force two-norm initial, final = 1.40239 7.58161e-07 Force max component initial, final = 1.28594 4.60626e-07 Final line search alpha, max atom move = 1 4.60626e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.439 | 14.439 | 14.439 | 0.0 | 87.74 Neigh | 0.84589 | 0.84589 | 0.84589 | 0.0 | 5.14 Comm | 0.28 | 0.28 | 0.28 | 0.0 | 1.70 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.01 Other | | 0.8902 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692873 -491.07547 -491.07547 403.13825 -435.30757 -292.02279 1936.7451 -491.07547 0 692900 -491.08226 -491.08226 58.111538 28.698123 87.63311 58.003382 -491.08226 0 693000 -491.08292 -491.08292 -27.141861 -40.98473 -31.216681 -9.2241728 -491.08292 0 693100 -491.08293 -491.08293 -5.0954074 -4.7115222 -6.1677559 -4.4069441 -491.08293 0 693200 -491.08294 -491.08294 0.34484365 2.8104413 0.1728159 -1.9487263 -491.08294 0 693300 -491.08294 -491.08294 0.1390054 0.073601272 0.11733016 0.22608476 -491.08294 0 693400 -491.08294 -491.08294 -0.0017625581 0.0033827743 -0.022923858 0.01425341 -491.08294 0 693500 -491.08294 -491.08294 -1.2721203e-05 -0.00011351664 0.00018120288 -0.00010584985 -491.08294 0 693600 -491.08294 -491.08294 7.5413297e-06 4.693162e-06 1.1794234e-05 6.1365932e-06 -491.08294 0 693696 -491.08294 -491.08294 -6.2270177e-08 -3.2850168e-08 -3.016989e-08 -1.2379047e-07 -491.08294 0 Loop time of 28.4591 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.075470504 -491.082935739 -491.082935739 Force two-norm initial, final = 1.67085 1.1774e-10 Force max component initial, final = 1.5336 9.80012e-11 Final line search alpha, max atom move = 1 9.80012e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.367 | 25.367 | 25.367 | 0.0 | 89.14 Neigh | 1.2982 | 1.2982 | 1.2982 | 0.0 | 4.56 Comm | 0.63119 | 0.63119 | 0.63119 | 0.0 | 2.22 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 0.01 Other | | 1.16 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693696 -490.87388 -490.87388 437.90693 -589.15218 -219.27763 2122.1506 -490.87388 0 693700 -490.87954 -490.87954 431.28976 831.10563 -117.97768 580.74132 -490.87954 0 693800 -490.88254 -490.88254 5.9933165 6.1101387 5.7486237 6.121187 -490.88254 0 693900 -490.88257 -490.88257 -0.089604102 -0.095479846 1.4055692 -1.5789017 -490.88257 0 694000 -490.88257 -490.88257 -1.8033461 -1.6105818 -1.4603858 -2.3390707 -490.88257 0 694100 -490.88258 -490.88258 0.69943087 0.5662729 1.1098498 0.42216994 -490.88258 0 694200 -490.88258 -490.88258 0.0031284319 0.0001204922 0.016061471 -0.0067966675 -490.88258 0 694210 -490.88258 -490.88258 0.003312289 0.015529058 0.0031237052 -0.0087158962 -490.88258 0 Loop time of 17.8781 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.873879491 -490.882575182 -490.882575182 Force two-norm initial, final = 1.84091 1.46804e-05 Force max component initial, final = 1.68082 1.23059e-05 Final line search alpha, max atom move = 1 1.23059e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.85 | 15.85 | 15.85 | 0.0 | 88.66 Neigh | 0.84452 | 0.84452 | 0.84452 | 0.0 | 4.72 Comm | 0.423 | 0.423 | 0.423 | 0.0 | 2.37 Output | 0.016649 | 0.016649 | 0.016649 | 0.0 | 0.09 Modify | 0.017525 | 0.017525 | 0.017525 | 0.0 | 0.10 Other | | 0.726 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694210 -490.67051 -490.67051 452.25633 -679.07354 -154.62535 2190.4679 -490.67051 0 694300 -490.67943 -490.67943 -0.71995866 13.980222 -5.209399 -10.930699 -490.67943 0 694400 -490.67947 -490.67947 2.1805291 7.9947636 2.9745548 -4.4277311 -490.67947 0 694500 -490.67948 -490.67948 0.63978585 1.7401026 1.4847699 -1.305515 -490.67948 0 694600 -490.67948 -490.67948 -0.71592139 -2.9306962 0.16497008 0.61796195 -490.67948 0 694700 -490.67948 -490.67948 -0.0060007219 0.10364331 -0.0094627355 -0.11218274 -490.67948 0 694800 -490.67948 -490.67948 -0.022275555 -0.02727335 -0.054329101 0.014775786 -490.67948 0 694900 -490.67948 -490.67948 0.0097788624 0.004676996 0.010456653 0.014202938 -490.67948 0 695000 -490.67948 -490.67948 -3.5454373e-06 1.3362835e-05 1.0909844e-05 -3.4908991e-05 -490.67948 0 695100 -490.67948 -490.67948 -5.425741e-08 -9.5460107e-08 -9.0886481e-08 2.3574359e-08 -490.67948 0 695200 -490.67948 -490.67948 3.9299497e-09 -1.1090096e-08 1.1443019e-08 1.1436926e-08 -490.67948 0 695204 -490.67948 -490.67948 -1.3621401e-09 2.4436839e-10 2.4241713e-09 -6.7549601e-09 -490.67948 0 Loop time of 34.2423 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.67051001 -490.679481489 -490.679481489 Force two-norm initial, final = 1.90922 9.88925e-12 Force max component initial, final = 1.73541 5.35058e-12 Final line search alpha, max atom move = 1 5.35058e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.75 | 30.75 | 30.75 | 0.0 | 89.80 Neigh | 1.1746 | 1.1746 | 1.1746 | 0.0 | 3.43 Comm | 0.67465 | 0.67465 | 0.67465 | 0.0 | 1.97 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0022929 | 0.0022929 | 0.0022929 | 0.0 | 0.01 Other | | 1.641 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 112 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695204 -490.62796 -490.62796 114.1191 -4.6188128 -198.37553 545.35164 -490.62796 0 695300 -490.62851 -490.62851 1.1701263 1.0663327 -5.3312672 7.7753135 -490.62851 0 695400 -490.62851 -490.62851 -0.38630782 1.0682596 -0.86900378 -1.3581793 -490.62851 0 695500 -490.62851 -490.62851 0.24691796 0.0209148 0.34010235 0.37973673 -490.62851 0 695600 -490.62851 -490.62851 -0.031222977 -0.042015704 -0.038750677 -0.012902549 -490.62851 0 695700 -490.62851 -490.62851 -3.2171146e-05 0.0002095273 -8.6435629e-05 -0.0002196051 -490.62851 0 695764 -490.62851 -490.62851 -8.1118078e-07 -1.3125128e-06 -9.8339816e-08 -1.0226897e-06 -490.62851 0 Loop time of 18.9703 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.627955519 -490.628513481 -490.628513481 Force two-norm initial, final = 0.480847 2.93187e-09 Force max component initial, final = 0.432183 1.04022e-09 Final line search alpha, max atom move = 1 1.04022e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.093 | 17.093 | 17.093 | 0.0 | 90.11 Neigh | 0.53928 | 0.53928 | 0.53928 | 0.0 | 2.84 Comm | 0.37842 | 0.37842 | 0.37842 | 0.0 | 1.99 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.11 Other | | 0.9372 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 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 : 695764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695764 -490.41889 -490.41889 452.93072 -710.99006 -140.25885 2210.0411 -490.41889 0 695800 -490.42716 -490.42716 -24.752616 -55.929445 31.002142 -49.330546 -490.42716 0 695900 -490.42769 -490.42769 2.1826015 2.5966963 -4.3954797 8.3465879 -490.42769 0 696000 -490.4277 -490.4277 1.9876604 0.8808118 5.2461659 -0.16399642 -490.4277 0 696100 -490.4277 -490.4277 -0.17215684 -0.12076031 0.10640387 -0.50211409 -490.4277 0 696200 -490.4277 -490.4277 0.0053227072 -0.023814072 -0.066646148 0.10642834 -490.4277 0 696300 -490.4277 -490.4277 0.059006441 0.081952822 0.04791441 0.047152089 -490.4277 0 696400 -490.4277 -490.4277 0.0023873002 -0.00093477328 0.0020495494 0.0060471244 -490.4277 0 696476 -490.4277 -490.4277 -0.0092965143 -0.0053768659 -0.010310426 -0.012202251 -490.4277 0 Loop time of 24.695 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 = energy tolerance Energy initial, next-to-last, final = -490.418891328 -490.427699453 -490.427699453 Force two-norm initial, final = 1.9297 1.33921e-05 Force max component initial, final = 1.75156 9.66915e-06 Final line search alpha, max atom move = 1 9.66915e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.3 | 22.3 | 22.3 | 0.0 | 90.30 Neigh | 0.79822 | 0.79822 | 0.79822 | 0.0 | 3.23 Comm | 0.49113 | 0.49113 | 0.49113 | 0.0 | 1.99 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0016525 | 0.0016525 | 0.0016525 | 0.0 | 0.01 Other | | 1.104 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696476 -490.23626 -490.23626 416.13389 -697.74001 -101.79013 2047.9318 -490.23626 0 696500 -490.24301 -490.24301 23.021698 11.831274 23.149896 34.083924 -490.24301 0 696600 -490.24366 -490.24366 0.54774972 5.0761368 -13.752643 10.319756 -490.24366 0 696700 -490.24367 -490.24367 0.80179847 1.3972623 0.29284535 0.71528777 -490.24367 0 696800 -490.24367 -490.24367 -0.11239405 -0.001334474 -0.12702344 -0.20882423 -490.24367 0 696836 -490.24367 -490.24367 0.00076854662 -0.043594699 0.060200429 -0.01430009 -490.24367 0 Loop time of 12.835 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.236256166 -490.243667798 -490.243667798 Force two-norm initial, final = 1.79536 9.91637e-05 Force max component initial, final = 1.62357 4.77363e-05 Final line search alpha, max atom move = 1 4.77363e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.234 | 11.234 | 11.234 | 0.0 | 87.53 Neigh | 0.77753 | 0.77753 | 0.77753 | 0.0 | 6.06 Comm | 0.28404 | 0.28404 | 0.28404 | 0.0 | 2.21 Output | 0.016564 | 0.016564 | 0.016564 | 0.0 | 0.13 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.01 Other | | 0.5221 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696836 -490.0764 -490.0764 365.7721 -645.40203 -71.222796 1813.9411 -490.0764 0 696900 -490.08201 -490.08201 21.866943 104.85306 -47.431523 8.1792926 -490.08201 0 697000 -490.08212 -490.08212 1.8346645 4.0315667 -3.1145035 4.5869301 -490.08212 0 697100 -490.08212 -490.08212 -2.3225815 -0.52386591 -2.4893785 -3.9545001 -490.08212 0 697200 -490.08212 -490.08212 1.3942307 3.2601151 1.138778 -0.21620108 -490.08212 0 697300 -490.08212 -490.08212 0.035697494 0.034695343 0.0075785602 0.064818578 -490.08212 0 697400 -490.08212 -490.08212 0.0010089043 0.0012021027 -0.00028518576 0.0021097958 -490.08212 0 697500 -490.08212 -490.08212 2.6565733e-06 6.7018301e-06 -7.2283943e-06 8.4962843e-06 -490.08212 0 697600 -490.08212 -490.08212 -3.2574086e-07 -4.2903077e-07 -1.9137829e-07 -3.5681351e-07 -490.08212 0 697636 -490.08212 -490.08212 4.460626e-09 6.0351207e-09 5.4334832e-09 1.913274e-09 -490.08212 0 Loop time of 27.5526 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.076397682 -490.082120222 -490.082120222 Force two-norm initial, final = 1.5957 1.83384e-11 Force max component initial, final = 1.43848 4.78808e-12 Final line search alpha, max atom move = 1 4.78808e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.852 | 24.852 | 24.852 | 0.0 | 90.20 Neigh | 0.89944 | 0.89944 | 0.89944 | 0.0 | 3.26 Comm | 0.49416 | 0.49416 | 0.49416 | 0.0 | 1.79 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 0.01 Other | | 1.305 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697636 -489.94318 -489.94318 308.85772 -550.90341 -47.419807 1524.8964 -489.94318 0 697700 -489.94711 -489.94711 35.30153 32.838267 19.029656 54.036668 -489.94711 0 697800 -489.94718 -489.94718 -1.6407151 -7.0146361 1.012092 1.0803986 -489.94718 0 697900 -489.94718 -489.94718 -0.15912681 0.024868322 -0.59043833 0.088189595 -489.94718 0 698000 -489.94718 -489.94718 -0.032445266 0.15379592 0.13805102 -0.38918274 -489.94718 0 698100 -489.94718 -489.94718 0.054180286 -0.13859539 0.078827606 0.22230864 -489.94718 0 698200 -489.94718 -489.94718 0.047000314 0.03655308 0.055456587 0.048991274 -489.94718 0 698300 -489.94718 -489.94718 0.0027586942 0.0010428274 0.0055798165 0.0016534388 -489.94718 0 698400 -489.94718 -489.94718 0.00063988911 0.00072149063 0.00059415357 0.00060402313 -489.94718 0 698500 -489.94718 -489.94718 -3.3368108e-07 -1.6618403e-06 1.053111e-06 -3.9231388e-07 -489.94718 0 698535 -489.94718 -489.94718 -7.1720128e-08 -4.3574263e-07 -2.3601653e-07 4.5659877e-07 -489.94718 0 Loop time of 30.8093 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.943178095 -489.947178703 -489.947178703 Force two-norm initial, final = 1.34279 5.42073e-10 Force max component initial, final = 1.20958 3.6215e-10 Final line search alpha, max atom move = 1 3.6215e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.993 | 27.993 | 27.993 | 0.0 | 90.86 Neigh | 0.7927 | 0.7927 | 0.7927 | 0.0 | 2.57 Comm | 0.55016 | 0.55016 | 0.55016 | 0.0 | 1.79 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.0021496 | 0.0021496 | 0.0021496 | 0.0 | 0.01 Other | | 1.47 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698535 -489.8392 -489.8392 240.4437 -445.18015 -30.693947 1197.2052 -489.8392 0 698600 -489.84161 -489.84161 -2.0538606 -5.0115943 2.9192765 -4.0692639 -489.84161 0 698700 -489.84166 -489.84166 -0.68585058 4.050252 -2.6797295 -3.4280742 -489.84166 0 698800 -489.84166 -489.84166 0.62891212 1.9354093 0.94518199 -0.99385492 -489.84166 0 698900 -489.84166 -489.84166 -0.068150438 0.33191847 -0.92825361 0.39188383 -489.84166 0 699000 -489.84166 -489.84166 -0.087369848 -0.10203727 -0.082870196 -0.077202081 -489.84166 0 699100 -489.84166 -489.84166 0.0045988376 0.0044684893 0.0033771763 0.0059508473 -489.84166 0 699200 -489.84166 -489.84166 -0.0006906294 0.00019790991 -0.00057411219 -0.0016956859 -489.84166 0 699300 -489.84166 -489.84166 -3.3394459e-07 4.4600101e-06 4.3324023e-06 -9.7942461e-06 -489.84166 0 699400 -489.84166 -489.84166 -9.1617463e-09 -1.7617359e-07 1.7893529e-07 -3.024694e-08 -489.84166 0 699469 -489.84166 -489.84166 4.1722718e-09 3.7495962e-09 4.161499e-09 4.6057201e-09 -489.84166 0 Loop time of 31.7816 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.839204867 -489.841657735 -489.841657735 Force two-norm initial, final = 1.05713 9.89277e-12 Force max component initial, final = 0.949857 3.65392e-12 Final line search alpha, max atom move = 1 3.65392e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.166 | 29.166 | 29.166 | 0.0 | 91.77 Neigh | 0.66522 | 0.66522 | 0.66522 | 0.0 | 2.09 Comm | 0.62574 | 0.62574 | 0.62574 | 0.0 | 1.97 Output | 0.020952 | 0.020952 | 0.020952 | 0.0 | 0.07 Modify | 0.0021737 | 0.0021737 | 0.0021737 | 0.0 | 0.01 Other | | 1.301 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699469 -489.76624 -489.76624 171.10025 -311.46913 -17.780025 842.54991 -489.76624 0 699500 -489.76738 -489.76738 -52.292957 -112.70627 -29.271015 -14.901581 -489.76738 0 699600 -489.76746 -489.76746 2.4086368 3.3879528 0.85186364 2.986094 -489.76746 0 699700 -489.76746 -489.76746 -0.43095241 0.27695523 -1.7728083 0.20299578 -489.76746 0 699800 -489.76746 -489.76746 -0.065874548 -0.23980039 0.4210831 -0.37890636 -489.76746 0 699900 -489.76746 -489.76746 -0.0078548123 -0.0063083546 -0.012134736 -0.005121346 -489.76746 0 700000 -489.76746 -489.76746 -0.00011658702 -0.00060924377 0.00049088441 -0.00023140169 -489.76746 0 700100 -489.76746 -489.76746 -4.4443422e-06 -1.5497173e-05 2.6739065e-05 -2.4574919e-05 -489.76746 0 700200 -489.76746 -489.76746 -6.6420953e-07 -8.2634389e-07 -7.1446686e-07 -4.5181784e-07 -489.76746 0 700259 -489.76746 -489.76746 8.4605553e-09 2.9460483e-08 -3.0401736e-08 2.6322919e-08 -489.76746 0 Loop time of 26.6989 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.766242972 -489.767464822 -489.767464822 Force two-norm initial, final = 0.743534 4.52584e-11 Force max component initial, final = 0.668594 2.41271e-11 Final line search alpha, max atom move = 1 2.41271e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.432 | 24.432 | 24.432 | 0.0 | 91.51 Neigh | 0.49619 | 0.49619 | 0.49619 | 0.0 | 1.86 Comm | 0.53715 | 0.53715 | 0.53715 | 0.0 | 2.01 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 0.01 Other | | 1.231 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70962 ave 70962 max 70962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70962 Ave neighs/atom = 611.741 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 : 700259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700259 -489.72531 -489.72531 96.91492 -177.71991 -8.8543057 477.31898 -489.72531 0 700300 -489.72569 -489.72569 8.5819371 32.714136 -8.6720359 1.7037107 -489.72569 0 700400 -489.72571 -489.72571 -0.24307233 0.24244972 -0.23904413 -0.73262257 -489.72571 0 700500 -489.72571 -489.72571 -0.61437207 -0.20764368 -0.72411646 -0.91135606 -489.72571 0 700600 -489.72571 -489.72571 -0.0021214981 -0.0033554707 -0.0015905381 -0.0014184854 -489.72571 0 700700 -489.72571 -489.72571 -2.6806389e-07 8.3867478e-08 -1.6428776e-06 7.5481846e-07 -489.72571 0 700800 -489.72571 -489.72571 2.3687338e-07 1.5028891e-07 4.2716366e-07 1.3316758e-07 -489.72571 0 700900 -489.72571 -489.72571 -1.2501378e-09 -4.618201e-09 7.5991584e-10 1.078717e-10 -489.72571 0 700921 -489.72571 -489.72571 1.8862166e-09 2.9836831e-09 9.7681509e-11 2.5772851e-09 -489.72571 0 Loop time of 22.3701 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.725308259 -489.72570944 -489.72570944 Force two-norm initial, final = 0.421761 4.10158e-12 Force max component initial, final = 0.378818 2.36824e-12 Final line search alpha, max atom move = 1 2.36824e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.608 | 20.608 | 20.608 | 0.0 | 92.12 Neigh | 0.35072 | 0.35072 | 0.35072 | 0.0 | 1.57 Comm | 0.30685 | 0.30685 | 0.30685 | 0.0 | 1.37 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.10 Other | | 1.082 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70922 ave 70922 max 70922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70922 Ave neighs/atom = 611.397 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 : 700921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700921 -489.71696 -489.71696 17.324048 -37.442265 -5.124447 94.538856 -489.71696 0 701000 -489.71699 -489.71699 -0.61584765 -2.6112821 0.31462878 0.44911032 -489.71699 0 701100 -489.71699 -489.71699 -0.85325575 -0.97333019 0.33781859 -1.9242556 -489.71699 0 701200 -489.71699 -489.71699 -0.35609315 -0.43791716 -0.88881347 0.25845118 -489.71699 0 701300 -489.71699 -489.71699 -0.00057075492 -0.017002608 -0.0026282075 0.01791855 -489.71699 0 701400 -489.71699 -489.71699 2.5347271e-05 -0.00040439402 0.00030647045 0.00017396539 -489.71699 0 701500 -489.71699 -489.71699 1.9626393e-05 1.4060292e-05 2.7553665e-05 1.7265222e-05 -489.71699 0 701600 -489.71699 -489.71699 5.6628331e-08 4.0658448e-08 1.105518e-07 1.867475e-08 -489.71699 0 701608 -489.71699 -489.71699 6.7808038e-08 1.4349877e-07 1.245767e-07 -6.4651354e-08 -489.71699 0 Loop time of 22.9489 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 = -489.716955178 -489.716990147 -489.716990147 Force two-norm initial, final = 0.0883315 1.62575e-10 Force max component initial, final = 0.075035 1.13897e-10 Final line search alpha, max atom move = 1 1.13897e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.08 | 21.08 | 21.08 | 0.0 | 91.86 Neigh | 0.14527 | 0.14527 | 0.14527 | 0.0 | 0.63 Comm | 0.49406 | 0.49406 | 0.49406 | 0.0 | 2.15 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.01 Other | | 1.228 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70926 ave 70926 max 70926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70926 Ave neighs/atom = 611.431 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 : 701608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701608 -489.74126 -489.74126 -53.7743 106.51186 4.6142325 -272.44899 -489.74126 0 701700 -489.7414 -489.7414 2.9152015 -7.2961116 10.207471 5.834245 -489.7414 0 701800 -489.7414 -489.7414 2.6390473 1.7603127 1.9454451 4.2113843 -489.7414 0 701900 -489.7414 -489.7414 -0.34209532 -2.742193 -0.97695153 2.6928586 -489.7414 0 702000 -489.7414 -489.7414 0.019061621 0.059089626 -0.019989205 0.018084443 -489.7414 0 702100 -489.7414 -489.7414 0.00075487127 -0.00061794646 0.0019018315 0.00098072875 -489.7414 0 702200 -489.7414 -489.7414 -0.0051999961 -0.0057684633 -0.0037721115 -0.0060594135 -489.7414 0 702300 -489.7414 -489.7414 -1.6496827e-06 -0.0013065612 -0.00017764818 0.0014792603 -489.7414 0 702400 -489.7414 -489.7414 5.2682844e-08 6.8348397e-07 -6.7715088e-07 1.5171545e-07 -489.7414 0 702500 -489.7414 -489.7414 3.4529971e-08 1.1083753e-08 3.2529685e-08 5.9976474e-08 -489.7414 0 702600 -489.7414 -489.7414 -3.5889801e-09 -3.9571288e-08 -5.702279e-08 8.5827138e-08 -489.7414 0 702667 -489.7414 -489.7414 5.61213e-09 1.1695697e-08 6.9898463e-09 -1.8491531e-09 -489.7414 0 Loop time of 35.4198 on 1 procs for 1059 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.741256447 -489.741403174 -489.741403174 Force two-norm initial, final = 0.243158 1.57439e-11 Force max component initial, final = 0.216244 9.28231e-12 Final line search alpha, max atom move = 1 9.28231e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.821 | 32.821 | 32.821 | 0.0 | 92.66 Neigh | 0.23701 | 0.23701 | 0.23701 | 0.0 | 0.67 Comm | 0.67454 | 0.67454 | 0.67454 | 0.0 | 1.90 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.00 Modify | 0.018668 | 0.018668 | 0.018668 | 0.0 | 0.05 Other | | 1.668 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70958 ave 70958 max 70958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70958 Ave neighs/atom = 611.707 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 : 702667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702667 -489.79793 -489.79793 -128.06264 242.27324 8.8126852 -635.27386 -489.79793 0 702700 -489.79858 -489.79858 13.014599 16.53664 27.33393 -4.8267717 -489.79858 0 702800 -489.79865 -489.79865 -4.6077058 -0.35613741 -8.7931254 -4.6738547 -489.79865 0 702900 -489.79865 -489.79865 0.42266851 0.53199666 -0.072599864 0.80860872 -489.79865 0 703000 -489.79865 -489.79865 0.2405369 0.45931056 0.085950251 0.17634989 -489.79865 0 703100 -489.79865 -489.79865 0.0099921602 0.0086088801 0.012361122 0.0090064781 -489.79865 0 703189 -489.79865 -489.79865 -3.0054865e-06 3.9625543e-06 -8.4076946e-06 -4.5713191e-06 -489.79865 0 Loop time of 17.9495 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 = -489.79793113 -489.798653564 -489.798653564 Force two-norm initial, final = 0.562597 8.75809e-09 Force max component initial, final = 0.5042 6.6725e-09 Final line search alpha, max atom move = 1 6.6725e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.034 | 16.034 | 16.034 | 0.0 | 89.33 Neigh | 0.60859 | 0.60859 | 0.60859 | 0.0 | 3.39 Comm | 0.48695 | 0.48695 | 0.48695 | 0.0 | 2.71 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.8181 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70986 ave 70986 max 70986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70986 Ave neighs/atom = 611.948 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703189 -489.88617 -489.88617 -195.55426 367.80613 20.456736 -974.92565 -489.88617 0 703200 -489.88749 -489.88749 65.241356 -47.978812 162.46663 81.236251 -489.88749 0 703300 -489.88787 -489.88787 6.4569274 17.58909 4.2676016 -2.4859088 -489.88787 0 703400 -489.88788 -489.88788 4.8999969 4.8869535 3.3359055 6.4771318 -489.88788 0 703500 -489.88788 -489.88788 0.45233423 0.37693274 1.5436554 -0.56358543 -489.88788 0 703600 -489.88788 -489.88788 0.18682666 0.17996503 0.13757367 0.24294127 -489.88788 0 703700 -489.88788 -489.88788 0.0072556779 0.02678091 0.012137699 -0.017151575 -489.88788 0 703800 -489.88788 -489.88788 0.014477521 -0.0074826356 0.02428389 0.026631308 -489.88788 0 703900 -489.88788 -489.88788 0.0044135104 0.0039454872 0.0047750442 0.0045199999 -489.88788 0 703975 -489.88788 -489.88788 5.949309e-07 -2.1341659e-06 1.4257458e-06 2.4932128e-06 -489.88788 0 Loop time of 27.2272 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.88617286 -489.887882988 -489.887882988 Force two-norm initial, final = 0.8623 3.20326e-09 Force max component initial, final = 0.773696 1.97871e-09 Final line search alpha, max atom move = 1 1.97871e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.215 | 24.215 | 24.215 | 0.0 | 88.94 Neigh | 1.1928 | 1.1928 | 1.1928 | 0.0 | 4.38 Comm | 0.5767 | 0.5767 | 0.5767 | 0.0 | 2.12 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 0.01 Other | | 1.24 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71014 ave 71014 max 71014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71014 Ave neighs/atom = 612.19 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703975 -490.00459 -490.00459 -262.17908 476.91543 33.842816 -1297.2955 -490.00459 0 704000 -490.00722 -490.00722 -36.858746 9.72778 96.531761 -216.83578 -490.00722 0 704100 -490.00762 -490.00762 6.9377132 15.976929 4.3136901 0.52252002 -490.00762 0 704200 -490.00764 -490.00764 1.6631803 2.1396549 4.6406578 -1.7907717 -490.00764 0 704300 -490.00764 -490.00764 -1.1337882 0.51764317 -5.4036196 1.4846119 -490.00764 0 704400 -490.00764 -490.00764 -0.58559619 -0.56413253 -0.7626364 -0.43001964 -490.00764 0 704500 -490.00764 -490.00764 0.0051540329 -0.015759382 0.047250165 -0.016028685 -490.00764 0 704600 -490.00764 -490.00764 -0.0092721006 -0.011001222 -0.0094594892 -0.0073555904 -490.00764 0 704700 -490.00764 -490.00764 -0.00037938958 -0.0034979906 0.0026761163 -0.00031629452 -490.00764 0 704800 -490.00764 -490.00764 1.4432448e-07 1.2401893e-07 1.386549e-07 1.7029961e-07 -490.00764 0 704900 -490.00764 -490.00764 4.8210486e-09 4.4699467e-09 -1.2785297e-08 2.2778496e-08 -490.00764 0 704901 -490.00764 -490.00764 1.1890921e-08 1.9737312e-08 1.77171e-08 -1.78165e-09 -490.00764 0 Loop time of 31.8063 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.004589098 -490.007636383 -490.007636383 Force two-norm initial, final = 1.14382 2.329e-11 Force max component initial, final = 1.02937 1.56558e-11 Final line search alpha, max atom move = 1 1.56558e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.684 | 28.684 | 28.684 | 0.0 | 90.18 Neigh | 0.85858 | 0.85858 | 0.85858 | 0.0 | 2.70 Comm | 0.713 | 0.713 | 0.713 | 0.0 | 2.24 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.00213 | 0.00213 | 0.00213 | 0.0 | 0.01 Other | | 1.548 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704901 -490.151 -490.151 -320.63384 566.50998 51.734572 -1580.1461 -490.151 0 705000 -490.15554 -490.15554 49.777621 64.405123 15.656952 69.270787 -490.15554 0 705100 -490.1556 -490.1556 3.5263798 0.39334358 -1.4282734 11.614069 -490.1556 0 705200 -490.15561 -490.15561 -0.93834823 2.0549302 -2.1848812 -2.6850936 -490.15561 0 705300 -490.15561 -490.15561 0.95540618 0.22536324 2.7222267 -0.081371389 -490.15561 0 705400 -490.15561 -490.15561 -0.01693299 -0.20806011 0.41832906 -0.26106793 -490.15561 0 705500 -490.15561 -490.15561 0.041161347 0.072970739 0.054953527 -0.0044402252 -490.15561 0 705594 -490.15561 -490.15561 -0.0005609022 -0.0011035393 -0.0025562358 0.0019770685 -490.15561 0 Loop time of 24.1967 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.150995354 -490.155606467 -490.155606467 Force two-norm initial, final = 1.38996 4.81896e-06 Force max component initial, final = 1.25356 2.02755e-06 Final line search alpha, max atom move = 1 2.02755e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.761 | 21.761 | 21.761 | 0.0 | 89.93 Neigh | 0.94756 | 0.94756 | 0.94756 | 0.0 | 3.92 Comm | 0.52631 | 0.52631 | 0.52631 | 0.0 | 2.18 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.01 Other | | 0.9601 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705594 -490.32221 -490.32221 -369.08399 629.99876 78.05493 -1815.3057 -490.32221 0 705600 -490.32635 -490.32635 -146.67092 -230.61799 -316.77209 107.3773 -490.32635 0 705700 -490.32838 -490.32838 -67.001071 -92.019724 -41.225445 -67.758043 -490.32838 0 705800 -490.32844 -490.32844 -0.77957506 -0.68222039 -0.25681899 -1.3996858 -490.32844 0 705900 -490.32844 -490.32844 -0.36465242 -0.30551965 -0.47893899 -0.30949861 -490.32844 0 706000 -490.32844 -490.32844 0.012373951 0.12034873 0.035579324 -0.1188062 -490.32844 0 706100 -490.32844 -490.32844 0.022518508 0.054109851 -0.0072956292 0.020741302 -490.32844 0 706200 -490.32844 -490.32844 9.9745067e-05 0.00028264793 0.0001421729 -0.00012558564 -490.32844 0 706300 -490.32844 -490.32844 -1.2321054e-05 -1.3312191e-05 -1.383993e-05 -9.8110408e-06 -490.32844 0 706400 -490.32844 -490.32844 -1.749563e-07 -2.4085632e-07 4.390653e-08 -3.2791911e-07 -490.32844 0 706483 -490.32844 -490.32844 5.3381684e-08 -2.5534341e-09 8.7544333e-08 7.5154153e-08 -490.32844 0 Loop time of 30.7341 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 = -490.322211985 -490.328442643 -490.328442643 Force two-norm initial, final = 1.59261 9.34517e-11 Force max component initial, final = 1.43976 6.94195e-11 Final line search alpha, max atom move = 1 6.94195e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.532 | 27.532 | 27.532 | 0.0 | 89.58 Neigh | 1.1555 | 1.1555 | 1.1555 | 0.0 | 3.76 Comm | 0.64134 | 0.64134 | 0.64134 | 0.0 | 2.09 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.022502 | 0.022502 | 0.022502 | 0.0 | 0.07 Other | | 1.382 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71114 ave 71114 max 71114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71114 Ave neighs/atom = 613.052 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706483 -490.51364 -490.51364 -409.65702 654.5848 110.2112 -1993.767 -490.51364 0 706500 -490.5199 -490.5199 168.97802 222.25747 447.69346 -163.01687 -490.5199 0 706600 -490.52126 -490.52126 -83.425319 -81.885204 -194.7414 26.350648 -490.52126 0 706700 -490.52134 -490.52134 2.6512633 6.1281566 -0.62858263 2.4542158 -490.52134 0 706800 -490.52134 -490.52134 0.39651106 2.8019891 1.0363159 -2.6487718 -490.52134 0 706900 -490.52134 -490.52134 -0.47142167 -0.16993326 -1.1248241 -0.1195077 -490.52134 0 707000 -490.52134 -490.52134 0.0019331696 0.0041404483 -0.0051336605 0.0067927209 -490.52134 0 707100 -490.52134 -490.52134 0.00051429674 0.0027079316 0.0052079567 -0.0063729981 -490.52134 0 707200 -490.52134 -490.52134 4.9586316e-07 2.0945003e-05 -2.0921364e-05 1.4639507e-06 -490.52134 0 707283 -490.52134 -490.52134 3.8523533e-08 7.1744921e-08 2.0636908e-08 2.3188769e-08 -490.52134 0 Loop time of 27.8509 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.513640573 -490.521341875 -490.521341875 Force two-norm initial, final = 1.74158 6.79885e-11 Force max component initial, final = 1.58087 5.6857e-11 Final line search alpha, max atom move = 1 5.6857e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.747 | 24.747 | 24.747 | 0.0 | 88.86 Neigh | 1.1159 | 1.1159 | 1.1159 | 0.0 | 4.01 Comm | 0.67268 | 0.67268 | 0.67268 | 0.0 | 2.42 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.01 Other | | 1.313 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 98 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707283 -490.71898 -490.71898 -430.53222 645.84986 153.75674 -2091.2033 -490.71898 0 707300 -490.72614 -490.72614 138.00878 110.42431 415.30276 -111.70072 -490.72614 0 707400 -490.72764 -490.72764 -61.73286 -110.215 -39.427416 -35.556161 -490.72764 0 707500 -490.72772 -490.72772 0.88659622 1.845806 -0.0044188416 0.81840145 -490.72772 0 707600 -490.72773 -490.72773 -0.43444548 -0.053727861 -0.96115718 -0.28845139 -490.72773 0 707700 -490.72773 -490.72773 -1.7249609 -1.8170813 -0.62775651 -2.7300448 -490.72773 0 707800 -490.72773 -490.72773 0.054865638 0.088471763 0.20759956 -0.13147441 -490.72773 0 707900 -490.72773 -490.72773 -0.031057909 0.026671854 -0.076213375 -0.043632207 -490.72773 0 708000 -490.72773 -490.72773 -0.00015263441 0.0014565432 -0.0011974187 -0.00071702774 -490.72773 0 708100 -490.72773 -490.72773 -0.00017577941 -3.2091906e-05 -0.00032711153 -0.0001681348 -490.72773 0 708200 -490.72773 -490.72773 -1.0493421e-07 -9.8301457e-07 9.170796e-07 -2.4886767e-07 -490.72773 0 708300 -490.72773 -490.72773 -1.2669301e-09 -5.2966768e-08 2.8757374e-08 2.0408604e-08 -490.72773 0 708355 -490.72773 -490.72773 -4.5208815e-08 -4.5307862e-08 -3.4656822e-08 -5.566176e-08 -490.72773 0 Loop time of 36.7012 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.718980843 -490.727725928 -490.727725928 Force two-norm initial, final = 1.82041 6.32953e-11 Force max component initial, final = 1.65763 4.41297e-11 Final line search alpha, max atom move = 1 4.41297e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.362 | 33.362 | 33.362 | 0.0 | 90.90 Neigh | 0.96758 | 0.96758 | 0.96758 | 0.0 | 2.64 Comm | 0.5355 | 0.5355 | 0.5355 | 0.0 | 1.46 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.00 Modify | 0.022887 | 0.022887 | 0.022887 | 0.0 | 0.06 Other | | 1.813 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708355 -490.92987 -490.92987 -434.07418 591.24684 209.32699 -2102.7964 -490.92987 0 708400 -490.93847 -490.93847 -86.945012 -33.035087 -69.610692 -158.18926 -490.93847 0 708500 -490.93896 -490.93896 -24.716515 -37.900068 13.587036 -49.836513 -490.93896 0 708600 -490.93898 -490.93898 -1.721776 -4.9226605 -1.0005833 0.7579159 -490.93898 0 708700 -490.93898 -490.93898 -0.026367497 0.032463219 -0.40844592 0.29688021 -490.93898 0 708787 -490.93898 -490.93898 0.0034507225 -0.10098415 0.11467944 -0.0033431248 -490.93898 0 Loop time of 15.5236 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.929872581 -490.938979029 -490.938979029 Force two-norm initial, final = 1.82277 0.000124136 Force max component initial, final = 1.66631 9.08513e-05 Final line search alpha, max atom move = 1 9.08513e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.697 | 13.697 | 13.697 | 0.0 | 88.23 Neigh | 0.9323 | 0.9323 | 0.9323 | 0.0 | 6.01 Comm | 0.33963 | 0.33963 | 0.33963 | 0.0 | 2.19 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Other | | 0.5536 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708787 -491.1359 -491.1359 -419.45727 482.81265 276.90865 -2018.0931 -491.1359 0 708800 -491.14253 -491.14253 93.492498 323.62671 447.1584 -490.30762 -491.14253 0 708900 -491.14448 -491.14448 6.3818246 -65.756604 81.156067 3.7460107 -491.14448 0 709000 -491.1445 -491.1445 1.1406595 -1.0036318 1.9075477 2.5180626 -491.1445 0 709100 -491.1445 -491.1445 -2.0457497 -1.0086805 -3.009383 -2.1191855 -491.1445 0 709200 -491.1445 -491.1445 -0.4606687 -0.75288574 -1.0659086 0.43678829 -491.1445 0 709300 -491.1445 -491.1445 -0.091887943 0.16183132 0.31054311 -0.74803826 -491.1445 0 709400 -491.1445 -491.1445 0.010271934 -0.014528968 -0.021020727 0.066365498 -491.1445 0 709500 -491.1445 -491.1445 -0.00012981931 -0.0021835807 -0.00066891445 0.0024630372 -491.1445 0 709600 -491.1445 -491.1445 -4.2460104e-05 -4.9102377e-05 -7.2130125e-05 -6.1478093e-06 -491.1445 0 709700 -491.1445 -491.1445 -4.3779255e-08 -7.2823822e-08 -5.9890058e-09 -5.2524936e-08 -491.1445 0 709722 -491.1445 -491.1445 1.32341e-08 1.2119425e-08 2.376281e-08 3.8200634e-09 -491.1445 0 Loop time of 32.1428 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 = -491.135898699 -491.144503489 -491.144503489 Force two-norm initial, final = 1.74084 2.88472e-11 Force max component initial, final = 1.59871 1.88194e-11 Final line search alpha, max atom move = 1 1.88194e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.738 | 28.738 | 28.738 | 0.0 | 89.41 Neigh | 0.98604 | 0.98604 | 0.98604 | 0.0 | 3.07 Comm | 0.73305 | 0.73305 | 0.73305 | 0.0 | 2.28 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.022649 | 0.022649 | 0.022649 | 0.0 | 0.07 Other | | 1.663 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709722 -491.32511 -491.32511 -381.26004 319.66008 357.08637 -1820.5266 -491.32511 0 709800 -491.33218 -491.33218 67.844156 74.180989 50.100835 79.250645 -491.33218 0 709900 -491.33229 -491.33229 2.0702562 -2.7549979 1.304001 7.6617656 -491.33229 0 710000 -491.3323 -491.3323 1.7822657 3.8076313 1.4172585 0.12190738 -491.3323 0 710100 -491.3323 -491.3323 -0.10675986 -0.093535027 -0.11663217 -0.11011239 -491.3323 0 710167 -491.3323 -491.3323 0.013560996 -0.075661433 0.099099829 0.017244591 -491.3323 0 Loop time of 16.4099 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.325112511 -491.332299616 -491.332299616 Force two-norm initial, final = 1.56712 0.000110935 Force max component initial, final = 1.4418 7.8461e-05 Final line search alpha, max atom move = 1 7.8461e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.017 | 14.017 | 14.017 | 0.0 | 85.42 Neigh | 1.3425 | 1.3425 | 1.3425 | 0.0 | 8.18 Comm | 0.37434 | 0.37434 | 0.37434 | 0.0 | 2.28 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.01 Other | | 0.6749 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710167 -491.48509 -491.48509 -318.84073 110.9628 444.53737 -1512.0224 -491.48509 0 710200 -491.48978 -491.48978 -7.0028695 -74.4843 -45.737949 99.213641 -491.48978 0 710300 -491.49019 -491.49019 1.8882933 1.9752067 -3.1972583 6.8869317 -491.49019 0 710400 -491.49019 -491.49019 0.38054043 -0.64953605 1.8094864 -0.018329042 -491.49019 0 710500 -491.49019 -491.49019 0.10357983 0.10532684 0.018402512 0.18701014 -491.49019 0 710600 -491.49019 -491.49019 0.009785069 0.11196188 0.036661879 -0.11926855 -491.49019 0 710700 -491.49019 -491.49019 -6.5281658e-06 2.105726e-05 8.048884e-06 -4.8690642e-05 -491.49019 0 710800 -491.49019 -491.49019 -3.2345366e-06 1.7830608e-06 -9.1315981e-06 -2.3550724e-06 -491.49019 0 710900 -491.49019 -491.49019 -6.3737826e-08 1.7433694e-07 -3.8460903e-07 1.9058619e-08 -491.49019 0 710911 -491.49019 -491.49019 4.7904901e-09 5.4804713e-09 -5.5197217e-09 1.4410721e-08 -491.49019 0 Loop time of 25.8896 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.485094319 -491.490191245 -491.490191245 Force two-norm initial, final = 1.31526 2.6349e-11 Force max component initial, final = 1.19718 1.14124e-11 Final line search alpha, max atom move = 1 1.14124e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.242 | 23.242 | 23.242 | 0.0 | 89.77 Neigh | 0.98603 | 0.98603 | 0.98603 | 0.0 | 3.81 Comm | 0.57126 | 0.57126 | 0.57126 | 0.0 | 2.21 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.001714 | 0.001714 | 0.001714 | 0.0 | 0.01 Other | | 1.088 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710911 -491.60493 -491.60493 -245.27254 -134.6578 527.65134 -1128.8112 -491.60493 0 711000 -491.60777 -491.60777 1.8046337 -19.238152 16.37694 8.275113 -491.60777 0 711100 -491.60782 -491.60782 4.6034365 8.3122317 3.7852596 1.7128182 -491.60782 0 711200 -491.60782 -491.60782 -1.7292521 -3.5089912 -4.3229287 2.6441634 -491.60782 0 711300 -491.60782 -491.60782 0.7871323 -1.0028398 1.7225542 1.6416825 -491.60782 0 711400 -491.60782 -491.60782 0.052407193 0.12361692 -0.017871281 0.051475942 -491.60782 0 711500 -491.60782 -491.60782 0.0016026884 0.0019569398 -0.00044773627 0.0032988617 -491.60782 0 711600 -491.60782 -491.60782 8.426191e-05 -0.00012570513 0.00021981363 0.00015867724 -491.60782 0 711700 -491.60782 -491.60782 -1.3724192e-07 -2.1518175e-07 -7.1969771e-08 -1.2457424e-07 -491.60782 0 711800 -491.60782 -491.60782 2.4423621e-08 3.5929488e-08 4.4283971e-09 3.2912977e-08 -491.60782 0 711887 -491.60782 -491.60782 -3.8066183e-09 -5.322611e-10 -3.3339943e-09 -7.5535994e-09 -491.60782 0 Loop time of 33.4492 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.604933347 -491.607822777 -491.607822777 Force two-norm initial, final = 1.03781 7.65864e-12 Force max component initial, final = 0.893591 5.98052e-12 Final line search alpha, max atom move = 1 5.98052e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.341 | 30.341 | 30.341 | 0.0 | 90.71 Neigh | 0.76277 | 0.76277 | 0.76277 | 0.0 | 2.28 Comm | 0.6676 | 0.6676 | 0.6676 | 0.0 | 2.00 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0023139 | 0.0023139 | 0.0023139 | 0.0 | 0.01 Other | | 1.675 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711887 -491.6776 -491.6776 -147.38086 -374.87573 607.9875 -675.25434 -491.6776 0 711900 -491.6785 -491.6785 -19.615906 -35.580453 27.677375 -50.944639 -491.6785 0 712000 -491.67874 -491.67874 -1.061538 -1.6715947 5.5756839 -7.0887032 -491.67874 0 712100 -491.67874 -491.67874 -5.9674847 -7.1772448 -0.29244614 -10.432763 -491.67874 0 712200 -491.67874 -491.67874 -0.98724528 -0.77903181 -0.70248007 -1.480224 -491.67874 0 712300 -491.67874 -491.67874 0.065711581 0.10849708 0.015417262 0.073220404 -491.67874 0 712400 -491.67874 -491.67874 0.00047678395 7.7386377e-05 0.0023543154 -0.00100135 -491.67874 0 712500 -491.67874 -491.67874 4.689172e-05 3.90289e-06 0.00014475688 -7.9846091e-06 -491.67874 0 712571 -491.67874 -491.67874 -9.8513945e-06 -1.7034411e-05 -6.0584515e-06 -6.4613214e-06 -491.67874 0 Loop time of 23.2845 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 = -491.677604601 -491.678738346 -491.678738346 Force two-norm initial, final = 0.799954 1.61411e-08 Force max component initial, final = 0.534469 1.34835e-08 Final line search alpha, max atom move = 1 1.34835e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.235 | 21.235 | 21.235 | 0.0 | 91.20 Neigh | 0.47945 | 0.47945 | 0.47945 | 0.0 | 2.06 Comm | 0.51787 | 0.51787 | 0.51787 | 0.0 | 2.22 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.01 Other | | 1.051 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712571 -491.70174 -491.70174 -47.227293 -597.77561 671.13029 -215.03657 -491.70174 0 712600 -491.70199 -491.70199 14.22653 -2.2376489 -7.557245 52.474485 -491.70199 0 712700 -491.70201 -491.70201 -2.22305 1.0195602 -3.8451441 -3.8435663 -491.70201 0 712800 -491.70201 -491.70201 1.9382732 0.69388492 2.3359858 2.784949 -491.70201 0 712900 -491.70201 -491.70201 0.0092914938 0.25270445 0.1209504 -0.34578037 -491.70201 0 713000 -491.70201 -491.70201 -0.042930521 0.033960195 -0.19266614 0.029914385 -491.70201 0 713100 -491.70201 -491.70201 -0.0026828479 -0.0029901472 -0.0015591319 -0.0034992647 -491.70201 0 713200 -491.70201 -491.70201 1.3547964e-05 5.9025287e-05 3.2873937e-06 -2.1668788e-05 -491.70201 0 713300 -491.70201 -491.70201 3.8702544e-05 3.2088791e-05 2.9927511e-05 5.4091331e-05 -491.70201 0 713363 -491.70201 -491.70201 -9.4086158e-09 -1.3165119e-08 -2.4074094e-08 9.0133654e-09 -491.70201 0 Loop time of 26.541 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 = -491.701735829 -491.702006063 -491.702006063 Force two-norm initial, final = 0.734567 2.94363e-11 Force max component initial, final = 0.531159 1.90475e-11 Final line search alpha, max atom move = 1 1.90475e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.579 | 24.579 | 24.579 | 0.0 | 92.61 Neigh | 0.20992 | 0.20992 | 0.20992 | 0.0 | 0.79 Comm | 0.58308 | 0.58308 | 0.58308 | 0.0 | 2.20 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 0.01 Other | | 1.166 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713363 -491.68201 -491.68201 37.556426 -782.4601 699.80078 195.32859 -491.68201 0 713400 -491.68229 -491.68229 1.6187071 1.9192701 2.0025877 0.93426342 -491.68229 0 713500 -491.6823 -491.6823 -3.7245365 -7.5705306 -2.300815 -1.3022641 -491.6823 0 713600 -491.6823 -491.6823 -2.8408393 -4.216448 -3.478876 -0.82719395 -491.6823 0 713700 -491.6823 -491.6823 0.064689989 -0.18596712 -0.10808207 0.48811916 -491.6823 0 713800 -491.6823 -491.6823 0.0036791542 0.014400781 0.0020430519 -0.0054063707 -491.6823 0 713900 -491.6823 -491.6823 -0.0021204514 -0.0028201877 0.0054944508 -0.0090356174 -491.6823 0 714000 -491.6823 -491.6823 -0.0002113733 -0.0019529981 -0.0005857503 0.0019046285 -491.6823 0 714100 -491.6823 -491.6823 -3.2020298e-06 -2.6105588e-06 -3.7148777e-06 -3.280653e-06 -491.6823 0 714200 -491.6823 -491.6823 1.742947e-08 4.4269259e-09 3.3414036e-08 1.4447448e-08 -491.6823 0 714215 -491.6823 -491.6823 1.1976409e-08 -1.3091959e-08 2.6470144e-08 2.2551043e-08 -491.6823 0 Loop time of 28.5717 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.68200891 -491.682300929 -491.682300929 Force two-norm initial, final = 0.847263 2.99113e-11 Force max component initial, final = 0.619253 2.09433e-11 Final line search alpha, max atom move = 1 2.09433e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.559 | 26.559 | 26.559 | 0.0 | 92.96 Neigh | 0.21809 | 0.21809 | 0.21809 | 0.0 | 0.76 Comm | 0.54902 | 0.54902 | 0.54902 | 0.0 | 1.92 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.01 Other | | 1.243 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714215 -491.62788 -491.62788 112.35493 -894.23546 701.78363 529.51661 -491.62788 0 714300 -491.6287 -491.6287 -8.7026434 -16.236625 -7.4368287 -2.4344763 -491.6287 0 714400 -491.62871 -491.62871 0.042726745 1.7650143 0.090764355 -1.7275984 -491.62871 0 714500 -491.62871 -491.62871 -0.030738243 0.11356655 -0.15222096 -0.053560321 -491.62871 0 714600 -491.62871 -491.62871 0.00051188215 -0.037936057 0.036984116 0.002487588 -491.62871 0 714700 -491.62871 -491.62871 -7.298549e-07 9.0873029e-06 -1.0444829e-05 -8.3203834e-07 -491.62871 0 714800 -491.62871 -491.62871 7.8008362e-09 -3.7589391e-09 3.2452738e-09 2.3916174e-08 -491.62871 0 714900 -491.62871 -491.62871 -1.6012551e-09 -1.4472688e-09 1.1211467e-10 -3.4686111e-09 -491.62871 0 714912 -491.62871 -491.62871 2.7867364e-09 2.2795358e-09 3.6541216e-09 2.4265517e-09 -491.62871 0 Loop time of 23.8894 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 = -491.627875144 -491.628709769 -491.628709769 Force two-norm initial, final = 1.0031 5.75867e-12 Force max component initial, final = 0.707729 2.89135e-12 Final line search alpha, max atom move = 1 2.89135e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.5 | 21.5 | 21.5 | 0.0 | 90.00 Neigh | 0.59287 | 0.59287 | 0.59287 | 0.0 | 2.48 Comm | 0.55461 | 0.55461 | 0.55461 | 0.0 | 2.32 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.022015 | 0.022015 | 0.022015 | 0.0 | 0.09 Other | | 1.219 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714912 -491.55123 -491.55123 159.30833 -940.44804 668.30666 750.06635 -491.55123 0 715000 -491.55265 -491.55265 -1.9487832 -6.0367922 -0.13238419 0.32282677 -491.55265 0 715100 -491.55265 -491.55265 1.991699 3.2884494 0.21042371 2.4762238 -491.55265 0 715200 -491.55265 -491.55265 -0.41562828 -2.7498316 -1.6648247 3.1677715 -491.55265 0 715300 -491.55266 -491.55266 -1.1599829 -1.8823468 -0.57613809 -1.0214639 -491.55266 0 715400 -491.55266 -491.55266 -0.095609762 -0.028323813 -0.15931226 -0.099193214 -491.55266 0 715500 -491.55266 -491.55266 -0.003703151 -0.005405381 -0.00075536576 -0.0049487064 -491.55266 0 715600 -491.55266 -491.55266 6.5869784e-05 0.00048247956 0.00050336097 -0.00078823118 -491.55266 0 715700 -491.55266 -491.55266 3.759409e-09 1.2931279e-08 4.2255643e-09 -5.8786162e-09 -491.55266 0 715745 -491.55266 -491.55266 -9.6277419e-08 -6.7019376e-08 -1.4605323e-07 -7.5759649e-08 -491.55266 0 Loop time of 28.3433 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.55123037 -491.552655074 -491.552655074 Force two-norm initial, final = 1.10823 1.50048e-10 Force max component initial, final = 0.74435 1.15578e-10 Final line search alpha, max atom move = 1 1.15578e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.049 | 26.049 | 26.049 | 0.0 | 91.91 Neigh | 0.36523 | 0.36523 | 0.36523 | 0.0 | 1.29 Comm | 0.38819 | 0.38819 | 0.38819 | 0.0 | 1.37 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.03868 | 0.03868 | 0.03868 | 0.0 | 0.14 Other | | 1.501 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715745 -491.46415 -491.46415 186.64802 -913.34757 609.99049 863.30114 -491.46415 0 715800 -491.46587 -491.46587 -18.232158 -38.816731 0.33255366 -16.212298 -491.46587 0 715900 -491.4659 -491.4659 4.1189541 4.1675032 6.6077476 1.5816114 -491.4659 0 716000 -491.4659 -491.4659 -0.10409815 -1.942551 0.81714527 0.81311122 -491.4659 0 716100 -491.4659 -491.4659 1.498687 1.2294938 1.5132652 1.7533022 -491.4659 0 716200 -491.4659 -491.4659 -0.014492235 -0.0175893 -0.011011782 -0.014875624 -491.4659 0 716300 -491.4659 -491.4659 -0.00095913706 -0.0010408353 -0.0011001481 -0.00073642776 -491.4659 0 716400 -491.4659 -491.4659 -0.00013030919 -0.00013807154 -0.00015199002 -0.00010086602 -491.4659 0 716500 -491.4659 -491.4659 -4.0743066e-07 -7.6017178e-07 -5.0713974e-07 4.5019537e-08 -491.4659 0 716600 -491.4659 -491.4659 -2.3003406e-09 -6.6688365e-09 -5.150875e-09 4.9186897e-09 -491.4659 0 716696 -491.4659 -491.4659 -1.5002043e-09 3.846421e-09 9.9070668e-09 -1.8254101e-08 -491.4659 0 Loop time of 32.4369 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 = -491.464154095 -491.465903083 -491.465903083 Force two-norm initial, final = 1.13011 1.73218e-11 Force max component initial, final = 0.722965 1.44475e-11 Final line search alpha, max atom move = 1 1.44475e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.674 | 29.674 | 29.674 | 0.0 | 91.48 Neigh | 0.77119 | 0.77119 | 0.77119 | 0.0 | 2.38 Comm | 0.57 | 0.57 | 0.57 | 0.0 | 1.76 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.043059 | 0.043059 | 0.043059 | 0.0 | 0.13 Other | | 1.378 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716696 -491.37747 -491.37747 187.92736 -831.78645 527.7859 867.78263 -491.37747 0 716700 -491.37856 -491.37856 89.685541 -151.24103 -218.28969 638.58735 -491.37856 0 716800 -491.37916 -491.37916 -2.9255934 -3.6816624 -3.2593103 -1.8358075 -491.37916 0 716900 -491.37916 -491.37916 -1.4197808 -1.8007667 -0.86329163 -1.5952841 -491.37916 0 717000 -491.37916 -491.37916 -0.64297582 -1.1998421 0.03345741 -0.76254279 -491.37916 0 717100 -491.37916 -491.37916 0.31452305 0.2254239 0.49408743 0.2240578 -491.37916 0 717200 -491.37916 -491.37916 0.015798333 0.0055131865 0.015583374 0.026298439 -491.37916 0 717300 -491.37916 -491.37916 0.0036742041 0.0065630862 0.017740698 -0.013281172 -491.37916 0 717400 -491.37916 -491.37916 0.00060107061 -0.0062188368 0.004940681 0.0030813676 -491.37916 0 717500 -491.37916 -491.37916 1.3740252e-07 2.2892957e-07 -3.7387641e-08 2.2066562e-07 -491.37916 0 717553 -491.37916 -491.37916 -1.3512409e-08 -2.0977407e-08 -9.2821783e-09 -1.0277641e-08 -491.37916 0 Loop time of 29.1093 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.377466352 -491.379164257 -491.379164257 Force two-norm initial, final = 1.06506 3.29073e-11 Force max component initial, final = 0.686971 1.66134e-11 Final line search alpha, max atom move = 1 1.66134e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.643 | 26.643 | 26.643 | 0.0 | 91.53 Neigh | 0.62109 | 0.62109 | 0.62109 | 0.0 | 2.13 Comm | 0.46893 | 0.46893 | 0.46893 | 0.0 | 1.61 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.001992 | 0.001992 | 0.001992 | 0.0 | 0.01 Other | | 1.374 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 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 : 717553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717553 -491.29997 -491.29997 167.14177 -702.71735 428.94544 775.19722 -491.29997 0 717600 -491.30124 -491.30124 -48.266516 -51.264043 -40.517367 -53.018137 -491.30124 0 717700 -491.3013 -491.3013 -9.2629888 -7.8981694 -9.4474198 -10.443377 -491.3013 0 717800 -491.3013 -491.3013 0.93302826 -0.039197039 2.1291752 0.70910666 -491.3013 0 717900 -491.3013 -491.3013 0.12723348 0.2912361 -0.0070753288 0.097539678 -491.3013 0 718000 -491.3013 -491.3013 -0.00020424409 -0.00019312994 -0.00023857229 -0.00018103005 -491.3013 0 718100 -491.3013 -491.3013 -5.3675019e-08 -1.2370888e-08 -6.7937329e-08 -8.0716839e-08 -491.3013 0 718130 -491.3013 -491.3013 -1.381745e-08 -2.1113444e-08 1.8551762e-09 -2.2194083e-08 -491.3013 0 Loop time of 20.5252 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.299967578 -491.30130396 -491.30130396 Force two-norm initial, final = 0.919349 9.01181e-11 Force max component initial, final = 0.613745 1.98873e-11 Final line search alpha, max atom move = 1 1.98873e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.424 | 17.424 | 17.424 | 0.0 | 84.89 Neigh | 1.5455 | 1.5455 | 1.5455 | 0.0 | 7.53 Comm | 0.38509 | 0.38509 | 0.38509 | 0.0 | 1.88 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.054439 | 0.054439 | 0.054439 | 0.0 | 0.27 Other | | 1.116 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718130 -491.23822 -491.23822 136.34564 -541.09715 322.53534 627.59872 -491.23822 0 718200 -491.23906 -491.23906 -6.2918151 -12.484033 3.7672167 -10.158629 -491.23906 0 718300 -491.23907 -491.23907 -2.7331155 -2.8161713 -2.1425651 -3.2406103 -491.23907 0 718400 -491.23907 -491.23907 -0.096187937 -0.024691408 -0.14823939 -0.11563301 -491.23907 0 718500 -491.23907 -491.23907 -0.0040637346 0.002661854 0.02700461 -0.041857668 -491.23907 0 718600 -491.23907 -491.23907 0.00029234963 0.0017306364 0.00024877749 -0.001102365 -491.23907 0 718700 -491.23907 -491.23907 0.0014117438 0.0014824988 0.0010008653 0.0017518672 -491.23907 0 718743 -491.23907 -491.23907 -8.0444159e-06 -0.00012014167 -0.00022515103 0.00032115945 -491.23907 0 Loop time of 20.8965 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.238222764 -491.239074036 -491.239074036 Force two-norm initial, final = 0.723613 4.04999e-07 Force max component initial, final = 0.496936 2.54278e-07 Final line search alpha, max atom move = 1 2.54278e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.15 | 19.15 | 19.15 | 0.0 | 91.64 Neigh | 0.41035 | 0.41035 | 0.41035 | 0.0 | 1.96 Comm | 0.29058 | 0.29058 | 0.29058 | 0.0 | 1.39 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.01 Other | | 1.043 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 718743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718743 -491.19684 -491.19684 90.047388 -353.61515 204.98341 418.7739 -491.19684 0 718800 -491.19722 -491.19722 42.112124 36.525395 55.65553 34.155448 -491.19722 0 718900 -491.19723 -491.19723 2.3016214 2.9713903 1.6430599 2.2904139 -491.19723 0 719000 -491.19723 -491.19723 0.84646168 2.2795399 -0.10524287 0.36508802 -491.19723 0 719100 -491.19723 -491.19723 -0.017290213 0.20488333 0.027104722 -0.28385869 -491.19723 0 719200 -491.19723 -491.19723 -0.028387542 -0.011579295 -0.04839399 -0.025189341 -491.19723 0 719300 -491.19723 -491.19723 -0.00023272573 -0.00017115727 -0.0010489802 0.00052196031 -491.19723 0 719400 -491.19723 -491.19723 -2.2127261e-05 7.9112002e-05 -5.1470867e-05 -9.4022918e-05 -491.19723 0 719500 -491.19723 -491.19723 -1.6189823e-07 -1.3303031e-06 1.0916851e-06 -2.4707669e-07 -491.19723 0 719511 -491.19723 -491.19723 1.2829892e-08 -2.8568833e-08 5.8283922e-08 8.7745862e-09 -491.19723 0 Loop time of 25.9107 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 = -491.196844239 -491.197228754 -491.197228754 Force two-norm initial, final = 0.476871 3.95529e-10 Force max component initial, final = 0.331615 9.22296e-11 Final line search alpha, max atom move = 1 9.22296e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.824 | 23.824 | 23.824 | 0.0 | 91.95 Neigh | 0.31692 | 0.31692 | 0.31692 | 0.0 | 1.22 Comm | 0.51025 | 0.51025 | 0.51025 | 0.0 | 1.97 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 0.01 Other | | 1.257 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719511 -491.17859 -491.17859 36.974124 -155.41919 85.214294 181.12727 -491.17859 0 719600 -491.17867 -491.17867 -5.086235 -4.7198042 -9.620718 -0.91818288 -491.17867 0 719700 -491.17867 -491.17867 0.21957763 0.18882168 0.19154477 0.27836644 -491.17867 0 719800 -491.17867 -491.17867 -0.00066485521 -0.00024477148 -0.0028817866 0.0011319924 -491.17867 0 719900 -491.17867 -491.17867 2.203139e-06 -5.2338383e-05 1.5165488e-05 4.3782312e-05 -491.17867 0 719937 -491.17867 -491.17867 -5.0868369e-08 -1.1895092e-07 -2.0208988e-08 -1.3445197e-08 -491.17867 0 Loop time of 14.4029 on 1 procs for 426 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.178591804 -491.178673114 -491.178673114 Force two-norm initial, final = 0.207353 1.07334e-10 Force max component initial, final = 0.143437 9.42058e-11 Final line search alpha, max atom move = 1 9.42058e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.229 | 13.229 | 13.229 | 0.0 | 91.85 Neigh | 0.21382 | 0.21382 | 0.21382 | 0.0 | 1.48 Comm | 0.2353 | 0.2353 | 0.2353 | 0.0 | 1.63 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.01 Other | | 0.7233 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 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 : 719937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719937 -491.18463 -491.18463 -10.220131 52.773052 -27.265716 -56.16773 -491.18463 0 720000 -491.18464 -491.18464 -4.1437248 -5.4965671 -0.22622907 -6.7083784 -491.18464 0 720100 -491.18464 -491.18464 -1.5880066 0.3762443 -1.3410866 -3.7991776 -491.18464 0 720200 -491.18464 -491.18464 0.93492496 1.9429149 0.83302783 0.028832148 -491.18464 0 720300 -491.18464 -491.18464 0.095476213 0.078749719 -0.42470907 0.63238799 -491.18464 0 720400 -491.18464 -491.18464 0.0058791021 0.075526507 -0.045124372 -0.012764829 -491.18464 0 720500 -491.18464 -491.18464 7.8348416e-06 1.7927912e-05 -4.7252562e-05 5.2829175e-05 -491.18464 0 720600 -491.18464 -491.18464 1.8448457e-08 6.8802423e-08 1.3782363e-08 -2.7239416e-08 -491.18464 0 720700 -491.18464 -491.18464 3.5473262e-08 5.971559e-08 2.7272565e-08 1.9431632e-08 -491.18464 0 720745 -491.18464 -491.18464 1.7394443e-09 -1.2079663e-08 8.4723903e-09 8.8256057e-09 -491.18464 0 Loop time of 26.9016 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.184627414 -491.184644386 -491.184644386 Force two-norm initial, final = 0.069113 1.93058e-11 Force max component initial, final = 0.044481 9.56605e-12 Final line search alpha, max atom move = 1 9.56605e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.925 | 24.925 | 24.925 | 0.0 | 92.65 Neigh | 0.12081 | 0.12081 | 0.12081 | 0.0 | 0.45 Comm | 0.54763 | 0.54763 | 0.54763 | 0.0 | 2.04 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0018675 | 0.0018675 | 0.0018675 | 0.0 | 0.01 Other | | 1.306 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 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 : 720745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720745 -491.21454 -491.21454 -59.457643 255.33198 -141.2879 -292.417 -491.21454 0 720800 -491.21473 -491.21473 12.338729 17.532195 10.76946 8.7145337 -491.21473 0 720900 -491.21474 -491.21474 2.6188784 3.3473822 0.76706464 3.7421882 -491.21474 0 721000 -491.21474 -491.21474 0.48978844 0.93471648 -0.83458089 1.3692297 -491.21474 0 721100 -491.21474 -491.21474 0.70510568 0.83839035 0.75102705 0.52589965 -491.21474 0 721200 -491.21474 -491.21474 0.00010249722 0.00021718117 1.9846363e-05 7.0464123e-05 -491.21474 0 721300 -491.21474 -491.21474 7.5696756e-07 4.7211251e-07 1.1949355e-06 6.0385466e-07 -491.21474 0 721400 -491.21474 -491.21474 8.2707053e-09 1.9221062e-08 9.063132e-09 -3.4720783e-09 -491.21474 0 721417 -491.21474 -491.21474 3.2291507e-08 -2.6184961e-08 5.1187632e-08 7.1871849e-08 -491.21474 0 Loop time of 22.6524 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 = -491.214536116 -491.214735572 -491.214735572 Force two-norm initial, final = 0.336998 7.35578e-11 Force max component initial, final = 0.231573 5.69193e-11 Final line search alpha, max atom move = 1 5.69193e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.9 | 20.9 | 20.9 | 0.0 | 92.26 Neigh | 0.33457 | 0.33457 | 0.33457 | 0.0 | 1.48 Comm | 0.50295 | 0.50295 | 0.50295 | 0.0 | 2.22 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Other | | 0.9129 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 721417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721417 -491.26633 -491.26633 -106.66445 445.20828 -256.12448 -509.07714 -491.26633 0 721500 -491.26691 -491.26691 -18.667381 -10.11617 -15.78988 -30.096094 -491.26691 0 721600 -491.26691 -491.26691 0.49783222 1.5963797 0.090980195 -0.19386326 -491.26691 0 721700 -491.26691 -491.26691 0.13848048 -0.62193062 0.94963222 0.087739844 -491.26691 0 721800 -491.26691 -491.26691 0.0074902596 0.11665687 -0.18992182 0.095735724 -491.26691 0 721900 -491.26691 -491.26691 -0.0054898145 -0.012678725 -0.014246247 0.010455528 -491.26691 0 722000 -491.26691 -491.26691 -0.00046398252 -0.00021947947 -0.00084598143 -0.00032648665 -491.26691 0 722100 -491.26691 -491.26691 -4.5502434e-05 -7.4761694e-06 -2.3740735e-05 -0.0001052904 -491.26691 0 722200 -491.26691 -491.26691 -9.8581403e-08 -5.730944e-07 -2.1360481e-07 4.9095499e-07 -491.26691 0 722300 -491.26691 -491.26691 1.7844549e-08 2.519322e-08 1.781601e-08 1.0524418e-08 -491.26691 0 722343 -491.26691 -491.26691 2.1533292e-09 -2.3404653e-10 4.673457e-09 2.0205771e-09 -491.26691 0 Loop time of 31.343 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 = -491.266325802 -491.266912322 -491.266912322 Force two-norm initial, final = 0.588884 4.85892e-12 Force max component initial, final = 0.403137 3.70099e-12 Final line search alpha, max atom move = 1 3.70099e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.635 | 28.635 | 28.635 | 0.0 | 91.36 Neigh | 0.68268 | 0.68268 | 0.68268 | 0.0 | 2.18 Comm | 0.56601 | 0.56601 | 0.56601 | 0.0 | 1.81 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.0021925 | 0.0021925 | 0.0021925 | 0.0 | 0.01 Other | | 1.457 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722343 -491.33638 -491.33638 -143.60185 612.40451 -360.94258 -682.26749 -491.33638 0 722400 -491.33741 -491.33741 -7.1629666 -5.6895834 -9.5874789 -6.2118376 -491.33741 0 722500 -491.33744 -491.33744 -0.17437936 0.35053894 0.9250792 -1.7987562 -491.33744 0 722600 -491.33744 -491.33744 -0.038107466 -0.10856881 0.083485218 -0.089238801 -491.33744 0 722700 -491.33744 -491.33744 -0.0017681875 -0.00019993475 0.0096442306 -0.014748859 -491.33744 0 722800 -491.33744 -491.33744 4.0469494e-07 3.6068809e-07 4.0248801e-07 4.5090872e-07 -491.33744 0 722900 -491.33744 -491.33744 9.8525116e-09 5.5883983e-09 2.5479135e-08 -1.509998e-09 -491.33744 0 722994 -491.33744 -491.33744 -2.2736534e-09 -2.8379478e-09 1.0232265e-09 -5.006239e-09 -491.33744 0 Loop time of 22.0712 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.336376874 -491.337442139 -491.337442139 Force two-norm initial, final = 0.801536 5.77229e-12 Force max component initial, final = 0.54025 3.96449e-12 Final line search alpha, max atom move = 1 3.96449e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.207 | 20.207 | 20.207 | 0.0 | 91.55 Neigh | 0.49404 | 0.49404 | 0.49404 | 0.0 | 2.24 Comm | 0.59654 | 0.59654 | 0.59654 | 0.0 | 2.70 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.021931 | 0.021931 | 0.021931 | 0.0 | 0.10 Other | | 0.7518 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722994 -491.41904 -491.41904 -170.67067 752.56215 -462.63404 -801.94011 -491.41904 0 723000 -491.42005 -491.42005 -86.092106 -23.452743 -6.9146749 -227.9089 -491.42005 0 723100 -491.42054 -491.42054 -0.57261503 4.3538746 -4.5364539 -1.5352658 -491.42054 0 723200 -491.42054 -491.42054 1.1045773 0.63720005 2.3284246 0.34810712 -491.42054 0 723300 -491.42054 -491.42054 -0.054322687 1.1114815 -0.74864546 -0.5258041 -491.42054 0 723400 -491.42054 -491.42054 -0.08685124 -0.084435769 -0.12859042 -0.047527526 -491.42054 0 723500 -491.42054 -491.42054 -0.00027515654 0.00058589268 0.00053018854 -0.0019415508 -491.42054 0 723600 -491.42054 -491.42054 4.6977057e-07 9.6265712e-07 -4.9540074e-06 5.400662e-06 -491.42054 0 723700 -491.42054 -491.42054 9.1255027e-09 1.0764101e-08 1.1127762e-08 5.4846447e-09 -491.42054 0 723701 -491.42054 -491.42054 -7.2668564e-09 -1.269572e-07 -6.5708564e-08 1.7086519e-07 -491.42054 0 Loop time of 24.0326 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 = energy tolerance Energy initial, next-to-last, final = -491.419044983 -491.420542905 -491.420542905 Force two-norm initial, final = 0.968929 1.77692e-10 Force max component initial, final = 0.634955 1.353e-10 Final line search alpha, max atom move = 1 1.353e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.679 | 21.679 | 21.679 | 0.0 | 90.21 Neigh | 0.56306 | 0.56306 | 0.56306 | 0.0 | 2.34 Comm | 0.54323 | 0.54323 | 0.54323 | 0.0 | 2.26 Output | 0.020851 | 0.020851 | 0.020851 | 0.0 | 0.09 Modify | 0.0016866 | 0.0016866 | 0.0016866 | 0.0 | 0.01 Other | | 1.225 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 723701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723701 -491.50672 -491.50672 -179.94426 852.01682 -547.85041 -843.9992 -491.50672 0 723800 -491.50842 -491.50842 -1.4381735 -14.840631 6.9229137 3.6031971 -491.50842 0 723900 -491.50843 -491.50843 -2.0219948 -2.0136275 -3.6823061 -0.37005086 -491.50843 0 724000 -491.50843 -491.50843 -0.29734799 -0.13652525 -0.58853935 -0.16697936 -491.50843 0 724100 -491.50843 -491.50843 -0.22108701 -0.32597185 -0.15225273 -0.18503644 -491.50843 0 724200 -491.50843 -491.50843 -0.0018219876 -0.008308485 -0.0010067217 0.0038492439 -491.50843 0 724300 -491.50843 -491.50843 0.00059475022 0.00072971342 0.0016306651 -0.00057612791 -491.50843 0 724400 -491.50843 -491.50843 2.5231991e-05 -0.00012607585 0.00016461253 3.7159295e-05 -491.50843 0 724500 -491.50843 -491.50843 -5.4219435e-09 -7.0988576e-09 5.5704803e-10 -9.7240209e-09 -491.50843 0 724600 -491.50843 -491.50843 -4.8051371e-09 -1.7668513e-09 -4.7403662e-09 -7.9081939e-09 -491.50843 0 724641 -491.50843 -491.50843 7.5351965e-09 -1.0701654e-09 8.3715524e-09 1.5304202e-08 -491.50843 0 Loop time of 31.8119 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.506720888 -491.508429173 -491.508429173 Force two-norm initial, final = 1.0683 1.51296e-11 Force max component initial, final = 0.674534 1.21176e-11 Final line search alpha, max atom move = 1 1.21176e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.819 | 28.819 | 28.819 | 0.0 | 90.59 Neigh | 0.72163 | 0.72163 | 0.72163 | 0.0 | 2.27 Comm | 0.75152 | 0.75152 | 0.75152 | 0.0 | 2.36 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.022541 | 0.022541 | 0.022541 | 0.0 | 0.07 Other | | 1.497 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724641 -491.58965 -491.58965 -171.81338 901.1407 -620.8928 -795.68805 -491.58965 0 724700 -491.59119 -491.59119 -6.1970779 -4.4405581 -10.046682 -4.1039939 -491.59119 0 724800 -491.59124 -491.59124 -6.6065779 -9.8601539 0.3797355 -10.339315 -491.59124 0 724900 -491.59124 -491.59124 2.0306384 0.3735847 2.8176966 2.900634 -491.59124 0 725000 -491.59124 -491.59124 -0.0015976957 -0.0013001679 -0.0019826317 -0.0015102873 -491.59124 0 725100 -491.59124 -491.59124 -1.3746492e-05 -1.3677906e-05 -1.4324911e-05 -1.323666e-05 -491.59124 0 725200 -491.59124 -491.59124 1.978727e-08 2.8465869e-08 3.5826091e-08 -4.9301512e-09 -491.59124 0 725227 -491.59124 -491.59124 -8.0556216e-09 9.1259062e-09 3.130481e-09 -3.6423252e-08 -491.59124 0 Loop time of 20.2864 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.589653426 -491.591239966 -491.591239966 Force two-norm initial, final = 1.09236 3.03702e-11 Force max component initial, final = 0.713348 2.8836e-11 Final line search alpha, max atom move = 1 2.8836e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.317 | 18.317 | 18.317 | 0.0 | 90.29 Neigh | 0.74082 | 0.74082 | 0.74082 | 0.0 | 3.65 Comm | 0.33657 | 0.33657 | 0.33657 | 0.0 | 1.66 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.01 Other | | 0.8899 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725227 -491.65649 -491.65649 -133.01918 902.9632 -667.16185 -634.8589 -491.65649 0 725300 -491.65759 -491.65759 -10.354518 -30.672038 -1.4998507 1.1083349 -491.65759 0 725400 -491.65761 -491.65761 -2.9963521 6.0323344 -3.0429767 -11.978414 -491.65761 0 725500 -491.65761 -491.65761 2.5404592 4.8857359 0.11198484 2.623657 -491.65761 0 725600 -491.65761 -491.65761 -1.1113268 0.1000556 -0.55509154 -2.8789445 -491.65761 0 725700 -491.65761 -491.65761 -0.3622062 -0.13318517 -0.86133553 -0.092097901 -491.65761 0 725800 -491.65761 -491.65761 -0.15747526 0.27974996 -0.36440313 -0.38777261 -491.65761 0 725900 -491.65761 -491.65761 -0.085807367 -0.040631649 -0.10396165 -0.1128288 -491.65761 0 726000 -491.65761 -491.65761 -0.00037596199 -0.0016194633 -0.0018191627 0.00231074 -491.65761 0 726100 -491.65761 -491.65761 -8.6736018e-06 -6.0443355e-06 -7.7252105e-06 -1.2251259e-05 -491.65761 0 726200 -491.65761 -491.65761 3.5848838e-08 5.5909103e-08 1.1629822e-08 4.0007589e-08 -491.65761 0 726300 -491.65761 -491.65761 1.4793283e-10 5.604265e-09 -1.9298179e-10 -4.9674847e-09 -491.65761 0 726305 -491.65761 -491.65761 1.7685635e-09 1.7407967e-09 3.7089255e-09 -1.4403169e-10 -491.65761 0 Loop time of 36.773 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 = -491.656494688 -491.657614807 -491.657614807 Force two-norm initial, final = 1.03549 4.4096e-12 Force max component initial, final = 0.714719 2.9363e-12 Final line search alpha, max atom move = 1 2.9363e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.598 | 33.598 | 33.598 | 0.0 | 91.37 Neigh | 0.78472 | 0.78472 | 0.78472 | 0.0 | 2.13 Comm | 0.83835 | 0.83835 | 0.83835 | 0.0 | 2.28 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.00 Modify | 0.002506 | 0.002506 | 0.002506 | 0.0 | 0.01 Other | | 1.549 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726305 -491.69522 -491.69522 -78.366199 828.68227 -692.97067 -370.81019 -491.69522 0 726400 -491.69574 -491.69574 1.5616482 0.82174299 0.83528334 3.0279184 -491.69574 0 726500 -491.69574 -491.69574 1.6138643 0.68245566 1.9135336 2.2456035 -491.69574 0 726600 -491.69574 -491.69574 -0.07929629 -0.58937338 -0.0398755 0.39136001 -491.69574 0 726700 -491.69574 -491.69574 -0.020903041 -0.060786317 -0.048338722 0.046415917 -491.69574 0 726800 -491.69574 -491.69574 -0.00012995944 0.0080607979 -0.0041112406 -0.0043394355 -491.69574 0 726900 -491.69574 -491.69574 4.5944316e-07 -1.2822026e-06 -2.255325e-06 4.915857e-06 -491.69574 0 727000 -491.69574 -491.69574 -9.6000865e-08 -1.3672083e-07 -1.441333e-08 -1.3686843e-07 -491.69574 0 727100 -491.69574 -491.69574 1.7308457e-09 8.7460952e-10 -1.6047724e-09 5.9227001e-09 -491.69574 0 Loop time of 26.756 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.695217538 -491.695738817 -491.695738817 Force two-norm initial, final = 0.909816 6.77235e-12 Force max component initial, final = 0.655873 4.68788e-12 Final line search alpha, max atom move = 1 4.68788e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.751 | 24.751 | 24.751 | 0.0 | 92.51 Neigh | 0.31422 | 0.31422 | 0.31422 | 0.0 | 1.17 Comm | 0.49233 | 0.49233 | 0.49233 | 0.0 | 1.84 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0018723 | 0.0018723 | 0.0018723 | 0.0 | 0.01 Other | | 1.196 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 727100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727100 -491.69488 -491.69488 5.3533205 696.24818 -687.66944 7.4812229 -491.69488 0 727200 -491.69506 -491.69506 -1.8544576 -1.3010403 -2.1252787 -2.1370539 -491.69506 0 727300 -491.69507 -491.69507 0.55067714 0.71812869 0.74467085 0.18923187 -491.69507 0 727400 -491.69507 -491.69507 -0.022394644 -0.020027885 -0.34551018 0.29835414 -491.69507 0 727500 -491.69507 -491.69507 -0.0026122296 0.013816466 0.00026396935 -0.021917125 -491.69507 0 727600 -491.69507 -491.69507 -1.7161631e-06 1.1788697e-05 1.0319963e-05 -2.7257149e-05 -491.69507 0 727700 -491.69507 -491.69507 -5.0692728e-08 3.4337103e-08 -1.2774583e-07 -5.8669462e-08 -491.69507 0 727730 -491.69507 -491.69507 -5.3279783e-09 -3.6223429e-09 -8.5339937e-09 -3.8275984e-09 -491.69507 0 Loop time of 20.9493 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 = -491.694876606 -491.695065351 -491.695065351 Force two-norm initial, final = 0.775189 9.50413e-12 Force max component initial, final = 0.551031 6.75599e-12 Final line search alpha, max atom move = 1 6.75599e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.475 | 19.475 | 19.475 | 0.0 | 92.96 Neigh | 0.15712 | 0.15712 | 0.15712 | 0.0 | 0.75 Comm | 0.45962 | 0.45962 | 0.45962 | 0.0 | 2.19 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.10 Other | | 0.8353 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 727730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727730 -491.64792 -491.64792 97.266377 497.5671 -653.47385 447.70588 -491.64792 0 727800 -491.64848 -491.64848 -0.15721618 -2.8742805 -2.1254219 4.5280539 -491.64848 0 727900 -491.6485 -491.6485 2.3769412 -0.88167529 1.4850064 6.5274926 -491.6485 0 728000 -491.6485 -491.6485 -2.3667118 -0.86336633 -2.3929261 -3.8438432 -491.6485 0 728100 -491.6485 -491.6485 -0.01015095 -0.12117617 0.00016445454 0.090558866 -491.6485 0 728200 -491.6485 -491.6485 0.00062290327 0.0011246809 -0.00011218013 0.00085620906 -491.6485 0 728300 -491.6485 -491.6485 8.9607081e-07 3.1504839e-07 1.6090224e-06 7.6414161e-07 -491.6485 0 728400 -491.6485 -491.6485 1.3702519e-08 2.3003739e-08 -5.4085112e-08 7.2188929e-08 -491.6485 0 728424 -491.6485 -491.6485 2.4877418e-09 8.8766582e-09 3.5103625e-10 -1.764469e-09 -491.6485 0 Loop time of 23.3651 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 = -491.647915091 -491.648497049 -491.648497049 Force two-norm initial, final = 0.751312 1.08312e-11 Force max component initial, final = 0.51718 7.0243e-12 Final line search alpha, max atom move = 1 7.0243e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.27 | 21.27 | 21.27 | 0.0 | 91.03 Neigh | 0.37802 | 0.37802 | 0.37802 | 0.0 | 1.62 Comm | 0.49843 | 0.49843 | 0.49843 | 0.0 | 2.13 Output | 0.016722 | 0.016722 | 0.016722 | 0.0 | 0.07 Modify | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.09 Other | | 1.18 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 728424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728424 -491.5521 -491.5521 202.31962 262.83509 -589.04744 933.1712 -491.5521 0 728500 -491.55404 -491.55404 10.782597 15.518103 15.392521 1.4371658 -491.55404 0 728600 -491.55406 -491.55406 -3.1741653 -4.0010463 -3.2628251 -2.2586244 -491.55406 0 728700 -491.55406 -491.55406 1.7059543 0.40495495 3.3559013 1.3570065 -491.55406 0 728800 -491.55406 -491.55406 1.9493956 0.23393507 4.3814298 1.2328219 -491.55406 0 728900 -491.55406 -491.55406 -0.13872003 -0.10385427 -0.12214173 -0.19016409 -491.55406 0 729000 -491.55406 -491.55406 -0.023578025 -0.037708742 -0.040465896 0.0074405634 -491.55406 0 729100 -491.55406 -491.55406 -0.0019263132 -0.0027536152 0.0027229814 -0.0057483058 -491.55406 0 729200 -491.55406 -491.55406 1.362587e-05 -0.00043187367 -0.00048511558 0.00095786686 -491.55406 0 729300 -491.55406 -491.55406 5.3444475e-07 8.2658697e-07 2.0170937e-07 5.7503791e-07 -491.55406 0 729400 -491.55406 -491.55406 -4.3216125e-08 -2.0984917e-09 -8.9116079e-08 -3.8433805e-08 -491.55406 0 729500 -491.55406 -491.55406 -2.9692287e-08 -9.9975757e-08 2.03565e-08 -9.4576058e-09 -491.55406 0 729600 -491.55406 -491.55406 1.8280622e-09 -3.3922012e-09 7.8350726e-11 8.7980372e-09 -491.55406 0 729628 -491.55406 -491.55406 -1.5562282e-08 -8.0089261e-09 -2.5099913e-08 -1.3578007e-08 -491.55406 0 Loop time of 40.5362 on 1 procs for 1204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.552098832 -491.554059303 -491.554059303 Force two-norm initial, final = 0.933587 2.42002e-11 Force max component initial, final = 0.738581 1.98722e-11 Final line search alpha, max atom move = 1 1.98722e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.057 | 37.057 | 37.057 | 0.0 | 91.42 Neigh | 0.7817 | 0.7817 | 0.7817 | 0.0 | 1.93 Comm | 0.84203 | 0.84203 | 0.84203 | 0.0 | 2.08 Output | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.00 Modify | 0.0027785 | 0.0027785 | 0.0027785 | 0.0 | 0.01 Other | | 1.852 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729628 -491.41142 -491.41142 292.70351 6.2496923 -513.54814 1385.409 -491.41142 0 729700 -491.41543 -491.41543 6.2541834 -34.189192 -30.653715 83.605457 -491.41543 0 729800 -491.41552 -491.41552 0.550848 -1.193315 -11.412032 14.257891 -491.41552 0 729900 -491.41553 -491.41553 -3.6794084 -1.8433401 -2.5000215 -6.6948636 -491.41553 0 730000 -491.41553 -491.41553 -1.8637652 0.54235925 -4.0714841 -2.0621708 -491.41553 0 730100 -491.41553 -491.41553 -0.039674163 -0.15737309 -0.22829445 0.26664505 -491.41553 0 730200 -491.41553 -491.41553 -0.035858112 0.02348267 -0.090625507 -0.0404315 -491.41553 0 730300 -491.41553 -491.41553 -0.00056003933 0.0003198972 -0.00031276332 -0.0016872519 -491.41553 0 730400 -491.41553 -491.41553 4.2809428e-08 -2.8291714e-06 2.7998771e-06 1.5772258e-07 -491.41553 0 730500 -491.41553 -491.41553 2.0144841e-09 7.2986193e-09 1.0354984e-08 -1.1610151e-08 -491.41553 0 730533 -491.41553 -491.41553 -1.0511909e-08 -2.167156e-08 -3.0469496e-09 -6.8172177e-09 -491.41553 0 Loop time of 31.8857 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.411423032 -491.415534175 -491.415534175 Force two-norm initial, final = 1.22917 2.31567e-11 Force max component initial, final = 1.09664 1.7158e-11 Final line search alpha, max atom move = 1 1.7158e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.618 | 27.618 | 27.618 | 0.0 | 86.62 Neigh | 2.0377 | 2.0377 | 2.0377 | 0.0 | 6.39 Comm | 0.75907 | 0.75907 | 0.75907 | 0.0 | 2.38 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.0021198 | 0.0021198 | 0.0021198 | 0.0 | 0.01 Other | | 1.468 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 168 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730533 -491.23506 -491.23506 372.00473 -234.21813 -429.67749 1779.9098 -491.23506 0 730600 -491.24143 -491.24143 -44.969916 -28.641931 -106.88099 0.61317113 -491.24143 0 730700 -491.24155 -491.24155 2.0303504 -2.6770232 3.8847222 4.8833524 -491.24155 0 730800 -491.24156 -491.24156 -0.087994385 0.17410659 -0.27513328 -0.16295647 -491.24156 0 730900 -491.24156 -491.24156 -0.048280336 -0.24290532 0.062216705 0.035847609 -491.24156 0 730941 -491.24156 -491.24156 0.061936087 0.18196446 0.13438828 -0.13054448 -491.24156 0 Loop time of 14.0971 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.235061486 -491.24155571 -491.24155571 Force two-norm initial, final = 1.5383 0.000226046 Force max component initial, final = 1.40915 0.000144112 Final line search alpha, max atom move = 1 0.000144112 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.467 | 12.467 | 12.467 | 0.0 | 88.43 Neigh | 0.67622 | 0.67622 | 0.67622 | 0.0 | 4.80 Comm | 0.26986 | 0.26986 | 0.26986 | 0.0 | 1.91 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.017186 | 0.017186 | 0.017186 | 0.0 | 0.12 Other | | 0.667 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730941 -491.03519 -491.03519 431.01762 -436.19952 -339.9195 2069.1719 -491.03519 0 731000 -491.04341 -491.04341 -67.906823 -18.155588 -181.55852 -4.0063569 -491.04341 0 731100 -491.04364 -491.04364 -8.5773845 -26.625663 16.536796 -15.643287 -491.04364 0 731200 -491.04364 -491.04364 -1.121584 -1.1788894 -1.405805 -0.78005744 -491.04364 0 731300 -491.04364 -491.04364 -2.2697006 -2.0497717 -2.4867957 -2.2725344 -491.04364 0 731400 -491.04364 -491.04364 -0.55807024 -0.86078545 -0.94567507 0.13224979 -491.04364 0 731500 -491.04364 -491.04364 -0.12352589 -0.42413616 0.095145238 -0.041586748 -491.04364 0 731600 -491.04364 -491.04364 -0.1405093 -0.21016496 0.093060474 -0.30442341 -491.04364 0 731700 -491.04364 -491.04364 -0.078034831 -0.17571993 -0.14372182 0.085337258 -491.04364 0 731800 -491.04364 -491.04364 -0.0041559551 -0.0039819201 -0.0046969817 -0.0037889634 -491.04364 0 731815 -491.04364 -491.04364 4.0939332e-05 -0.00023254879 9.5084715e-05 0.00026028207 -491.04364 0 Loop time of 29.8705 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.035192287 -491.043643771 -491.043643771 Force two-norm initial, final = 1.7836 3.66163e-07 Force max component initial, final = 1.63852 2.06063e-07 Final line search alpha, max atom move = 1 2.06063e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.764 | 26.764 | 26.764 | 0.0 | 89.60 Neigh | 1.1047 | 1.1047 | 1.1047 | 0.0 | 3.70 Comm | 0.49127 | 0.49127 | 0.49127 | 0.0 | 1.64 Output | 0.020846 | 0.020846 | 0.020846 | 0.0 | 0.07 Modify | 0.0020685 | 0.0020685 | 0.0020685 | 0.0 | 0.01 Other | | 1.488 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731815 -490.82454 -490.82454 461.63159 -584.42513 -261.5029 2230.8228 -490.82454 0 731900 -490.834 -490.834 27.072299 30.325122 46.844689 4.0470863 -490.834 0 732000 -490.83406 -490.83406 1.0192719 3.6925003 -0.66081372 0.026128925 -490.83406 0 732100 -490.83406 -490.83406 0.36571334 -0.48728421 2.1513588 -0.56693461 -490.83406 0 732200 -490.83406 -490.83406 0.13227425 0.28758473 0.31892152 -0.2096835 -490.83406 0 732300 -490.83406 -490.83406 -0.0057847148 -0.0043456988 -0.0073497011 -0.0056587443 -490.83406 0 732308 -490.83406 -490.83406 -0.00043652487 0.00012540278 0.00046261872 -0.0018975961 -490.83406 0 Loop time of 17.3748 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 = -490.82453959 -490.834056462 -490.834056462 Force two-norm initial, final = 1.93056 2.21556e-06 Force max component initial, final = 1.76699 1.50271e-06 Final line search alpha, max atom move = 1 1.50271e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.074 | 15.074 | 15.074 | 0.0 | 86.76 Neigh | 0.96167 | 0.96167 | 0.96167 | 0.0 | 5.53 Comm | 0.4071 | 0.4071 | 0.4071 | 0.0 | 2.34 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.01 Other | | 0.9304 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732308 -490.6146 -490.6146 468.73282 -673.81935 -194.10517 2274.123 -490.6146 0 732400 -490.62415 -490.62415 7.3839882 7.9245788 19.247091 -5.019705 -490.62415 0 732500 -490.62418 -490.62418 1.5817732 6.013784 4.3690243 -5.6374887 -490.62418 0 732600 -490.62418 -490.62418 1.0308553 -1.2453387 2.6187131 1.7191916 -490.62418 0 732700 -490.62418 -490.62418 -0.11936669 0.095757177 -0.26158259 -0.19227467 -490.62418 0 732800 -490.62418 -490.62418 0.022035979 -0.012458496 0.042070987 0.036495446 -490.62418 0 732900 -490.62418 -490.62418 3.6042843e-05 -0.00067269416 -0.00012866933 0.00090949202 -490.62418 0 733000 -490.62418 -490.62418 5.9216012e-07 2.87858e-06 -2.8656484e-06 1.7635488e-06 -490.62418 0 Loop time of 23.8376 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 = -490.614598787 -490.624182419 -490.624182419 Force two-norm initial, final = 1.97693 7.78619e-09 Force max component initial, final = 1.80181 2.28199e-09 Final line search alpha, max atom move = 1 2.28199e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.517 | 21.517 | 21.517 | 0.0 | 90.26 Neigh | 0.81178 | 0.81178 | 0.81178 | 0.0 | 3.41 Comm | 0.36048 | 0.36048 | 0.36048 | 0.0 | 1.51 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.021948 | 0.021948 | 0.021948 | 0.0 | 0.09 Other | | 1.126 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733000 -490.58063 -490.58063 97.533111 -2.9722806 -168.16353 463.73514 -490.58063 0 733100 -490.58103 -490.58103 -3.3834646 -4.9302402 -9.7923959 4.5722421 -490.58103 0 733200 -490.58103 -490.58103 -0.24363119 -0.77617115 -0.86165909 0.90693668 -490.58103 0 733300 -490.58103 -490.58103 1.1155094 1.0250107 0.16868089 2.1528367 -490.58103 0 733400 -490.58103 -490.58103 0.00074704463 0.0026977806 0.0026879153 -0.003144562 -490.58103 0 733500 -490.58103 -490.58103 1.3174546e-05 1.0590288e-05 8.9146389e-06 2.001871e-05 -490.58103 0 733535 -490.58103 -490.58103 -2.7702329e-06 -6.3346422e-06 -6.7179388e-06 4.7418824e-06 -490.58103 0 Loop time of 18.1289 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 = -490.580631793 -490.58103226 -490.58103226 Force two-norm initial, final = 0.408651 8.95188e-09 Force max component initial, final = 0.367533 5.32488e-09 Final line search alpha, max atom move = 1 5.32488e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.505 | 16.505 | 16.505 | 0.0 | 91.04 Neigh | 0.38049 | 0.38049 | 0.38049 | 0.0 | 2.10 Comm | 0.42414 | 0.42414 | 0.42414 | 0.0 | 2.34 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.01 Other | | 0.8178 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733535 -490.36724 -490.36724 464.01113 -702.76005 -168.28013 2263.0736 -490.36724 0 733600 -490.37626 -490.37626 -60.197178 10.744075 -155.74671 -35.588901 -490.37626 0 733700 -490.37639 -490.37639 6.834827 0.75281766 7.783075 11.968588 -490.37639 0 733800 -490.37639 -490.37639 1.1638975 -1.6363454 0.93026595 4.197772 -490.37639 0 733900 -490.37639 -490.37639 0.040250436 0.045004111 0.028571078 0.047176118 -490.37639 0 734000 -490.37639 -490.37639 0.01545072 0.022766645 0.009424172 0.014161344 -490.37639 0 734100 -490.37639 -490.37639 0.00020750802 0.00072557485 -0.00057592821 0.00047287743 -490.37639 0 734200 -490.37639 -490.37639 1.0185851e-05 5.6627128e-05 -3.1005203e-05 4.9356283e-06 -490.37639 0 734300 -490.37639 -490.37639 1.2849542e-08 4.3761843e-07 -2.9350716e-07 -1.0556265e-07 -490.37639 0 734400 -490.37639 -490.37639 -7.3340937e-09 -1.2959326e-08 -1.6864451e-09 -7.3565098e-09 -490.37639 0 734436 -490.37639 -490.37639 -3.1107003e-09 -5.3197736e-09 -1.8620352e-10 -3.8261239e-09 -490.37639 0 Loop time of 30.5952 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.367239687 -490.376391732 -490.376391732 Force two-norm initial, final = 1.97112 7.32011e-12 Force max component initial, final = 1.79372 4.21878e-12 Final line search alpha, max atom move = 1 4.21878e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.398 | 27.398 | 27.398 | 0.0 | 89.55 Neigh | 0.98033 | 0.98033 | 0.98033 | 0.0 | 3.20 Comm | 0.5575 | 0.5575 | 0.5575 | 0.0 | 1.82 Output | 0.016852 | 0.016852 | 0.016852 | 0.0 | 0.06 Modify | 0.0020535 | 0.0020535 | 0.0020535 | 0.0 | 0.01 Other | | 1.64 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71118 ave 71118 max 71118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71118 Ave neighs/atom = 613.086 Neighbor list builds = 74 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734436 -490.18224 -490.18224 423.61455 -690.35734 -124.48162 2085.6826 -490.18224 0 734500 -490.1897 -490.1897 -89.31021 -51.429075 -166.0165 -50.485058 -490.1897 0 734600 -490.18987 -490.18987 -0.27371722 -0.37429162 -3.3579239 2.9110638 -490.18987 0 734700 -490.18987 -490.18987 -0.017856321 -0.51528783 -0.27966639 0.74138526 -490.18987 0 734800 -490.18987 -490.18987 -0.005008908 -0.0071725249 -0.002246422 -0.0056077772 -490.18987 0 734900 -490.18987 -490.18987 9.2862971e-06 2.2992475e-05 1.5551866e-06 3.3112301e-06 -490.18987 0 735000 -490.18987 -490.18987 6.229908e-08 3.4857441e-08 6.7598035e-08 8.4441764e-08 -490.18987 0 735025 -490.18987 -490.18987 -2.9605635e-07 -2.9364262e-07 -3.8525412e-07 -2.0927233e-07 -490.18987 0 Loop time of 20.2164 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.182243837 -490.189867078 -490.189867078 Force two-norm initial, final = 1.82405 4.42782e-10 Force max component initial, final = 1.65363 3.05517e-10 Final line search alpha, max atom move = 1 3.05517e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.304 | 18.304 | 18.304 | 0.0 | 90.54 Neigh | 0.61556 | 0.61556 | 0.61556 | 0.0 | 3.04 Comm | 0.41686 | 0.41686 | 0.41686 | 0.0 | 2.06 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.01 Other | | 0.8781 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735025 -490.02101 -490.02101 371.16931 -635.55149 -89.423702 1838.4831 -490.02101 0 735100 -490.02677 -490.02677 17.407533 -0.12321584 15.40167 36.944144 -490.02677 0 735200 -490.02684 -490.02684 0.11395415 -4.8549041 13.188429 -7.9916623 -490.02684 0 735300 -490.02684 -490.02684 -0.01818573 -0.20447175 -0.11313994 0.2630545 -490.02684 0 735400 -490.02684 -490.02684 0.30668541 0.46123071 0.14485861 0.31396692 -490.02684 0 735451 -490.02684 -490.02684 -0.0066617721 -0.069652254 -0.038693373 0.08836031 -490.02684 0 Loop time of 15.3867 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.021011546 -490.026844598 -490.026844598 Force two-norm initial, final = 1.61294 9.46923e-05 Force max component initial, final = 1.45807 7.00689e-05 Final line search alpha, max atom move = 1 7.00689e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.923 | 12.923 | 12.923 | 0.0 | 83.99 Neigh | 1.2668 | 1.2668 | 1.2668 | 0.0 | 8.23 Comm | 0.30795 | 0.30795 | 0.30795 | 0.0 | 2.00 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.01 Other | | 0.8877 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735451 -489.88709 -489.88709 312.45242 -543.15182 -61.24652 1541.7556 -489.88709 0 735500 -489.89103 -489.89103 24.275401 2.777096 39.498143 30.550964 -489.89103 0 735600 -489.89114 -489.89114 -7.6222721 5.5193963 -26.949621 -1.4365919 -489.89114 0 735700 -489.89115 -489.89115 -0.020895401 0.31947272 -0.57648633 0.1943274 -489.89115 0 735800 -489.89115 -489.89115 -0.02444413 -0.060746266 0.090917276 -0.1035034 -489.89115 0 735900 -489.89115 -489.89115 0.0019763551 0.00080338322 0.0032610536 0.0018646283 -489.89115 0 736000 -489.89115 -489.89115 3.3297939e-06 1.2524191e-05 7.9042083e-07 -3.3252304e-06 -489.89115 0 736100 -489.89115 -489.89115 7.9428235e-08 3.0100774e-07 -7.1959846e-08 9.2368103e-09 -489.89115 0 736200 -489.89115 -489.89115 -2.0611966e-09 3.6790706e-08 -7.5982832e-08 3.3008537e-08 -489.89115 0 736300 -489.89115 -489.89115 -2.1924587e-09 -7.6789126e-09 2.1224368e-10 8.8929283e-10 -489.89115 0 736331 -489.89115 -489.89115 1.2068484e-09 -2.7128515e-10 5.1058466e-09 -1.2140161e-09 -489.89115 0 Loop time of 30.1894 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.887092435 -489.891146899 -489.891146899 Force two-norm initial, final = 1.35414 4.90897e-12 Force max component initial, final = 1.22306 4.05109e-12 Final line search alpha, max atom move = 1 4.05109e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.108 | 27.108 | 27.108 | 0.0 | 89.79 Neigh | 1.0966 | 1.0966 | 1.0966 | 0.0 | 3.63 Comm | 0.71173 | 0.71173 | 0.71173 | 0.0 | 2.36 Output | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.00 Modify | 0.002013 | 0.002013 | 0.002013 | 0.0 | 0.01 Other | | 1.27 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736331 -489.78291 -489.78291 243.17008 -435.34445 -41.195962 1206.0507 -489.78291 0 736400 -489.78533 -489.78533 -46.103167 -105.9557 -50.995059 18.641259 -489.78533 0 736500 -489.78538 -489.78538 5.7546073 5.5282239 2.6252985 9.1102996 -489.78538 0 736600 -489.78538 -489.78538 0.2417162 0.20180905 -0.26350627 0.78684582 -489.78538 0 736700 -489.78538 -489.78538 -1.1316025 -1.3393694 -0.29511459 -1.7603236 -489.78538 0 736800 -489.78538 -489.78538 -0.046689551 -0.099935486 -0.020669688 -0.01946348 -489.78538 0 736900 -489.78538 -489.78538 0.0019853082 -0.00021356165 0.0044911729 0.0016783134 -489.78538 0 737000 -489.78538 -489.78538 -1.9152283e-05 2.7274054e-05 9.8383375e-05 -0.00018311428 -489.78538 0 737100 -489.78538 -489.78538 2.1363749e-08 9.2155097e-08 5.4262266e-08 -8.2326116e-08 -489.78538 0 737200 -489.78538 -489.78538 -1.6311708e-08 -2.236417e-08 -2.9012066e-08 2.441112e-09 -489.78538 0 737202 -489.78538 -489.78538 -6.6566637e-10 6.8227562e-10 2.6747355e-09 -5.3540102e-09 -489.78538 0 Loop time of 30.7316 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 = -489.782914826 -489.785384825 -489.785384825 Force two-norm initial, final = 1.06151 7.47233e-12 Force max component initial, final = 0.956966 4.24798e-12 Final line search alpha, max atom move = 1 4.24798e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.436 | 27.436 | 27.436 | 0.0 | 89.28 Neigh | 1.3468 | 1.3468 | 1.3468 | 0.0 | 4.38 Comm | 0.67469 | 0.67469 | 0.67469 | 0.0 | 2.20 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 0.01 Other | | 1.272 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737202 -489.7101 -489.7101 169.35528 -306.20285 -27.403309 841.67198 -489.7101 0 737300 -489.71132 -489.71132 -1.261108 -0.72048497 -0.69022506 -2.3726141 -489.71132 0 737400 -489.71132 -489.71132 1.5987587 4.8525067 -1.2510894 1.1948587 -489.71132 0 737500 -489.71132 -489.71132 -0.18843256 -0.54759383 -0.11835219 0.10064834 -489.71132 0 737600 -489.71132 -489.71132 -0.041296485 -0.10603107 -0.054902491 0.037044103 -489.71132 0 737700 -489.71132 -489.71132 -0.00017612312 -9.7792799e-05 -7.852272e-05 -0.00035205385 -489.71132 0 737800 -489.71132 -489.71132 -1.8547269e-07 -2.8535923e-07 -9.9092742e-08 -1.7196611e-07 -489.71132 0 737900 -489.71132 -489.71132 5.9087311e-09 3.9023748e-09 8.6761359e-09 5.1476827e-09 -489.71132 0 737908 -489.71132 -489.71132 -1.8314862e-08 -1.986253e-08 -1.9884382e-08 -1.5197675e-08 -489.71132 0 Loop time of 24.1858 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.71009975 -489.711317772 -489.711317772 Force two-norm initial, final = 0.741713 2.77025e-11 Force max component initial, final = 0.667963 1.5782e-11 Final line search alpha, max atom move = 1 1.5782e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.187 | 22.187 | 22.187 | 0.0 | 91.74 Neigh | 0.48679 | 0.48679 | 0.48679 | 0.0 | 2.01 Comm | 0.40832 | 0.40832 | 0.40832 | 0.0 | 1.69 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.01 Other | | 1.102 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70962 ave 70962 max 70962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70962 Ave neighs/atom = 611.741 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737908 -489.66958 -489.66958 92.831788 -173.2592 -18.07821 469.83277 -489.66958 0 738000 -489.66996 -489.66996 -13.845146 -17.129028 -5.0969422 -19.309468 -489.66996 0 738100 -489.66997 -489.66997 -2.2393486 -4.0516891 -0.11161678 -2.5547398 -489.66997 0 738200 -489.66997 -489.66997 -1.8026927 -3.5789264 -1.1952725 -0.63387913 -489.66997 0 738300 -489.66997 -489.66997 0.038702128 0.73242894 -1.2164593 0.6001367 -489.66997 0 738400 -489.66997 -489.66997 -0.064277386 -0.45508431 0.20430009 0.057952064 -489.66997 0 738500 -489.66997 -489.66997 0.00021144932 -0.019013341 0.0048145865 0.014833102 -489.66997 0 738573 -489.66997 -489.66997 -0.0015334952 -0.00027279427 -0.0081130122 0.0037853209 -489.66997 0 Loop time of 24.0461 on 1 procs for 665 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.669576578 -489.669969622 -489.669969622 Force two-norm initial, final = 0.415154 7.24572e-06 Force max component initial, final = 0.372913 6.43976e-06 Final line search alpha, max atom move = 1 6.43976e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.455 | 21.455 | 21.455 | 0.0 | 89.23 Neigh | 0.77107 | 0.77107 | 0.77107 | 0.0 | 3.21 Comm | 0.56441 | 0.56441 | 0.56441 | 0.0 | 2.35 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.01 Other | | 1.253 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70958 ave 70958 max 70958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70958 Ave neighs/atom = 611.707 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738573 -489.66185 -489.66185 17.399896 -32.452658 -6.0864233 90.738769 -489.66185 0 738600 -489.66188 -489.66188 1.0517086 2.8941992 2.8629595 -2.6020328 -489.66188 0 738700 -489.66189 -489.66189 -0.9919658 -1.2800342 -0.48160624 -1.214257 -489.66189 0 738800 -489.66189 -489.66189 -0.41059338 -0.48364526 0.017171891 -0.76530676 -489.66189 0 738900 -489.66189 -489.66189 -0.26975841 -0.084573364 0.30719828 -1.0319002 -489.66189 0 739000 -489.66189 -489.66189 0.055219572 -0.085920711 0.077670896 0.17390853 -489.66189 0 739100 -489.66189 -489.66189 -0.09420533 -0.088892595 -0.075231466 -0.11849193 -489.66189 0 739200 -489.66189 -489.66189 -0.0046671185 -0.0088463906 -0.0042169366 -0.00093802827 -489.66189 0 739300 -489.66189 -489.66189 0.00030920355 0.00074789736 -0.0020395619 0.0022192752 -489.66189 0 739400 -489.66189 -489.66189 -4.6726469e-06 -0.0011539878 0.00082717111 0.00031279872 -489.66189 0 739500 -489.66189 -489.66189 -2.3334553e-08 3.8201521e-08 -6.0602637e-08 -4.7602542e-08 -489.66189 0 739574 -489.66189 -489.66189 -3.0853035e-08 -8.7460798e-09 1.0898378e-08 -9.4711403e-08 -489.66189 0 Loop time of 35.1634 on 1 procs for 1001 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.661852786 -489.661885556 -489.661885556 Force two-norm initial, final = 0.0840649 7.88402e-11 Force max component initial, final = 0.0720259 7.5179e-11 Final line search alpha, max atom move = 1 7.5179e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.722 | 32.722 | 32.722 | 0.0 | 93.06 Neigh | 0.14237 | 0.14237 | 0.14237 | 0.0 | 0.40 Comm | 0.68568 | 0.68568 | 0.68568 | 0.0 | 1.95 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.0025764 | 0.0025764 | 0.0025764 | 0.0 | 0.01 Other | | 1.61 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 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 : 739574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739574 -489.68699 -489.68699 -62.206542 104.03635 1.650906 -292.30688 -489.68699 0 739600 -489.68713 -489.68713 -18.646862 5.0738764 -36.333387 -24.681077 -489.68713 0 739700 -489.68715 -489.68715 1.9847306 -0.46194193 6.0511833 0.36495044 -489.68715 0 739800 -489.68715 -489.68715 2.676136 2.3866918 3.6275354 2.0141809 -489.68715 0 739900 -489.68715 -489.68715 0.86393319 3.1993811 0.71918875 -1.3267703 -489.68715 0 740000 -489.68715 -489.68715 -0.2598445 0.19987985 0.061040727 -1.0404541 -489.68715 0 740100 -489.68715 -489.68715 0.018967929 0.0038642042 0.031592354 0.02144723 -489.68715 0 740200 -489.68715 -489.68715 0.0045721149 0.0041191319 0.0049600028 0.00463721 -489.68715 0 740300 -489.68715 -489.68715 -0.0003945152 -0.00039945502 -0.00032470503 -0.00045938554 -489.68715 0 740400 -489.68715 -489.68715 -1.8873202e-07 2.9634968e-08 -5.0098197e-07 -9.4849057e-08 -489.68715 0 740500 -489.68715 -489.68715 -4.5204353e-09 -2.7943716e-08 4.1622459e-08 -2.7240049e-08 -489.68715 0 740529 -489.68715 -489.68715 9.175805e-11 -9.8621572e-10 3.0759691e-09 -1.8144792e-09 -489.68715 0 Loop time of 32.9181 on 1 procs for 955 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.686988002 -489.687148158 -489.687148158 Force two-norm initial, final = 0.257361 8.11951e-12 Force max component initial, final = 0.232028 2.44157e-12 Final line search alpha, max atom move = 1 2.44157e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.45 | 30.45 | 30.45 | 0.0 | 92.50 Neigh | 0.38742 | 0.38742 | 0.38742 | 0.0 | 1.18 Comm | 0.66494 | 0.66494 | 0.66494 | 0.0 | 2.02 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.0022862 | 0.0022862 | 0.0022862 | 0.0 | 0.01 Other | | 1.413 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 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 : 740529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740529 -489.74472 -489.74472 -127.37381 243.98847 17.829649 -643.93956 -489.74472 0 740600 -489.74544 -489.74544 9.1306029 -43.686577 13.209638 57.868748 -489.74544 0 740700 -489.74547 -489.74547 2.909105 3.0764051 5.2911771 0.35973269 -489.74547 0 740800 -489.74547 -489.74547 0.16413849 -0.13506997 1.1258498 -0.49836436 -489.74547 0 740900 -489.74547 -489.74547 0.08691189 0.07555919 0.074679099 0.11049738 -489.74547 0 741000 -489.74547 -489.74547 0.00027617536 -0.0017533621 0.0013686154 0.0012132728 -489.74547 0 741100 -489.74547 -489.74547 6.235619e-06 6.7517844e-06 8.3525965e-06 3.6024763e-06 -489.74547 0 741200 -489.74547 -489.74547 4.2026233e-08 3.6339363e-08 1.802059e-07 -9.0466569e-08 -489.74547 0 741300 -489.74547 -489.74547 1.7385744e-08 3.1822614e-08 1.3014822e-08 7.3197976e-09 -489.74547 0 741347 -489.74547 -489.74547 2.0544436e-10 -1.1551738e-09 -1.0326045e-09 2.8041114e-09 -489.74547 0 Loop time of 28.336 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.744721137 -489.745466755 -489.745466755 Force two-norm initial, final = 0.570255 3.42619e-12 Force max component initial, final = 0.511124 2.22583e-12 Final line search alpha, max atom move = 1 2.22583e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.365 | 25.365 | 25.365 | 0.0 | 89.51 Neigh | 1.1196 | 1.1196 | 1.1196 | 0.0 | 3.95 Comm | 0.54305 | 0.54305 | 0.54305 | 0.0 | 1.92 Output | 0.020923 | 0.020923 | 0.020923 | 0.0 | 0.07 Modify | 0.0019155 | 0.0019155 | 0.0019155 | 0.0 | 0.01 Other | | 1.286 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741347 -489.83428 -489.83428 -199.99305 364.81544 30.517099 -995.31168 -489.83428 0 741400 -489.83596 -489.83596 -10.209185 -10.006441 -15.731897 -4.8892185 -489.83596 0 741500 -489.83604 -489.83604 -1.235708 1.4255241 -1.5005659 -3.6320823 -489.83604 0 741600 -489.83604 -489.83604 0.88091787 0.58156401 1.9388067 0.1223829 -489.83604 0 741700 -489.83604 -489.83604 0.041191932 1.2121405 -0.77733053 -0.31123416 -489.83604 0 741800 -489.83604 -489.83604 0.001818893 -0.0030104994 0.0036604394 0.0048067391 -489.83604 0 741900 -489.83604 -489.83604 2.7832047e-06 0.00021777309 -0.00027531883 6.5895351e-05 -489.83604 0 742000 -489.83604 -489.83604 -3.581002e-06 -2.0603521e-05 7.3070738e-06 2.5534415e-06 -489.83604 0 742100 -489.83604 -489.83604 -6.1957044e-08 -1.6097289e-07 -1.6044363e-07 1.3554539e-07 -489.83604 0 742200 -489.83604 -489.83604 2.0044937e-08 3.6082581e-08 5.527433e-09 1.8524796e-08 -489.83604 0 742223 -489.83604 -489.83604 2.1174037e-09 -1.0864532e-08 1.2296529e-08 4.9202139e-09 -489.83604 0 Loop time of 29.9139 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 = energy tolerance Energy initial, next-to-last, final = -489.834275662 -489.836042195 -489.836042195 Force two-norm initial, final = 0.877405 2.87933e-11 Force max component initial, final = 0.789946 9.75826e-12 Final line search alpha, max atom move = 1 9.75826e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.132 | 27.132 | 27.132 | 0.0 | 90.70 Neigh | 0.93493 | 0.93493 | 0.93493 | 0.0 | 3.13 Comm | 0.47358 | 0.47358 | 0.47358 | 0.0 | 1.58 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.002033 | 0.002033 | 0.002033 | 0.0 | 0.01 Other | | 1.371 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742223 -489.95436 -489.95436 -264.98574 474.5022 48.37444 -1317.8339 -489.95436 0 742300 -489.95743 -489.95743 26.423517 100.16329 13.142247 -34.034986 -489.95743 0 742400 -489.95749 -489.95749 -3.7923344 -4.4042495 -3.336977 -3.6357767 -489.95749 0 742500 -489.95749 -489.95749 -1.9219713 -0.29692796 -2.2662355 -3.2027505 -489.95749 0 742600 -489.95749 -489.95749 -0.63132493 -0.18438709 -1.1618691 -0.54771862 -489.95749 0 742700 -489.95749 -489.95749 -0.0022327317 0.035486059 -0.028654355 -0.013529899 -489.95749 0 742800 -489.95749 -489.95749 1.7433265e-07 4.3522183e-05 -0.00018369864 0.00014069946 -489.95749 0 742900 -489.95749 -489.95749 4.2791868e-05 5.0855213e-05 8.243557e-05 -4.9151781e-06 -489.95749 0 743000 -489.95749 -489.95749 -9.6110021e-08 -1.3227031e-06 1.7693197e-06 -7.3494666e-07 -489.95749 0 743055 -489.95749 -489.95749 9.4109778e-09 2.9689681e-08 -5.3433562e-09 3.8866089e-09 -489.95749 0 Loop time of 28.5981 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.954359304 -489.957493932 -489.957493932 Force two-norm initial, final = 1.15967 4.6871e-11 Force max component initial, final = 1.04576 2.35521e-11 Final line search alpha, max atom move = 1 2.35521e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.952 | 25.952 | 25.952 | 0.0 | 90.75 Neigh | 0.73498 | 0.73498 | 0.73498 | 0.0 | 2.57 Comm | 0.59136 | 0.59136 | 0.59136 | 0.0 | 2.07 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.042698 | 0.042698 | 0.042698 | 0.0 | 0.15 Other | | 1.277 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 612.328 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743055 -490.10292 -490.10292 -327.03303 559.24148 68.473062 -1608.8136 -490.10292 0 743100 -490.10731 -490.10731 -38.151979 -101.1954 24.693305 -37.953841 -490.10731 0 743200 -490.10767 -490.10767 -11.332663 -14.572052 -1.3354436 -18.090493 -490.10767 0 743300 -490.10767 -490.10767 2.2388152 3.3388166 -1.5928875 4.9705166 -490.10767 0 743400 -490.10767 -490.10767 -0.45701417 2.0563069 -2.6792367 -0.74811269 -490.10767 0 743500 -490.10767 -490.10767 0.073245585 0.081323883 0.2951416 -0.15672873 -490.10767 0 743600 -490.10767 -490.10767 -0.0051367633 -0.0085009241 -0.0027545428 -0.0041548232 -490.10767 0 743700 -490.10767 -490.10767 0.00062546455 0.00028141224 -0.00023236406 0.0018273455 -490.10767 0 743800 -490.10767 -490.10767 -4.8415288e-05 -4.9294149e-05 -4.7288158e-05 -4.8663557e-05 -490.10767 0 743900 -490.10767 -490.10767 -4.1301788e-09 1.4361268e-08 1.452997e-09 -2.8204801e-08 -490.10767 0 743985 -490.10767 -490.10767 9.0538111e-10 4.7444611e-10 -3.0390763e-09 5.2807735e-09 -490.10767 0 Loop time of 32.2309 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.10292086 -490.107672807 -490.107672807 Force two-norm initial, final = 1.411 6.66831e-12 Force max component initial, final = 1.2764 4.19009e-12 Final line search alpha, max atom move = 1 4.19009e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.885 | 28.885 | 28.885 | 0.0 | 89.62 Neigh | 1.3173 | 1.3173 | 1.3173 | 0.0 | 4.09 Comm | 0.54856 | 0.54856 | 0.54856 | 0.0 | 1.70 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 0.01 Other | | 1.478 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743985 -490.27697 -490.27697 -377.91076 621.14103 99.016637 -1853.89 -490.27697 0 744000 -490.28207 -490.28207 -10.993366 -341.74332 -49.106984 357.8702 -490.28207 0 744100 -490.28337 -490.28337 -26.417859 -8.7949494 -44.657604 -25.801025 -490.28337 0 744200 -490.28342 -490.28342 0.33024826 -1.9122593 3.5267352 -0.62373105 -490.28342 0 744300 -490.28342 -490.28342 -0.071340577 1.2341623 0.59388021 -2.0420642 -490.28342 0 744400 -490.28342 -490.28342 -0.9939797 -0.83528157 -0.85190104 -1.2947565 -490.28342 0 744500 -490.28342 -490.28342 0.0060197293 0.38919357 -0.31693985 -0.054194526 -490.28342 0 744600 -490.28342 -490.28342 -0.0013719872 -0.029089365 0.031404608 -0.0064312045 -490.28342 0 744700 -490.28342 -490.28342 -6.3901058e-05 0.0023594181 0.0064445109 -0.0089956322 -490.28342 0 744800 -490.28342 -490.28342 2.8397005e-08 -9.6326198e-08 1.3765686e-07 4.386035e-08 -490.28342 0 744840 -490.28342 -490.28342 -1.9435033e-07 -2.2488871e-07 -2.6789014e-07 -9.0272133e-08 -490.28342 0 Loop time of 29.5356 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.276970027 -490.283418486 -490.283418486 Force two-norm initial, final = 1.62129 3.02982e-10 Force max component initial, final = 1.47048 2.12442e-10 Final line search alpha, max atom move = 1 2.12442e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.401 | 26.401 | 26.401 | 0.0 | 89.39 Neigh | 1.099 | 1.099 | 1.099 | 0.0 | 3.72 Comm | 0.60416 | 0.60416 | 0.60416 | 0.0 | 2.05 Output | 0.020887 | 0.020887 | 0.020887 | 0.0 | 0.07 Modify | 0.0019734 | 0.0019734 | 0.0019734 | 0.0 | 0.01 Other | | 1.409 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744840 -490.47216 -490.47216 -418.41387 646.55351 136.21981 -2038.0149 -490.47216 0 744900 -490.47981 -490.47981 -9.5100129 38.190702 -43.473793 -23.246948 -490.47981 0 745000 -490.48016 -490.48016 -11.590257 -16.350796 -29.062974 10.642998 -490.48016 0 745100 -490.48016 -490.48016 2.2449792 -0.69737173 1.8577777 5.5745315 -490.48016 0 745200 -490.48016 -490.48016 0.043219426 0.027909796 -0.12053927 0.22228775 -490.48016 0 745287 -490.48016 -490.48016 -0.11149344 -0.0030700599 -0.16093707 -0.17047319 -490.48016 0 Loop time of 16.0126 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.472156689 -490.480164369 -490.480164369 Force two-norm initial, final = 1.77583 0.000228471 Force max component initial, final = 1.61607 0.0001352 Final line search alpha, max atom move = 1 0.0001352 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.5 | 13.5 | 13.5 | 0.0 | 84.31 Neigh | 1.1665 | 1.1665 | 1.1665 | 0.0 | 7.29 Comm | 0.49166 | 0.49166 | 0.49166 | 0.0 | 3.07 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.01 Other | | 0.8534 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 Neighbor list builds = 102 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745287 -490.68246 -490.68246 -442.77708 635.73168 182.71359 -2146.7765 -490.68246 0 745300 -490.68948 -490.68948 -212.71622 243.52494 -287.31475 -594.35883 -490.68948 0 745400 -490.69157 -490.69157 68.686521 81.751527 19.412496 104.89554 -490.69157 0 745500 -490.69162 -490.69162 4.8376847 6.1189713 8.7688702 -0.37478746 -490.69162 0 745600 -490.69162 -490.69162 -3.608772 -6.5900042 -1.7685055 -2.4678063 -490.69162 0 745700 -490.69163 -490.69163 0.31350245 0.45619289 0.036531734 0.44778272 -490.69163 0 745800 -490.69163 -490.69163 -0.28001035 -0.41147263 -0.061666687 -0.36689174 -490.69163 0 745900 -490.69163 -490.69163 -0.0065077288 -0.056595766 0.087723107 -0.050650527 -490.69163 0 746000 -490.69163 -490.69163 0.0010705307 0.011664497 -0.030314942 0.021862037 -490.69163 0 746100 -490.69163 -490.69163 1.2098624e-06 2.8754314e-07 -1.1339742e-06 4.4760184e-06 -490.69163 0 746200 -490.69163 -490.69163 -2.7330816e-07 -5.5932067e-07 4.1795301e-08 -3.023991e-07 -490.69163 0 746208 -490.69163 -490.69163 -1.876357e-08 -1.2635594e-08 -1.3189929e-08 -3.0465188e-08 -490.69163 0 Loop time of 31.7875 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.682455343 -490.691625065 -490.691625065 Force two-norm initial, final = 1.86403 6.31244e-11 Force max component initial, final = 1.70179 2.41549e-11 Final line search alpha, max atom move = 1 2.41549e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.62 | 28.62 | 28.62 | 0.0 | 90.04 Neigh | 1.1874 | 1.1874 | 1.1874 | 0.0 | 3.74 Comm | 0.57762 | 0.57762 | 0.57762 | 0.0 | 1.82 Output | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.00 Modify | 0.00209 | 0.00209 | 0.00209 | 0.0 | 0.01 Other | | 1.4 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746208 -490.89981 -490.89981 -447.08485 586.01136 243.18959 -2170.4555 -490.89981 0 746300 -490.90929 -490.90929 -6.1476614 76.469373 -84.252864 -10.659493 -490.90929 0 746400 -490.90948 -490.90948 4.7004272 -1.1277734 7.5470561 7.6819989 -490.90948 0 746500 -490.90948 -490.90948 -2.8414806 -12.984934 1.3794624 3.0810298 -490.90948 0 746600 -490.90948 -490.90948 -0.03347102 -0.47918038 -0.38488646 0.76365379 -490.90948 0 746700 -490.90948 -490.90948 0.0036883594 0.00079978843 -0.008495982 0.018761272 -490.90948 0 746800 -490.90948 -490.90948 0.00070239671 0.0037875622 0.00094330562 -0.0026236777 -490.90948 0 746885 -490.90948 -490.90948 -0.001729234 -0.0045378692 -0.0023619927 0.00171216 -490.90948 0 Loop time of 23.8093 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.899813175 -490.909479997 -490.909479997 Force two-norm initial, final = 1.87846 4.66667e-06 Force max component initial, final = 1.72002 3.59411e-06 Final line search alpha, max atom move = 1 3.59411e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.804 | 20.804 | 20.804 | 0.0 | 87.38 Neigh | 1.382 | 1.382 | 1.382 | 0.0 | 5.80 Comm | 0.60821 | 0.60821 | 0.60821 | 0.0 | 2.55 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.09 Other | | 0.9928 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746885 -491.1141 -491.1141 -436.24325 476.84936 315.36975 -2100.9489 -491.1141 0 746900 -491.12178 -491.12178 -76.428757 -72.597332 -255.36803 98.679086 -491.12178 0 747000 -491.12336 -491.12336 25.059498 17.749789 91.153398 -33.724694 -491.12336 0 747100 -491.1234 -491.1234 2.3399642 4.0017354 0.25971997 2.7584371 -491.1234 0 747200 -491.1234 -491.1234 -0.99989796 -1.0294601 -1.0127083 -0.95752555 -491.1234 0 747300 -491.1234 -491.1234 -0.12340521 -0.076205377 -0.19361733 -0.10039292 -491.1234 0 747400 -491.1234 -491.1234 -0.015781245 0.020341125 -0.001123042 -0.066561817 -491.1234 0 747500 -491.1234 -491.1234 -0.014117511 -0.003251647 -0.0263718 -0.012729086 -491.1234 0 747600 -491.1234 -491.1234 0.013045147 0.0057268575 0.02051719 0.012891394 -491.1234 0 747700 -491.1234 -491.1234 1.4654009e-05 1.9905502e-05 1.1116189e-05 1.2940337e-05 -491.1234 0 747774 -491.1234 -491.1234 -2.7834044e-08 -2.6792485e-08 4.4200367e-07 -4.9871331e-07 -491.1234 0 Loop time of 30.5478 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 = -491.114097628 -491.123397271 -491.123397271 Force two-norm initial, final = 1.81058 7.60556e-10 Force max component initial, final = 1.66442 3.95184e-10 Final line search alpha, max atom move = 1 3.95184e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.414 | 27.414 | 27.414 | 0.0 | 89.74 Neigh | 0.94954 | 0.94954 | 0.94954 | 0.0 | 3.11 Comm | 0.58147 | 0.58147 | 0.58147 | 0.0 | 1.90 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0020874 | 0.0020874 | 0.0020874 | 0.0 | 0.01 Other | | 1.6 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747774 -491.31355 -491.31355 -403.09339 311.79064 398.6761 -1919.7469 -491.31355 0 747800 -491.32046 -491.32046 157.20316 93.163068 147.41775 231.02866 -491.32046 0 747900 -491.32144 -491.32144 -11.51127 39.481311 4.0323101 -78.047431 -491.32144 0 748000 -491.32153 -491.32153 -3.242816 -19.712555 -0.058055303 10.042162 -491.32153 0 748100 -491.32153 -491.32153 0.11991743 0.63451076 0.026797614 -0.30155608 -491.32153 0 748200 -491.32153 -491.32153 -0.95650876 -1.2650634 -1.100711 -0.50375193 -491.32153 0 748300 -491.32153 -491.32153 0.0054560828 0.0084255945 0.012802524 -0.0048598702 -491.32153 0 748400 -491.32153 -491.32153 0.0018822138 0.0013871149 0.00062919777 0.0036303287 -491.32153 0 748500 -491.32153 -491.32153 5.2450862e-06 6.0019823e-06 4.662472e-06 5.0708042e-06 -491.32153 0 748600 -491.32153 -491.32153 -2.2828881e-08 -2.0284044e-08 -8.6691608e-09 -3.953344e-08 -491.32153 0 748606 -491.32153 -491.32153 -1.6370534e-08 -2.102692e-08 -1.8680727e-08 -9.4039561e-09 -491.32153 0 Loop time of 30.7395 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.313553104 -491.321532028 -491.321532028 Force two-norm initial, final = 1.65248 2.67169e-11 Force max component initial, final = 1.52042 1.66459e-11 Final line search alpha, max atom move = 1 1.66459e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.693 | 25.693 | 25.693 | 0.0 | 83.58 Neigh | 2.827 | 2.827 | 2.827 | 0.0 | 9.20 Comm | 0.76908 | 0.76908 | 0.76908 | 0.0 | 2.50 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.02236 | 0.02236 | 0.02236 | 0.0 | 0.07 Other | | 1.427 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 256 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748606 -491.4857 -491.4857 -344.55195 104.24885 488.22103 -1626.1257 -491.4857 0 748700 -491.49156 -491.49156 30.449882 -14.973147 57.905076 48.417716 -491.49156 0 748800 -491.4916 -491.4916 -1.9897081 -2.0091372 -1.7692635 -2.1907236 -491.4916 0 748900 -491.4916 -491.4916 1.0628533 -0.12380765 2.5752506 0.73711698 -491.4916 0 749000 -491.4916 -491.4916 -0.049830076 -0.089506621 -0.41470342 0.35471981 -491.4916 0 749100 -491.4916 -491.4916 -0.00014046483 0.0078714483 -0.003961835 -0.0043310078 -491.4916 0 749200 -491.4916 -491.4916 -0.0010742092 -0.00062933815 -0.0021283339 -0.00046495561 -491.4916 0 749300 -491.4916 -491.4916 5.5303515e-06 6.925088e-06 -1.6541105e-06 1.1320077e-05 -491.4916 0 749400 -491.4916 -491.4916 5.8139459e-08 -7.1610151e-08 1.5335687e-07 9.2671659e-08 -491.4916 0 749462 -491.4916 -491.4916 1.004129e-08 1.2475058e-09 2.9584341e-08 -7.0797851e-10 -491.4916 0 Loop time of 29.3633 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.485700486 -491.491597537 -491.491597537 Force two-norm initial, final = 1.4158 4.28406e-11 Force max component initial, final = 1.28754 2.34166e-11 Final line search alpha, max atom move = 1 2.34166e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.664 | 26.664 | 26.664 | 0.0 | 90.81 Neigh | 0.82942 | 0.82942 | 0.82942 | 0.0 | 2.82 Comm | 0.54047 | 0.54047 | 0.54047 | 0.0 | 1.84 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.01 Other | | 1.327 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749462 -491.61925 -491.61925 -268.79438 -138.25629 582.17216 -1250.299 -491.61925 0 749500 -491.62246 -491.62246 41.419706 -1.5827393 88.912524 36.929332 -491.62246 0 749600 -491.62282 -491.62282 2.3604533 6.8376489 2.2948854 -2.0511745 -491.62282 0 749700 -491.62282 -491.62282 -0.15729286 0.044585015 -0.80709286 0.29062927 -491.62282 0 749800 -491.62282 -491.62282 -0.092518227 -0.079609445 0.2999751 -0.49792034 -491.62282 0 749900 -491.62282 -491.62282 0.0054422073 -0.056457488 0.020321246 0.052462864 -491.62282 0 749956 -491.62282 -491.62282 -0.017080509 0.0042613734 -0.0066807151 -0.048822185 -491.62282 0 Loop time of 17.1055 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.619247669 -491.622820542 -491.622820542 Force two-norm initial, final = 1.1482 5.39276e-05 Force max component initial, final = 0.989759 3.86553e-05 Final line search alpha, max atom move = 1 3.86553e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.282 | 15.282 | 15.282 | 0.0 | 89.34 Neigh | 0.68667 | 0.68667 | 0.68667 | 0.0 | 4.01 Comm | 0.32013 | 0.32013 | 0.32013 | 0.0 | 1.87 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.01 Other | | 0.8151 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749956 -491.70643 -491.70643 -175.4536 -384.15214 665.31192 -807.52057 -491.70643 0 750000 -491.70789 -491.70789 -45.155916 -39.654841 1.1638583 -96.976764 -491.70789 0 750100 -491.70803 -491.70803 -2.1473297 -2.6327111 -2.1033481 -1.7059299 -491.70803 0 750200 -491.70803 -491.70803 -0.07693159 0.11666987 -0.31782067 -0.029643962 -491.70803 0 750300 -491.70803 -491.70803 0.0018930575 0.21099353 -0.24013289 0.03481853 -491.70803 0 750400 -491.70803 -491.70803 -0.074123475 -0.026756501 -0.15972849 -0.035885436 -491.70803 0 750500 -491.70803 -491.70803 -0.090299774 -0.078558517 -0.17618397 -0.01615683 -491.70803 0 750600 -491.70803 -491.70803 -0.016823878 -0.019727029 0.02200706 -0.052751666 -491.70803 0 750700 -491.70803 -491.70803 -4.1951544e-05 -0.0006993303 -0.00080128855 0.0013747642 -491.70803 0 750782 -491.70803 -491.70803 -5.5479445e-07 -2.1513937e-05 2.1502517e-05 -1.6529634e-06 -491.70803 0 Loop time of 28.5579 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.70643289 -491.708030091 -491.708030091 Force two-norm initial, final = 0.909659 2.91762e-08 Force max component initial, final = 0.639146 1.70287e-08 Final line search alpha, max atom move = 1 1.70287e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.669 | 25.669 | 25.669 | 0.0 | 89.89 Neigh | 0.84787 | 0.84787 | 0.84787 | 0.0 | 2.97 Comm | 0.73934 | 0.73934 | 0.73934 | 0.0 | 2.59 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 0.01 Other | | 1.299 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750782 -491.7449 -491.7449 -77.537104 -613.25688 729.94616 -349.3006 -491.7449 0 750800 -491.7453 -491.7453 -24.541508 -48.047413 -18.753983 -6.8231278 -491.7453 0 750900 -491.74535 -491.74535 0.78578014 1.6708307 1.6284398 -0.94193009 -491.74535 0 751000 -491.74535 -491.74535 0.9168 2.5245397 0.069811577 0.15604871 -491.74535 0 751100 -491.74535 -491.74535 0.27375888 0.35646017 1.2097281 -0.74491169 -491.74535 0 751200 -491.74535 -491.74535 -0.064651911 -0.17204033 -0.18540874 0.16349334 -491.74535 0 751300 -491.74535 -491.74535 -0.012292225 -0.0074215795 -0.0084243513 -0.021030746 -491.74535 0 751398 -491.74535 -491.74535 -0.011993099 -0.0076247528 -0.0066605113 -0.021694032 -491.74535 0 Loop time of 20.9207 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 = -491.744895034 -491.745354311 -491.745354311 Force two-norm initial, final = 0.809969 1.9778e-05 Force max component initial, final = 0.577687 1.71697e-05 Final line search alpha, max atom move = 1 1.71697e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.304 | 19.304 | 19.304 | 0.0 | 92.27 Neigh | 0.2947 | 0.2947 | 0.2947 | 0.0 | 1.41 Comm | 0.34569 | 0.34569 | 0.34569 | 0.0 | 1.65 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0014865 | 0.0014865 | 0.0014865 | 0.0 | 0.01 Other | | 0.9748 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 751398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751398 -491.73844 -491.73844 14.628353 -793.69218 763.59902 73.978217 -491.73844 0 751400 -491.73864 -491.73864 25.928505 57.465484 -9.8508187 30.170849 -491.73864 0 751500 -491.73868 -491.73868 -0.82881327 -1.9387555 -0.18522882 -0.36245547 -491.73868 0 751600 -491.73868 -491.73868 1.1862115 -0.70872519 0.074486477 4.1928734 -491.73868 0 751700 -491.73868 -491.73868 0.20161893 -0.13343009 0.54472635 0.19356053 -491.73868 0 751800 -491.73868 -491.73868 0.056785521 0.20029111 -0.41807831 0.38814376 -491.73868 0 751900 -491.73868 -491.73868 5.9346063e-06 -4.7332917e-06 -1.56884e-05 3.822551e-05 -491.73868 0 752000 -491.73868 -491.73868 7.1001597e-07 -9.0371495e-07 -3.6793463e-06 6.7131091e-06 -491.73868 0 752042 -491.73868 -491.73868 -1.706979e-08 -2.167971e-08 -8.2952894e-08 5.3423233e-08 -491.73868 0 Loop time of 21.5464 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.738440035 -491.738677565 -491.738677565 Force two-norm initial, final = 0.874305 9.41355e-11 Force max component initial, final = 0.628108 6.56267e-11 Final line search alpha, max atom move = 1 6.56267e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.226 | 20.226 | 20.226 | 0.0 | 93.87 Neigh | 0.056099 | 0.056099 | 0.056099 | 0.0 | 0.26 Comm | 0.36636 | 0.36636 | 0.36636 | 0.0 | 1.70 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.01 Other | | 0.8958 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752042 -491.69581 -491.69581 86.626684 -912.41897 760.58853 411.71049 -491.69581 0 752100 -491.69641 -491.69641 -2.1965179 -15.410892 10.895561 -2.074223 -491.69641 0 752200 -491.69643 -491.69643 0.40804412 1.6246553 -0.39844351 -0.0020793871 -491.69643 0 752300 -491.69643 -491.69643 1.5623189 0.35720672 4.0927474 0.23700265 -491.69643 0 752400 -491.69643 -491.69643 -0.0046864872 0.0089123858 0.21974558 -0.24271743 -491.69643 0 752500 -491.69643 -491.69643 -0.070130022 -0.093610601 -0.14379687 0.027017402 -491.69643 0 752600 -491.69643 -491.69643 0.00096211634 -0.0074073016 0.00099761209 0.0092960385 -491.69643 0 752700 -491.69643 -491.69643 0.0025066922 0.0028412413 0.0026291974 0.0020496378 -491.69643 0 752800 -491.69643 -491.69643 -3.3528883e-07 -1.4981613e-06 8.4242307e-07 -3.5012824e-07 -491.69643 0 752900 -491.69643 -491.69643 1.0874209e-08 1.896066e-08 2.0748907e-08 -7.0869389e-09 -491.69643 0 753000 -491.69643 -491.69643 -2.2397557e-08 1.5316177e-08 -3.514932e-08 -4.7359528e-08 -491.69643 0 753013 -491.69643 -491.69643 3.6261947e-08 -3.3133403e-08 9.6217418e-08 4.5701826e-08 -491.69643 0 Loop time of 33.0887 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.695811174 -491.696432206 -491.696432206 Force two-norm initial, final = 1.00157 9.91458e-11 Force max component initial, final = 0.722071 7.61247e-11 Final line search alpha, max atom move = 1 7.61247e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.029 | 30.029 | 30.029 | 0.0 | 90.75 Neigh | 0.74719 | 0.74719 | 0.74719 | 0.0 | 2.26 Comm | 0.65689 | 0.65689 | 0.65689 | 0.0 | 1.99 Output | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.00 Modify | 0.0022748 | 0.0022748 | 0.0022748 | 0.0 | 0.01 Other | | 1.653 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753013 -491.62864 -491.62864 143.62385 -955.14374 728.11598 657.89931 -491.62864 0 753100 -491.62979 -491.62979 2.2245152 1.732876 2.2058572 2.7348123 -491.62979 0 753200 -491.6298 -491.6298 0.8956447 1.0126187 2.5376063 -0.86329092 -491.6298 0 753300 -491.6298 -491.6298 0.0049433372 -0.027312753 -0.013130696 0.055273461 -491.6298 0 753363 -491.6298 -491.6298 -0.00085005053 0.0020124876 -0.0036986877 -0.00086395145 -491.6298 0 Loop time of 12.1223 on 1 procs for 350 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.628637655 -491.629800277 -491.629800277 Force two-norm initial, final = 1.0984 5.18133e-06 Force max component initial, final = 0.755919 2.9266e-06 Final line search alpha, max atom move = 1 2.9266e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.779 | 10.779 | 10.779 | 0.0 | 88.92 Neigh | 0.46007 | 0.46007 | 0.46007 | 0.0 | 3.80 Comm | 0.20113 | 0.20113 | 0.20113 | 0.0 | 1.66 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.01 Other | | 0.6806 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 753363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753363 -491.54905 -491.54905 171.3457 -930.56247 663.15246 781.44712 -491.54905 0 753400 -491.55047 -491.55047 25.335057 30.641217 -4.8675352 50.231489 -491.55047 0 753500 -491.55055 -491.55055 1.1235849 1.2530799 0.9168063 1.2008684 -491.55055 0 753600 -491.55055 -491.55055 -1.2703988 -2.9371932 -0.43712777 -0.43687555 -491.55055 0 753700 -491.55055 -491.55055 0.17732924 0.3028273 0.32000904 -0.09084862 -491.55055 0 753800 -491.55055 -491.55055 0.0045088312 0.022953841 0.012059913 -0.021487261 -491.55055 0 753900 -491.55055 -491.55055 6.4847859e-06 -4.3544564e-06 1.9817923e-05 3.9908906e-06 -491.55055 0 754000 -491.55055 -491.55055 1.1567168e-07 -1.0201262e-06 6.5178426e-07 7.1535702e-07 -491.55055 0 754100 -491.55055 -491.55055 1.4862221e-08 1.911214e-08 -2.1580918e-09 2.7632614e-08 -491.55055 0 754200 -491.55055 -491.55055 -3.2827421e-09 -4.1616881e-09 -4.5783757e-10 -5.2287008e-09 -491.55055 0 754235 -491.55055 -491.55055 2.73322e-09 5.6066592e-09 8.8979167e-10 1.703209e-09 -491.55055 0 Loop time of 29.4811 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.549054079 -491.550552173 -491.550552173 Force two-norm initial, final = 1.11596 5.18574e-12 Force max component initial, final = 0.736523 4.43958e-12 Final line search alpha, max atom move = 1 4.43958e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.927 | 26.927 | 26.927 | 0.0 | 91.34 Neigh | 0.48909 | 0.48909 | 0.48909 | 0.0 | 1.66 Comm | 0.57059 | 0.57059 | 0.57059 | 0.0 | 1.94 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.0020316 | 0.0020316 | 0.0020316 | 0.0 | 0.01 Other | | 1.491 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 754235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754235 -491.46808 -491.46808 178.18885 -845.92327 574.8893 805.60052 -491.46808 0 754300 -491.46957 -491.46957 -20.005052 -18.394133 -31.139317 -10.481706 -491.46957 0 754400 -491.46958 -491.46958 3.6082843 4.1295326 0.4482176 6.2471028 -491.46958 0 754500 -491.46958 -491.46958 -1.9889307 -4.4442337 -2.081338 0.55877944 -491.46958 0 754600 -491.46958 -491.46958 -0.10124032 -0.25322219 -0.28626901 0.23577026 -491.46958 0 754700 -491.46958 -491.46958 0.035322009 0.040568306 0.022663924 0.042733796 -491.46958 0 754800 -491.46958 -491.46958 0.0077403338 0.01448331 0.0014890339 0.0072486572 -491.46958 0 754900 -491.46958 -491.46958 0.0010165554 0.0010619801 0.0010454772 0.00094220897 -491.46958 0 755000 -491.46958 -491.46958 -1.1678077e-06 6.8012377e-06 -2.9668233e-06 -7.3378375e-06 -491.46958 0 755100 -491.46958 -491.46958 -4.5411671e-08 -2.676121e-08 -8.5018146e-08 -2.4455657e-08 -491.46958 0 755200 -491.46958 -491.46958 -3.257746e-09 1.0767982e-08 -8.9807006e-09 -1.1560519e-08 -491.46958 0 755292 -491.46958 -491.46958 1.3147622e-10 2.0398582e-09 6.3861993e-10 -2.2840495e-09 -491.46958 0 Loop time of 35.8627 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 = energy tolerance Energy initial, next-to-last, final = -491.468081408 -491.469583971 -491.469583971 Force two-norm initial, final = 1.05302 3.12557e-12 Force max component initial, final = 0.669598 1.80777e-12 Final line search alpha, max atom move = 1 1.80777e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.672 | 32.672 | 32.672 | 0.0 | 91.10 Neigh | 0.78374 | 0.78374 | 0.78374 | 0.0 | 2.19 Comm | 0.70326 | 0.70326 | 0.70326 | 0.0 | 1.96 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.0024683 | 0.0024683 | 0.0024683 | 0.0 | 0.01 Other | | 1.701 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755292 -491.3948 -491.3948 158.1905 -718.03189 466.3564 726.24698 -491.3948 0 755300 -491.39574 -491.39574 76.435081 -70.14291 261.45922 37.988928 -491.39574 0 755400 -491.396 -491.396 3.2292922 2.6261167 4.2198772 2.8418825 -491.396 0 755500 -491.39601 -491.39601 -0.50289765 -0.04295798 -0.96955214 -0.49618284 -491.39601 0 755600 -491.39601 -491.39601 -0.45901719 -0.33044627 -0.21409255 -0.83251275 -491.39601 0 755700 -491.39601 -491.39601 0.25837374 0.45585787 0.040147007 0.27911635 -491.39601 0 755800 -491.39601 -491.39601 0.028953487 0.031458307 0.033267601 0.022134552 -491.39601 0 755900 -491.39601 -491.39601 0.0003401273 0.00010742614 0.00039548229 0.00051747349 -491.39601 0 756000 -491.39601 -491.39601 9.9269295e-07 -3.1528961e-05 -3.9531873e-05 7.4038913e-05 -491.39601 0 756100 -491.39601 -491.39601 -1.8190444e-08 -6.2894369e-09 1.1680404e-08 -5.9962299e-08 -491.39601 0 756133 -491.39601 -491.39601 -2.9535873e-09 -1.0679829e-08 -5.3760215e-09 7.1950883e-09 -491.39601 0 Loop time of 28.5204 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 = -491.394800332 -491.396006798 -491.396006798 Force two-norm initial, final = 0.91018 1.702e-11 Force max component initial, final = 0.574925 8.45749e-12 Final line search alpha, max atom move = 1 8.45749e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.872 | 25.872 | 25.872 | 0.0 | 90.71 Neigh | 0.63743 | 0.63743 | 0.63743 | 0.0 | 2.24 Comm | 0.55218 | 0.55218 | 0.55218 | 0.0 | 1.94 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0018876 | 0.0018876 | 0.0018876 | 0.0 | 0.01 Other | | 1.457 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756133 -491.33607 -491.33607 127.58158 -551.54809 347.88214 586.41067 -491.33607 0 756200 -491.33683 -491.33683 -2.4178665 -3.7412913 -4.9545391 1.442231 -491.33683 0 756300 -491.33684 -491.33684 -1.8958615 1.5545237 0.41755843 -7.6596666 -491.33684 0 756400 -491.33684 -491.33684 -1.4101892 -2.0521406 -1.3589896 -0.81943729 -491.33684 0 756500 -491.33684 -491.33684 -2.3301958 -2.9452167 -1.2820545 -2.7633162 -491.33684 0 756600 -491.33684 -491.33684 -0.045750347 0.21969574 -0.36139584 0.0044490598 -491.33684 0 756700 -491.33684 -491.33684 0.0033963885 0.0025050352 0.007370044 0.00031408627 -491.33684 0 756800 -491.33684 -491.33684 0.00031316458 0.001365172 -0.0011624787 0.00073680041 -491.33684 0 756900 -491.33684 -491.33684 -1.2690636e-05 -5.9805991e-06 -1.5809267e-05 -1.628204e-05 -491.33684 0 757000 -491.33684 -491.33684 9.9438554e-08 1.5779059e-07 1.0515199e-07 3.5373079e-08 -491.33684 0 757100 -491.33684 -491.33684 -4.7712289e-09 -5.4400995e-09 -4.7659632e-09 -4.1076239e-09 -491.33684 0 757139 -491.33684 -491.33684 9.2128819e-10 1.8372414e-09 1.4605959e-09 -5.3397279e-10 -491.33684 0 Loop time of 33.6582 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 = -491.336070957 -491.336842167 -491.336842167 Force two-norm initial, final = 0.712011 2.94685e-12 Force max component initial, final = 0.464268 1.45495e-12 Final line search alpha, max atom move = 1 1.45495e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.998 | 30.998 | 30.998 | 0.0 | 92.10 Neigh | 0.31302 | 0.31302 | 0.31302 | 0.0 | 0.93 Comm | 0.60437 | 0.60437 | 0.60437 | 0.0 | 1.80 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0023451 | 0.0023451 | 0.0023451 | 0.0 | 0.01 Other | | 1.74 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 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 : 757139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757139 -491.29668 -491.29668 86.563171 -358.24185 223.25488 394.67648 -491.29668 0 757200 -491.29703 -491.29703 -3.2303569 -4.2641467 -6.581457 1.1545329 -491.29703 0 757300 -491.29703 -491.29703 -0.48892161 0.33194129 -0.61609573 -1.1826104 -491.29703 0 757400 -491.29703 -491.29703 -0.14765617 -0.27836555 -0.12420694 -0.040396027 -491.29703 0 757500 -491.29703 -491.29703 0.0001463497 -0.0034809423 0.003188674 0.00073131738 -491.29703 0 757600 -491.29703 -491.29703 5.7583253e-05 0.00041747492 -0.00022208719 -2.2637966e-05 -491.29703 0 757700 -491.29703 -491.29703 -7.9128358e-09 8.6530791e-08 -6.8870732e-08 -4.1398566e-08 -491.29703 0 757800 -491.29703 -491.29703 -7.2340524e-09 -2.4600669e-08 5.7628423e-10 2.3222278e-09 -491.29703 0 757851 -491.29703 -491.29703 1.2761679e-08 2.64756e-08 1.5476824e-08 -3.6673874e-09 -491.29703 0 Loop time of 23.9479 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.296683259 -491.297033124 -491.297033124 Force two-norm initial, final = 0.469786 2.47504e-11 Force max component initial, final = 0.312494 2.09662e-11 Final line search alpha, max atom move = 1 2.09662e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.985 | 21.985 | 21.985 | 0.0 | 91.80 Neigh | 0.33499 | 0.33499 | 0.33499 | 0.0 | 1.40 Comm | 0.42224 | 0.42224 | 0.42224 | 0.0 | 1.76 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.022024 | 0.022024 | 0.022024 | 0.0 | 0.09 Other | | 1.183 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 757851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757851 -491.27953 -491.27953 35.589377 -155.85185 92.437356 170.18263 -491.27953 0 757900 -491.2796 -491.2796 2.5024077 -9.7873865 2.9816526 14.312957 -491.2796 0 758000 -491.2796 -491.2796 -2.1660259 -1.4696943 -3.7012459 -1.3271374 -491.2796 0 758100 -491.2796 -491.2796 -0.023763858 0.470084 -0.40727204 -0.13410353 -491.2796 0 758200 -491.2796 -491.2796 0.27398106 0.39173053 0.063770582 0.36644207 -491.2796 0 758208 -491.2796 -491.2796 -0.0018251204 -0.014777527 -0.0017411057 0.011043271 -491.2796 0 Loop time of 12.0888 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.279530185 -491.279603625 -491.279603625 Force two-norm initial, final = 0.2028 4.42806e-05 Force max component initial, final = 0.134753 1.17019e-05 Final line search alpha, max atom move = 1 1.17019e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.947 | 10.947 | 10.947 | 0.0 | 90.55 Neigh | 0.14875 | 0.14875 | 0.14875 | 0.0 | 1.23 Comm | 0.25183 | 0.25183 | 0.25183 | 0.0 | 2.08 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.021306 | 0.021306 | 0.021306 | 0.0 | 0.18 Other | | 0.7197 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758208 -491.28583 -491.28583 -12.685753 57.606322 -34.916795 -60.746786 -491.28583 0 758300 -491.28585 -491.28585 -1.8007249 -1.9658681 0.33733452 -3.7736411 -491.28585 0 758400 -491.28585 -491.28585 -2.2641716 -1.2662496 -3.3242864 -2.2019787 -491.28585 0 758500 -491.28585 -491.28585 -0.48177078 -1.2703244 -0.82635175 0.6513638 -491.28585 0 758600 -491.28585 -491.28585 -0.023571896 -0.15595494 0.10227742 -0.017038178 -491.28585 0 758700 -491.28585 -491.28585 -0.00069174606 -0.0029607702 0.002641655 -0.001756123 -491.28585 0 758750 -491.28585 -491.28585 -0.00018049964 0.0001538898 -0.00072492271 2.9533999e-05 -491.28585 0 Loop time of 18.0445 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 = -491.285833866 -491.285850555 -491.285850555 Force two-norm initial, final = 0.0757161 5.93304e-07 Force max component initial, final = 0.0481011 5.74018e-07 Final line search alpha, max atom move = 1 5.74018e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.71 | 16.71 | 16.71 | 0.0 | 92.60 Neigh | 0.11712 | 0.11712 | 0.11712 | 0.0 | 0.65 Comm | 0.38042 | 0.38042 | 0.38042 | 0.0 | 2.11 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.01 Other | | 0.8354 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 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 : 758750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758750 -491.3151 -491.3151 -60.350966 265.10123 -160.07457 -286.07955 -491.3151 0 758800 -491.31528 -491.31528 -6.7539556 0.75397768 -39.856723 18.840879 -491.31528 0 758900 -491.31529 -491.31529 1.4002682 0.58829464 2.2162537 1.3962563 -491.31529 0 759000 -491.31529 -491.31529 0.48872319 -0.42156572 0.61085253 1.2768828 -491.31529 0 759100 -491.31529 -491.31529 0.22147716 0.33686509 0.0040367592 0.32352964 -491.31529 0 759200 -491.31529 -491.31529 -0.0024339362 0.057572178 -0.068902184 0.0040281974 -491.31529 0 759300 -491.31529 -491.31529 5.4595034e-05 -4.6468977e-05 5.4966467e-05 0.00015528761 -491.31529 0 759400 -491.31529 -491.31529 -9.38547e-07 7.9999352e-06 -2.0478924e-05 9.6633481e-06 -491.31529 0 759500 -491.31529 -491.31529 -1.4295807e-08 -1.4187529e-08 -2.2709182e-08 -5.99071e-09 -491.31529 0 759600 -491.31529 -491.31529 3.5169517e-08 3.3543337e-08 6.5507486e-08 6.4577292e-09 -491.31529 0 759673 -491.31529 -491.31529 3.096149e-10 1.5383256e-09 2.7254799e-09 -3.3349607e-09 -491.31529 0 Loop time of 31.008 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.315098895 -491.315291747 -491.315291747 Force two-norm initial, final = 0.342997 6.80947e-12 Force max component initial, final = 0.226525 2.64079e-12 Final line search alpha, max atom move = 1 2.64079e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.488 | 28.488 | 28.488 | 0.0 | 91.87 Neigh | 0.42412 | 0.42412 | 0.42412 | 0.0 | 1.37 Comm | 0.56242 | 0.56242 | 0.56242 | 0.0 | 1.81 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0021613 | 0.0021613 | 0.0021613 | 0.0 | 0.01 Other | | 1.53 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 759673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759673 -491.36519 -491.36519 -99.339313 463.65773 -280.17721 -481.49846 -491.36519 0 759700 -491.36568 -491.36568 -10.003804 -34.159807 -8.0774417 12.225837 -491.36568 0 759800 -491.36573 -491.36573 -0.2347188 -5.7850788 -0.41647517 5.4973976 -491.36573 0 759900 -491.36573 -491.36573 -0.079933711 0.006534987 0.1549012 -0.40123732 -491.36573 0 760000 -491.36573 -491.36573 -0.077938209 -0.31624668 -0.07905417 0.16148623 -491.36573 0 760100 -491.36573 -491.36573 0.010400793 0.00099078093 0.020045269 0.010166329 -491.36573 0 760200 -491.36573 -491.36573 0.0010614301 0.0008863512 0.00017405961 0.0021238795 -491.36573 0 760300 -491.36573 -491.36573 3.6201723e-05 4.1757368e-05 3.0838847e-05 3.6008954e-05 -491.36573 0 760400 -491.36573 -491.36573 8.2138144e-09 -5.1670369e-07 -5.7120376e-07 1.1125489e-06 -491.36573 0 760445 -491.36573 -491.36573 -5.2450914e-08 -6.1498719e-07 4.4620073e-07 1.1433722e-08 -491.36573 0 Loop time of 26.0323 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.365186942 -491.365733202 -491.365733202 Force two-norm initial, final = 0.588829 6.15685e-10 Force max component initial, final = 0.381248 4.86837e-10 Final line search alpha, max atom move = 1 4.86837e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.606 | 23.606 | 23.606 | 0.0 | 90.68 Neigh | 0.47898 | 0.47898 | 0.47898 | 0.0 | 1.84 Comm | 0.46578 | 0.46578 | 0.46578 | 0.0 | 1.79 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.09 Other | | 1.458 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760445 -491.43221 -491.43221 -142.77466 628.18366 -402.06082 -654.4468 -491.43221 0 760500 -491.43317 -491.43317 0.43368986 2.5057108 0.98714515 -2.1917864 -491.43317 0 760600 -491.4332 -491.4332 0.15216738 -1.2344455 0.97196831 0.71897929 -491.4332 0 760700 -491.4332 -491.4332 1.6374289 1.2224778 1.2941172 2.3956917 -491.4332 0 760800 -491.4332 -491.4332 -0.17639029 -0.14881796 -0.13295275 -0.24740016 -491.4332 0 760900 -491.4332 -491.4332 7.2827824e-05 5.0996804e-05 7.380729e-06 0.00016010594 -491.4332 0 761000 -491.4332 -491.4332 1.72061e-07 8.2793878e-07 1.3508839e-06 -1.6626397e-06 -491.4332 0 761100 -491.4332 -491.4332 -3.1016409e-09 -1.8801233e-08 3.2053506e-09 6.2909594e-09 -491.4332 0 761189 -491.4332 -491.4332 1.8091381e-08 1.6761214e-08 2.4761223e-08 1.2751707e-08 -491.4332 0 Loop time of 25.2577 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.432213167 -491.433203109 -491.433203109 Force two-norm initial, final = 0.804896 2.62839e-11 Force max component initial, final = 0.518156 1.96057e-11 Final line search alpha, max atom move = 1 1.96057e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.083 | 23.083 | 23.083 | 0.0 | 91.39 Neigh | 0.62269 | 0.62269 | 0.62269 | 0.0 | 2.47 Comm | 0.44421 | 0.44421 | 0.44421 | 0.0 | 1.76 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.01 Other | | 1.106 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761189 -491.51026 -491.51026 -160.65899 774.53352 -507.18583 -749.32466 -491.51026 0 761200 -491.51135 -491.51135 17.938948 2.6619847 23.978416 27.176444 -491.51135 0 761300 -491.5116 -491.5116 3.5912817 21.089564 -7.9779228 -2.3377957 -491.5116 0 761400 -491.51161 -491.51161 -1.389271 0.16739793 -0.98049322 -3.3547177 -491.51161 0 761500 -491.51161 -491.51161 -0.15665206 1.0764312 -1.3699951 -0.17639229 -491.51161 0 761600 -491.51161 -491.51161 0.0019223928 -0.00075150359 0.0055767553 0.00094192666 -491.51161 0 761700 -491.51161 -491.51161 0.0020043671 0.00058311502 0.0037721423 0.0016578439 -491.51161 0 761800 -491.51161 -491.51161 3.1475981e-05 6.4901205e-05 -1.6865741e-06 3.1213313e-05 -491.51161 0 Loop time of 21.0225 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.510258278 -491.511606688 -491.511606688 Force two-norm initial, final = 0.964421 5.73421e-08 Force max component initial, final = 0.613182 5.13613e-08 Final line search alpha, max atom move = 1 5.13613e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.608 | 18.608 | 18.608 | 0.0 | 88.52 Neigh | 0.75234 | 0.75234 | 0.75234 | 0.0 | 3.58 Comm | 0.43666 | 0.43666 | 0.43666 | 0.0 | 2.08 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.01 Other | | 1.223 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 69 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 : 761800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761800 -491.59132 -491.59132 -169.91874 873.63284 -604.68071 -778.70835 -491.59132 0 761900 -491.59281 -491.59281 -10.765853 -24.32205 2.7394393 -10.714949 -491.59281 0 762000 -491.59282 -491.59282 0.42799913 1.5623845 1.3504736 -1.6288607 -491.59282 0 762100 -491.59282 -491.59282 -0.015343671 -0.024776017 0.06325875 -0.084513745 -491.59282 0 762200 -491.59282 -491.59282 0.019898648 0.008705198 -0.0012766133 0.052267359 -491.59282 0 762300 -491.59282 -491.59282 -7.6106311e-06 0.00012749509 -0.00014433571 -5.9912698e-06 -491.59282 0 762400 -491.59282 -491.59282 1.3907837e-07 1.3719193e-07 2.5038176e-07 2.9661426e-08 -491.59282 0 762500 -491.59282 -491.59282 4.2529056e-08 2.6331803e-07 -7.6429403e-08 -5.9301462e-08 -491.59282 0 762545 -491.59282 -491.59282 1.0491306e-10 8.2572642e-10 3.3121682e-09 -3.8231554e-09 -491.59282 0 Loop time of 25.2887 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 = -491.591320333 -491.592817839 -491.592817839 Force two-norm initial, final = 1.06359 1.3267e-11 Force max component initial, final = 0.691571 3.63464e-12 Final line search alpha, max atom move = 1 3.63464e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.956 | 22.956 | 22.956 | 0.0 | 90.78 Neigh | 0.69744 | 0.69744 | 0.69744 | 0.0 | 2.76 Comm | 0.31453 | 0.31453 | 0.31453 | 0.0 | 1.24 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.00174 | 0.00174 | 0.00174 | 0.0 | 0.01 Other | | 1.318 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762545 -491.66534 -491.66534 -150.87627 926.29477 -677.06557 -701.858 -491.66534 0 762600 -491.66663 -491.66663 -31.075077 -38.173806 -18.012353 -37.039073 -491.66663 0 762700 -491.66665 -491.66665 1.9432012 1.7975361 2.7508696 1.2811978 -491.66665 0 762800 -491.66665 -491.66665 0.71958763 1.4552981 0.046870271 0.65659451 -491.66665 0 762900 -491.66665 -491.66665 0.0054181614 0.0058064241 0.0056877069 0.0047603531 -491.66665 0 763000 -491.66665 -491.66665 -8.7255598e-08 3.4709013e-08 6.7148424e-08 -3.6362423e-07 -491.66665 0 763100 -491.66665 -491.66665 9.8807136e-09 6.4573373e-08 -9.0755087e-09 -2.5855723e-08 -491.66665 0 763122 -491.66665 -491.66665 -1.0921165e-08 -8.7121709e-09 -7.0452257e-09 -1.7006098e-08 -491.66665 0 Loop time of 19.5332 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.66533732 -491.666650323 -491.666650323 Force two-norm initial, final = 1.08157 1.96096e-11 Force max component initial, final = 0.733185 1.34621e-11 Final line search alpha, max atom move = 1 1.34621e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.907 | 17.907 | 17.907 | 0.0 | 91.67 Neigh | 0.35887 | 0.35887 | 0.35887 | 0.0 | 1.84 Comm | 0.36645 | 0.36645 | 0.36645 | 0.0 | 1.88 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.01 Other | | 0.8993 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 763122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763122 -491.72076 -491.72076 -114.6652 918.97803 -735.27744 -527.6962 -491.72076 0 763200 -491.7216 -491.7216 -16.049943 -35.782877 -5.3699249 -6.9970281 -491.7216 0 763300 -491.72162 -491.72162 1.7417754 0.13010845 2.5532345 2.5419834 -491.72162 0 763400 -491.72162 -491.72162 -0.0090663463 -0.086006653 -0.052486833 0.11129445 -491.72162 0 763500 -491.72162 -491.72162 0.0035975947 0.054351986 -0.040538817 -0.0030203848 -491.72162 0 763600 -491.72162 -491.72162 0.00010328342 0.00075421065 0.00021878235 -0.00066314273 -491.72162 0 763636 -491.72162 -491.72162 2.8279595e-06 -2.5833587e-05 5.0943722e-05 -1.6626256e-05 -491.72162 0 Loop time of 17.8109 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.720760307 -491.721619341 -491.721619341 Force two-norm initial, final = 1.03091 1.22246e-07 Force max component initial, final = 0.727331 4.03293e-08 Final line search alpha, max atom move = 1 4.03293e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.939 | 15.939 | 15.939 | 0.0 | 89.49 Neigh | 0.63255 | 0.63255 | 0.63255 | 0.0 | 3.55 Comm | 0.35618 | 0.35618 | 0.35618 | 0.0 | 2.00 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.01 Other | | 0.8813 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763636 -491.74565 -491.74565 -49.327544 842.58608 -756.82102 -233.7477 -491.74565 0 763700 -491.74601 -491.74601 -12.005319 -13.252458 -8.9847582 -13.778742 -491.74601 0 763800 -491.74601 -491.74601 0.11715057 -4.8835288 1.1181177 4.1168627 -491.74601 0 763900 -491.74601 -491.74601 -0.077585215 -0.27442347 0.077405945 -0.035738118 -491.74601 0 764000 -491.74601 -491.74601 -0.003857539 -0.0042912892 -0.0020492847 -0.0052320431 -491.74601 0 764073 -491.74601 -491.74601 6.3115738e-05 -5.7697416e-05 0.00017751374 6.9530894e-05 -491.74601 0 Loop time of 14.8 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.745652672 -491.746013141 -491.746013141 Force two-norm initial, final = 0.917845 3.97105e-07 Force max component initial, final = 0.666827 1.40526e-07 Final line search alpha, max atom move = 1 1.40526e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.327 | 13.327 | 13.327 | 0.0 | 90.04 Neigh | 0.30608 | 0.30608 | 0.30608 | 0.0 | 2.07 Comm | 0.35094 | 0.35094 | 0.35094 | 0.0 | 2.37 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.01 Other | | 0.8151 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 764073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764073 -491.72962 -491.72962 35.700616 705.73275 -749.2025 150.5716 -491.72962 0 764100 -491.72986 -491.72986 4.8664792 -0.46419644 -3.1271603 18.190794 -491.72986 0 764200 -491.72987 -491.72987 1.888011 -1.9376544 3.6906164 3.9110711 -491.72987 0 764300 -491.72987 -491.72987 -0.05537198 -0.069917966 -0.087037205 -0.0091607674 -491.72987 0 764400 -491.72987 -491.72987 -0.014238301 0.0081227837 -0.035903835 -0.014933853 -491.72987 0 764500 -491.72987 -491.72987 3.7676118e-05 -0.00029081816 9.9653327e-06 0.00039388118 -491.72987 0 764570 -491.72987 -491.72987 -5.9542587e-07 -6.1501497e-07 -5.2901333e-07 -6.4224931e-07 -491.72987 0 Loop time of 16.652 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 = -491.729615559 -491.729870804 -491.729870804 Force two-norm initial, final = 0.824943 1.2206e-09 Force max component initial, final = 0.592906 5.08255e-10 Final line search alpha, max atom move = 1 5.08255e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.326 | 15.326 | 15.326 | 0.0 | 92.04 Neigh | 0.26298 | 0.26298 | 0.26298 | 0.0 | 1.58 Comm | 0.27089 | 0.27089 | 0.27089 | 0.0 | 1.63 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.01 Other | | 0.7902 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 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 : 764570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764570 -491.66604 -491.66604 132.85349 499.9687 -712.4594 611.05116 -491.66604 0 764600 -491.66694 -491.66694 -2.5273759 27.55093 -21.697174 -13.435884 -491.66694 0 764700 -491.66701 -491.66701 1.5179842 1.6926866 1.9314858 0.92978027 -491.66701 0 764800 -491.66701 -491.66701 1.8074394 2.7858327 3.279942 -0.64345643 -491.66701 0 764900 -491.66701 -491.66701 -0.02792872 0.029182352 -0.28994509 0.17697657 -491.66701 0 765000 -491.66701 -491.66701 0.028784974 0.20659957 -0.050761029 -0.069483621 -491.66701 0 765100 -491.66701 -491.66701 0.0012413353 -0.00058365652 0.0049791475 -0.00067148519 -491.66701 0 765200 -491.66701 -491.66701 -0.00020638293 -0.00037278388 -0.00012453483 -0.00012183009 -491.66701 0 765300 -491.66701 -491.66701 -3.9163941e-08 3.7053778e-07 -3.3880146e-07 -1.4922814e-07 -491.66701 0 765396 -491.66701 -491.66701 1.38228e-07 1.7805476e-07 1.3353123e-07 1.0309802e-07 -491.66701 0 Loop time of 27.8181 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.666039444 -491.667006801 -491.667006801 Force two-norm initial, final = 0.85874 1.97737e-10 Force max component initial, final = 0.563839 1.40896e-10 Final line search alpha, max atom move = 1 1.40896e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.759 | 25.759 | 25.759 | 0.0 | 92.60 Neigh | 0.42722 | 0.42722 | 0.42722 | 0.0 | 1.54 Comm | 0.46464 | 0.46464 | 0.46464 | 0.0 | 1.67 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.08 Other | | 1.144 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765396 -491.55392 -491.55392 233.20104 260.61148 -650.4641 1089.4557 -491.55392 0 765400 -491.55559 -491.55559 311.69553 -116.19176 432.17996 619.09838 -491.55559 0 765500 -491.55658 -491.55658 -6.4416487 23.522512 1.697715 -44.545173 -491.55658 0 765600 -491.55658 -491.55658 0.25750972 4.362869 0.26144541 -3.8517852 -491.55658 0 765700 -491.55658 -491.55658 0.30069572 0.5908867 -0.33715429 0.64835477 -491.55658 0 765800 -491.55658 -491.55658 -0.00978813 0.04953845 -0.024012833 -0.054890007 -491.55658 0 765900 -491.55658 -491.55658 -0.00024369008 -0.0013450153 -0.00025125276 0.00086519786 -491.55658 0 765936 -491.55658 -491.55658 -4.0195541e-05 0.00057295116 0.00020310069 -0.00089663847 -491.55658 0 Loop time of 18.6326 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.553922986 -491.556584415 -491.556584415 Force two-norm initial, final = 1.06797 8.62918e-07 Force max component initial, final = 0.862256 7.09543e-07 Final line search alpha, max atom move = 1 7.09543e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.872 | 16.872 | 16.872 | 0.0 | 90.55 Neigh | 0.59193 | 0.59193 | 0.59193 | 0.0 | 3.18 Comm | 0.32278 | 0.32278 | 0.32278 | 0.0 | 1.73 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.01 Other | | 0.8444 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765936 -491.39847 -491.39847 321.85851 0.69343055 -566.37053 1531.2526 -491.39847 0 766000 -491.40336 -491.40336 52.833596 -12.260225 116.51767 54.24334 -491.40336 0 766100 -491.40348 -491.40348 -2.052864 2.1457188 -14.409409 6.1050978 -491.40348 0 766200 -491.40348 -491.40348 0.062068837 1.1124892 -0.57164019 -0.35464253 -491.40348 0 766300 -491.40348 -491.40348 -0.34509836 -0.83850469 -0.43577701 0.23898663 -491.40348 0 766400 -491.40349 -491.40349 -0.035049519 0.047572559 -0.16085206 0.0081309452 -491.40349 0 766500 -491.40349 -491.40349 -0.00015561839 0.00037673187 -0.00092339731 7.9810284e-05 -491.40349 0 766600 -491.40349 -491.40349 -7.9157386e-05 -0.00016325615 -0.00020857698 0.00013436097 -491.40349 0 766700 -491.40349 -491.40349 4.0729039e-07 5.5448364e-07 3.9839413e-07 2.6899339e-07 -491.40349 0 766739 -491.40349 -491.40349 -4.101161e-08 -1.195435e-07 -3.8295714e-08 3.4804389e-08 -491.40349 0 Loop time of 27.5944 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.398471002 -491.403485285 -491.403485285 Force two-norm initial, final = 1.35847 1.04505e-10 Force max component initial, final = 1.21208 9.46481e-11 Final line search alpha, max atom move = 1 9.46481e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.747 | 24.747 | 24.747 | 0.0 | 89.68 Neigh | 0.92186 | 0.92186 | 0.92186 | 0.0 | 3.34 Comm | 0.61859 | 0.61859 | 0.61859 | 0.0 | 2.24 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.01 Other | | 1.305 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766739 -491.20959 -491.20959 401.34595 -236.1052 -473.14142 1913.2845 -491.20959 0 766800 -491.21692 -491.21692 -14.858439 1.4927871 -6.3858204 -39.682284 -491.21692 0 766900 -491.21706 -491.21706 -1.2669865 3.3057434 -9.9529373 2.8462345 -491.21706 0 767000 -491.21706 -491.21706 -0.71881508 -0.7496802 -0.41931508 -0.98744995 -491.21706 0 767100 -491.21706 -491.21706 0.6715913 0.97346755 0.51228701 0.52901934 -491.21706 0 767200 -491.21706 -491.21706 0.0061659881 0.025552325 0.00023264912 -0.0072870094 -491.21706 0 767300 -491.21706 -491.21706 0.050116578 0.10674095 0.017506431 0.02610235 -491.21706 0 767400 -491.21706 -491.21706 0.0047952516 0.013298965 -0.013384774 0.014471564 -491.21706 0 767500 -491.21706 -491.21706 1.7635089e-06 5.3942429e-05 6.3048641e-05 -0.00011170054 -491.21706 0 767600 -491.21706 -491.21706 -1.1131802e-09 2.5224772e-09 3.4694937e-09 -9.3315116e-09 -491.21706 0 767700 -491.21706 -491.21706 1.5738461e-08 7.5455222e-09 1.7334682e-08 2.2335178e-08 -491.21706 0 767708 -491.21706 -491.21706 -5.6388861e-09 -4.030644e-09 -8.3153126e-09 -4.5707017e-09 -491.21706 0 Loop time of 32.729 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 = -491.209593092 -491.217061142 -491.217061142 Force two-norm initial, final = 1.65404 8.79571e-12 Force max component initial, final = 1.51476 6.58545e-12 Final line search alpha, max atom move = 1 6.58545e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.779 | 29.779 | 29.779 | 0.0 | 90.99 Neigh | 0.71628 | 0.71628 | 0.71628 | 0.0 | 2.19 Comm | 0.59933 | 0.59933 | 0.59933 | 0.0 | 1.83 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.00 Modify | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.07 Other | | 1.611 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767708 -490.99982 -490.99982 454.00208 -438.59714 -381.73073 2182.3341 -490.99982 0 767800 -491.00905 -491.00905 19.595538 7.9678006 43.422022 7.3967909 -491.00905 0 767900 -491.00915 -491.00915 -0.19566731 -6.2764801 7.1267345 -1.4372563 -491.00915 0 768000 -491.00915 -491.00915 0.82026416 0.65203765 -0.89713196 2.7058868 -491.00915 0 768100 -491.00915 -491.00915 -0.0085235573 -0.053523941 -0.039160993 0.067114262 -491.00915 0 768200 -491.00915 -491.00915 0.0086281554 0.015741965 0.0016604132 0.0084820884 -491.00915 0 768300 -491.00915 -491.00915 0.00018513265 0.00039663097 0.00018795992 -2.9192935e-05 -491.00915 0 768400 -491.00915 -491.00915 1.5804041e-07 -1.2646422e-06 1.908001e-06 -1.6923752e-07 -491.00915 0 768500 -491.00915 -491.00915 4.4799181e-08 1.8328602e-08 5.1869444e-08 6.4199496e-08 -491.00915 0 768561 -491.00915 -491.00915 8.5639299e-09 7.4778094e-09 3.097362e-09 1.5116618e-08 -491.00915 0 Loop time of 29.2247 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.999818475 -491.009149247 -491.009149247 Force two-norm initial, final = 1.88057 1.65482e-11 Force max component initial, final = 1.72818 1.1968e-11 Final line search alpha, max atom move = 1 1.1968e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.426 | 26.426 | 26.426 | 0.0 | 90.42 Neigh | 0.97515 | 0.97515 | 0.97515 | 0.0 | 3.34 Comm | 0.52288 | 0.52288 | 0.52288 | 0.0 | 1.79 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0019491 | 0.0019491 | 0.0019491 | 0.0 | 0.01 Other | | 1.298 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768561 -490.78172 -490.78172 480.67142 -582.8613 -297.23109 2322.1066 -490.78172 0 768600 -490.79136 -490.79136 -21.251904 66.005225 -35.832721 -93.928217 -490.79136 0 768700 -490.79195 -490.79195 3.2077055 4.9930525 3.5746794 1.0553845 -490.79195 0 768800 -490.79195 -490.79195 -0.47984235 0.8810758 -3.2653915 0.94478864 -490.79195 0 768900 -490.79195 -490.79195 -0.72209381 -0.67324752 -0.81506082 -0.67797308 -490.79195 0 769000 -490.79195 -490.79195 -0.064736979 0.30140395 -0.020713262 -0.47490162 -490.79195 0 769100 -490.79195 -490.79195 -0.0030463014 -0.002504629 0.0067169655 -0.013351241 -490.79195 0 769200 -490.79195 -490.79195 -0.0066794022 -0.013962609 -0.0018540789 -0.0042215193 -490.79195 0 769300 -490.79195 -490.79195 -5.4376077e-06 -1.5710069e-05 3.6555488e-06 -4.2583027e-06 -490.79195 0 769400 -490.79195 -490.79195 1.1774038e-08 -7.1606931e-09 1.9252904e-08 2.3229904e-08 -490.79195 0 769423 -490.79195 -490.79195 4.9272011e-10 -5.8090995e-09 6.0368685e-09 1.2503912e-09 -490.79195 0 Loop time of 29.2693 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.781724835 -490.79195176 -490.79195176 Force two-norm initial, final = 2.00673 1.05211e-11 Force max component initial, final = 1.83938 4.78329e-12 Final line search alpha, max atom move = 1 4.78329e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.692 | 26.692 | 26.692 | 0.0 | 91.19 Neigh | 0.76777 | 0.76777 | 0.76777 | 0.0 | 2.62 Comm | 0.55303 | 0.55303 | 0.55303 | 0.0 | 1.89 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.022474 | 0.022474 | 0.022474 | 0.0 | 0.08 Other | | 1.234 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769423 -490.56648 -490.56648 481.67884 -670.81304 -226.38236 2342.2319 -490.56648 0 769500 -490.57643 -490.57643 -34.804992 -57.954427 -19.20018 -27.26037 -490.57643 0 769600 -490.57657 -490.57657 4.2498559 4.7408693 4.1038441 3.9048542 -490.57657 0 769700 -490.57657 -490.57657 0.59860364 0.74232464 -0.53663428 1.5901206 -490.57657 0 769800 -490.57657 -490.57657 -0.018928913 0.49430077 0.063532006 -0.61461952 -490.57657 0 769900 -490.57657 -490.57657 -0.25426407 -0.27910991 -0.38713668 -0.096545626 -490.57657 0 770000 -490.57657 -490.57657 -0.00654534 -0.017218973 -0.0039209701 0.0015039234 -490.57657 0 770100 -490.57657 -490.57657 -0.00012340864 0.00014885365 -2.0213533e-05 -0.00049886603 -490.57657 0 770200 -490.57657 -490.57657 3.4709906e-07 4.2386264e-07 3.1856478e-07 2.9886976e-07 -490.57657 0 770242 -490.57657 -490.57657 7.1753649e-09 3.9022254e-10 3.5564054e-09 1.7579467e-08 -490.57657 0 Loop time of 27.7481 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.566477774 -490.576568402 -490.576568402 Force two-norm initial, final = 2.03282 3.86931e-11 Force max component initial, final = 1.85589 1.39264e-11 Final line search alpha, max atom move = 1 1.39264e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.87 | 24.87 | 24.87 | 0.0 | 89.63 Neigh | 0.82152 | 0.82152 | 0.82152 | 0.0 | 2.96 Comm | 0.48628 | 0.48628 | 0.48628 | 0.0 | 1.75 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.022245 | 0.022245 | 0.022245 | 0.0 | 0.08 Other | | 1.548 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770242 -490.54134 -490.54134 77.244081 -3.3927511 -140.29193 375.41692 -490.54134 0 770300 -490.5416 -490.5416 16.253737 20.063751 5.5437337 23.153725 -490.5416 0 770400 -490.5416 -490.5416 -2.5835136 -1.8722883 -4.2483632 -1.6298892 -490.5416 0 770500 -490.5416 -490.5416 -0.78862894 -1.5212172 -1.773092 0.92842237 -490.5416 0 770600 -490.54161 -490.54161 -1.283339 -0.75673001 -1.0786365 -2.0146503 -490.54161 0 770700 -490.54161 -490.54161 0.026272417 0.05874052 0.0069221701 0.01315456 -490.54161 0 770731 -490.54161 -490.54161 -0.0042299335 0.00098809594 -0.0029615726 -0.010716324 -490.54161 0 Loop time of 16.5787 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.541343182 -490.541605409 -490.541605409 Force two-norm initial, final = 0.331931 1.32855e-05 Force max component initial, final = 0.297558 8.49358e-06 Final line search alpha, max atom move = 1 8.49358e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.028 | 15.028 | 15.028 | 0.0 | 90.64 Neigh | 0.36176 | 0.36176 | 0.36176 | 0.0 | 2.18 Comm | 0.33751 | 0.33751 | 0.33751 | 0.0 | 2.04 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.13 Other | | 0.8301 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770731 -490.32463 -490.32463 470.85572 -697.25827 -191.63134 2301.4568 -490.32463 0 770800 -490.33393 -490.33393 14.080886 22.334422 1.2487251 18.65951 -490.33393 0 770900 -490.33404 -490.33404 -0.57323836 -3.5087952 0.73749335 1.0515868 -490.33404 0 771000 -490.33404 -490.33404 -0.83165666 0.30894213 -2.7266307 -0.077281469 -490.33404 0 771100 -490.33404 -490.33404 0.0063852546 -0.0042409334 -0.0031338307 0.026530528 -490.33404 0 771200 -490.33404 -490.33404 -9.5240219e-05 -0.00015478871 -0.00013391107 2.9791179e-06 -490.33404 0 771300 -490.33404 -490.33404 -7.7313385e-07 9.4228643e-07 -1.4545745e-06 -1.8071134e-06 -490.33404 0 771400 -490.33404 -490.33404 -6.5958381e-08 -1.1223977e-07 -5.3739834e-08 -3.1895541e-08 -490.33404 0 771500 -490.33404 -490.33404 -2.2027115e-10 4.3162481e-09 2.8992102e-09 -7.8762717e-09 -490.33404 0 771524 -490.33404 -490.33404 -9.6019421e-10 -1.5892431e-09 -1.6822086e-09 3.9086907e-10 -490.33404 0 Loop time of 27.1854 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.324628091 -490.334042382 -490.334042382 Force two-norm initial, final = 2.00176 3.34722e-12 Force max component initial, final = 1.82425 1.33375e-12 Final line search alpha, max atom move = 1 1.33375e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.757 | 24.757 | 24.757 | 0.0 | 91.07 Neigh | 0.83194 | 0.83194 | 0.83194 | 0.0 | 3.06 Comm | 0.53077 | 0.53077 | 0.53077 | 0.0 | 1.95 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.01 Other | | 1.064 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71114 ave 71114 max 71114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71114 Ave neighs/atom = 613.052 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771524 -490.13792 -490.13792 428.26236 -685.45504 -143.54332 2113.7854 -490.13792 0 771600 -490.14562 -490.14562 -1.3064368 -6.9426815 14.368201 -11.34483 -490.14562 0 771700 -490.1457 -490.1457 6.7656965 -0.60076032 9.9331948 10.964655 -490.1457 0 771800 -490.1457 -490.1457 -0.16583986 -0.68604641 -0.13007363 0.31860045 -490.1457 0 771900 -490.1457 -490.1457 0.014196267 0.036895661 0.0088046072 -0.0031114681 -490.1457 0 772000 -490.1457 -490.1457 -0.00074679733 -0.00016493739 -0.0050083629 0.0029329083 -490.1457 0 772100 -490.1457 -490.1457 1.9201858e-06 8.9991766e-06 4.7636399e-06 -8.002259e-06 -490.1457 0 772200 -490.1457 -490.1457 1.3199502e-08 2.3574258e-08 6.3084634e-09 9.7157842e-09 -490.1457 0 772215 -490.1457 -490.1457 -7.6038044e-09 -3.6916604e-09 1.5090131e-08 -3.4209884e-08 -490.1457 0 Loop time of 23.7733 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.137924587 -490.145701628 -490.145701628 Force two-norm initial, final = 1.84585 3.75074e-11 Force max component initial, final = 1.67602 2.71212e-11 Final line search alpha, max atom move = 1 2.71212e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.273 | 21.273 | 21.273 | 0.0 | 89.48 Neigh | 0.90662 | 0.90662 | 0.90662 | 0.0 | 3.81 Comm | 0.49845 | 0.49845 | 0.49845 | 0.0 | 2.10 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.01 Other | | 1.093 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772215 -489.97575 -489.97575 375.34188 -626.24636 -104.22058 1856.4926 -489.97575 0 772300 -489.98159 -489.98159 19.348738 8.0707979 13.308017 36.6674 -489.98159 0 772400 -489.98166 -489.98166 2.3414213 14.125408 -1.2069727 -5.8941711 -489.98166 0 772500 -489.98166 -489.98166 0.1852482 0.3717319 0.177017 0.0069956991 -489.98166 0 772600 -489.98166 -489.98166 -0.015929291 -0.015024373 -0.021698793 -0.011064708 -489.98166 0 772700 -489.98166 -489.98166 -6.1715066e-06 -1.110354e-05 -2.6832679e-06 -4.7277117e-06 -489.98166 0 772800 -489.98166 -489.98166 -1.5069939e-08 -8.724985e-08 -5.9382085e-08 1.0142212e-07 -489.98166 0 772900 -489.98166 -489.98166 2.0091953e-08 1.0074843e-07 -3.1235707e-08 -9.2368656e-09 -489.98166 0 773000 -489.98166 -489.98166 2.164335e-09 -1.4447479e-09 1.6149622e-08 -8.2118687e-09 -489.98166 0 773077 -489.98166 -489.98166 -7.2794246e-09 -3.8792875e-09 -6.8247801e-09 -1.1134206e-08 -489.98166 0 Loop time of 29.5086 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.975748908 -489.981662053 -489.981662053 Force two-norm initial, final = 1.62529 1.10425e-11 Force max component initial, final = 1.47246 8.82997e-12 Final line search alpha, max atom move = 1 8.82997e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.56 | 26.56 | 26.56 | 0.0 | 90.01 Neigh | 1.0236 | 1.0236 | 1.0236 | 0.0 | 3.47 Comm | 0.63955 | 0.63955 | 0.63955 | 0.0 | 2.17 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.022382 | 0.022382 | 0.022382 | 0.0 | 0.08 Other | | 1.263 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71042 ave 71042 max 71042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71042 Ave neighs/atom = 612.431 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773077 -489.84144 -489.84144 314.16668 -535.72814 -73.601883 1551.8301 -489.84144 0 773100 -489.84512 -489.84512 6.8882484 -4.5798253 13.794112 11.450458 -489.84512 0 773200 -489.84552 -489.84552 -3.08588 -6.7424004 -0.64162474 -1.8736148 -489.84552 0 773300 -489.84553 -489.84553 2.6857141 4.0675783 0.90269334 3.0868706 -489.84553 0 773400 -489.84553 -489.84553 -0.19895893 0.27821178 -0.094120249 -0.78096833 -489.84553 0 773500 -489.84553 -489.84553 -0.1320016 -0.13174135 -0.12769664 -0.13656681 -489.84553 0 773600 -489.84553 -489.84553 0.015873618 0.036697652 0.012447484 -0.0015242829 -489.84553 0 773700 -489.84553 -489.84553 -9.159171e-06 6.185577e-05 -0.00028855085 0.00019921757 -489.84553 0 773780 -489.84553 -489.84553 1.4140423e-06 6.999509e-06 2.4310163e-06 -5.1883983e-06 -489.84553 0 Loop time of 23.9999 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 = -489.841441694 -489.845527269 -489.845527269 Force two-norm initial, final = 1.36048 1.57785e-08 Force max component initial, final = 1.23115 5.55514e-09 Final line search alpha, max atom move = 1 5.55514e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.693 | 21.693 | 21.693 | 0.0 | 90.39 Neigh | 0.64365 | 0.64365 | 0.64365 | 0.0 | 2.68 Comm | 0.63309 | 0.63309 | 0.63309 | 0.0 | 2.64 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.042371 | 0.042371 | 0.042371 | 0.0 | 0.18 Other | | 0.9869 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71002 ave 71002 max 71002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71002 Ave neighs/atom = 612.086 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773780 -489.73727 -489.73727 244.23657 -427.74638 -50.420801 1210.8769 -489.73727 0 773800 -489.73944 -489.73944 -31.090368 -56.153245 -35.726988 -1.3908701 -489.73944 0 773900 -489.73974 -489.73974 1.1570089 7.4928828 -14.534924 10.513068 -489.73974 0 774000 -489.73974 -489.73974 -0.95687179 0.67715085 -1.1251875 -2.4225787 -489.73974 0 774100 -489.73974 -489.73974 -0.92296165 0.020360415 -0.87528013 -1.9139652 -489.73974 0 774200 -489.73974 -489.73974 0.018477443 0.16464287 0.035083237 -0.14429377 -489.73974 0 774300 -489.73974 -489.73974 -0.21130266 -0.26012471 -0.16754898 -0.20623429 -489.73974 0 774365 -489.73974 -489.73974 0.0024780411 0.00063097083 0.0015741633 0.005228989 -489.73974 0 Loop time of 20.1211 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 = -489.737269999 -489.739744624 -489.739744624 Force two-norm initial, final = 1.06347 6.66088e-06 Force max component initial, final = 0.96087 4.14911e-06 Final line search alpha, max atom move = 1 4.14911e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.834 | 17.834 | 17.834 | 0.0 | 88.63 Neigh | 0.85651 | 0.85651 | 0.85651 | 0.0 | 4.26 Comm | 0.56792 | 0.56792 | 0.56792 | 0.0 | 2.82 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.01 Other | | 0.8608 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774365 -489.66473 -489.66473 169.12409 -302.29893 -34.173308 843.84452 -489.66473 0 774400 -489.66587 -489.66587 -54.152126 35.65355 -112.36854 -85.741383 -489.66587 0 774500 -489.66594 -489.66594 0.3154621 -0.43780134 3.1422083 -1.7580207 -489.66594 0 774600 -489.66595 -489.66595 -0.80268706 1.8479727 -0.72536756 -3.5306664 -489.66595 0 774700 -489.66595 -489.66595 -0.14938383 -0.15753072 -0.61992583 0.32930504 -489.66595 0 774800 -489.66595 -489.66595 0.051898419 0.05473169 0.042655766 0.0583078 -489.66595 0 774900 -489.66595 -489.66595 0.00081897828 0.019384231 0.007230271 -0.024157567 -489.66595 0 775000 -489.66595 -489.66595 -0.0012005792 -0.0015553065 -0.00072052467 -0.0013259064 -489.66595 0 775053 -489.66595 -489.66595 3.4837496e-05 4.8883413e-05 9.0757409e-05 -3.5128334e-05 -489.66595 0 Loop time of 23.4487 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.664733654 -489.66594595 -489.66594595 Force two-norm initial, final = 0.74235 1.45047e-07 Force max component initial, final = 0.669739 7.20387e-08 Final line search alpha, max atom move = 1 7.20387e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.163 | 21.163 | 21.163 | 0.0 | 90.25 Neigh | 0.64114 | 0.64114 | 0.64114 | 0.0 | 2.73 Comm | 0.46422 | 0.46422 | 0.46422 | 0.0 | 1.98 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.01 Other | | 1.178 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775053 -489.6247 -489.6247 95.320021 -166.15555 -17.251574 469.36718 -489.6247 0 775100 -489.62507 -489.62507 -5.8117221 -5.4950825 -4.1003605 -7.8397235 -489.62507 0 775200 -489.62509 -489.62509 2.7574883 1.221775 3.1218068 3.9288833 -489.62509 0 775300 -489.62509 -489.62509 -1.6201033 -0.43266243 -2.687435 -1.7402124 -489.62509 0 775400 -489.62509 -489.62509 -0.052677971 0.10991857 -0.012636453 -0.25531603 -489.62509 0 775500 -489.62509 -489.62509 -0.00064098166 0.01399793 -0.016401968 0.0004810939 -489.62509 0 775600 -489.62509 -489.62509 0.0068410431 0.0087884756 0.016358301 -0.0046236472 -489.62509 0 775700 -489.62509 -489.62509 -3.3254178e-05 -3.1495332e-05 -2.0174962e-05 -4.809224e-05 -489.62509 0 775800 -489.62509 -489.62509 -3.3960072e-06 -1.3952159e-05 5.4084846e-06 -1.6443473e-06 -489.62509 0 775874 -489.62509 -489.62509 -4.4396004e-09 1.1503325e-09 -1.3167641e-08 -1.3014931e-09 -489.62509 0 Loop time of 27.6585 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.624704987 -489.625090962 -489.625090962 Force two-norm initial, final = 0.412682 1.52112e-11 Force max component initial, final = 0.372573 1.04527e-11 Final line search alpha, max atom move = 1 1.04527e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.308 | 25.308 | 25.308 | 0.0 | 91.50 Neigh | 0.2979 | 0.2979 | 0.2979 | 0.0 | 1.08 Comm | 0.4711 | 0.4711 | 0.4711 | 0.0 | 1.70 Output | 0.020925 | 0.020925 | 0.020925 | 0.0 | 0.08 Modify | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 0.01 Other | | 1.559 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70930 ave 70930 max 70930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70930 Ave neighs/atom = 611.466 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 : 775874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775874 -489.61764 -489.61764 18.382166 -27.94318 -4.411284 87.500963 -489.61764 0 775900 -489.61767 -489.61767 -5.0423669 2.5788376 12.27738 -29.983319 -489.61767 0 776000 -489.61767 -489.61767 -1.1550014 -0.75719014 -0.33837078 -2.3694433 -489.61767 0 776100 -489.61767 -489.61767 1.1080057 1.1296726 1.7110114 0.48333307 -489.61767 0 776200 -489.61767 -489.61767 0.00045649071 -0.07210666 -0.033433683 0.10690982 -489.61767 0 776300 -489.61767 -489.61767 -0.0045940587 -0.004278937 -0.017212451 0.0077092115 -489.61767 0 776400 -489.61767 -489.61767 3.4173677e-06 -2.7431669e-05 4.1476947e-05 -3.7931751e-06 -489.61767 0 776500 -489.61767 -489.61767 7.7644946e-08 -3.3890035e-07 4.0696187e-07 1.6487332e-07 -489.61767 0 776600 -489.61767 -489.61767 1.2026461e-08 5.512942e-09 -7.3804019e-10 3.1304482e-08 -489.61767 0 776700 -489.61767 -489.61767 4.36603e-09 1.6431965e-08 1.1723769e-08 -1.5057644e-08 -489.61767 0 776787 -489.61767 -489.61767 -1.580881e-08 -1.1418638e-08 -9.0268971e-10 -3.5105102e-08 -489.61767 0 Loop time of 30.4524 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.617636967 -489.617668372 -489.617668372 Force two-norm initial, final = 0.0803925 2.98744e-11 Force max component initial, final = 0.0694613 2.78675e-11 Final line search alpha, max atom move = 1 2.78675e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.278 | 28.278 | 28.278 | 0.0 | 92.86 Neigh | 0.080099 | 0.080099 | 0.080099 | 0.0 | 0.26 Comm | 0.77937 | 0.77937 | 0.77937 | 0.0 | 2.56 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.07 Other | | 1.292 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70934 ave 70934 max 70934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70934 Ave neighs/atom = 611.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776787 -489.64358 -489.64358 -63.680056 105.14452 7.4003701 -303.58505 -489.64358 0 776800 -489.64371 -489.64371 -21.892149 27.291543 -42.809963 -50.158025 -489.64371 0 776900 -489.64375 -489.64375 -1.6455647 -3.576618 5.1681043 -6.5281804 -489.64375 0 777000 -489.64375 -489.64375 0.43839191 5.1399697 0.51938195 -4.3441759 -489.64375 0 777100 -489.64375 -489.64375 0.36387516 1.3097488 0.057010988 -0.27513433 -489.64375 0 777200 -489.64375 -489.64375 0.0036576833 0.047380199 -0.018148008 -0.018259141 -489.64375 0 777257 -489.64375 -489.64375 -0.0012056975 0.0071045184 -4.5002231e-05 -0.010676609 -489.64375 0 Loop time of 15.8421 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.643579417 -489.64374893 -489.64374893 Force two-norm initial, final = 0.26647 1.71661e-05 Force max component initial, final = 0.241 8.47569e-06 Final line search alpha, max atom move = 1 8.47569e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.349 | 14.349 | 14.349 | 0.0 | 90.58 Neigh | 0.31104 | 0.31104 | 0.31104 | 0.0 | 1.96 Comm | 0.33172 | 0.33172 | 0.33172 | 0.0 | 2.09 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.14 Other | | 0.8283 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 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 : 777257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777257 -489.70228 -489.70228 -130.82546 243.11499 21.849694 -657.44107 -489.70228 0 777300 -489.70301 -489.70301 -11.405399 2.9918942 -35.381234 -1.8268561 -489.70301 0 777400 -489.70306 -489.70306 -0.51750636 -1.1872904 -0.40331296 0.038084281 -489.70306 0 777500 -489.70306 -489.70306 1.931697 -0.49598872 5.7329732 0.55810645 -489.70306 0 777600 -489.70306 -489.70306 0.26678614 0.168328 0.24041561 0.39161482 -489.70306 0 777700 -489.70306 -489.70306 0.11742251 0.14278354 0.035587102 0.17389689 -489.70306 0 777800 -489.70306 -489.70306 0.0026552229 0.001691082 0.00023409903 0.0060404876 -489.70306 0 777900 -489.70306 -489.70306 0.00023075889 0.00015340308 0.00014452711 0.00039434648 -489.70306 0 777947 -489.70306 -489.70306 -0.00011370801 -0.00019003473 -0.0001502817 -8.0760984e-07 -489.70306 0 Loop time of 23.5141 on 1 procs for 690 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 = -489.702284504 -489.703056698 -489.703056698 Force two-norm initial, final = 0.580589 2.02035e-07 Force max component initial, final = 0.521882 1.50826e-07 Final line search alpha, max atom move = 1 1.50826e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.587 | 21.587 | 21.587 | 0.0 | 91.80 Neigh | 0.52827 | 0.52827 | 0.52827 | 0.0 | 2.25 Comm | 0.33695 | 0.33695 | 0.33695 | 0.0 | 1.43 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.01 Other | | 1.06 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777947 -489.79301 -489.79301 -206.42676 362.31789 36.589683 -1018.1879 -489.79301 0 778000 -489.79474 -489.79474 -87.194057 -59.703018 -24.433761 -177.44539 -489.79474 0 778100 -489.79483 -489.79483 -1.8430734 -5.5982786 -3.3048572 3.3739156 -489.79483 0 778200 -489.79483 -489.79483 -0.18457045 -0.18350567 -0.11766096 -0.25254473 -489.79483 0 778300 -489.79483 -489.79483 -0.0027357193 -0.017915738 0.045373417 -0.035664836 -489.79483 0 778400 -489.79483 -489.79483 -1.171262e-05 -1.8098608e-05 -8.6347807e-06 -8.4044707e-06 -489.79483 0 778462 -489.79483 -489.79483 4.0691139e-07 2.18807e-07 8.3744915e-07 1.6447801e-07 -489.79483 0 Loop time of 18.0602 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.793011868 -489.794832674 -489.794832674 Force two-norm initial, final = 0.894353 7.40293e-10 Force max component initial, final = 0.808162 6.64629e-10 Final line search alpha, max atom move = 1 6.64629e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.809 | 15.809 | 15.809 | 0.0 | 87.53 Neigh | 0.91168 | 0.91168 | 0.91168 | 0.0 | 5.05 Comm | 0.39569 | 0.39569 | 0.39569 | 0.0 | 2.19 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.12 Other | | 0.9224 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778462 -489.91455 -489.91455 -271.62987 468.68706 57.564115 -1341.1408 -489.91455 0 778500 -489.91749 -489.91749 28.379966 136.21487 12.863424 -63.938392 -489.91749 0 778600 -489.91776 -489.91776 6.3741039 10.223003 15.679214 -6.7799055 -489.91776 0 778700 -489.91778 -489.91778 0.45418106 -6.0584621 4.4542487 2.9667566 -489.91778 0 778800 -489.91778 -489.91778 0.053062454 0.13957975 0.11958687 -0.09997926 -489.91778 0 778900 -489.91778 -489.91778 2.5025467e-06 -6.0762518e-05 -6.2626334e-05 0.00013089649 -489.91778 0 778960 -489.91778 -489.91778 9.2398713e-07 7.1273824e-07 1.1229047e-07 1.9469327e-06 -489.91778 0 Loop time of 17.7109 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.914554508 -489.917775833 -489.917775833 Force two-norm initial, final = 1.17647 2.4885e-09 Force max component initial, final = 1.06433 1.5452e-09 Final line search alpha, max atom move = 1 1.5452e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.61 | 15.61 | 15.61 | 0.0 | 88.14 Neigh | 1.078 | 1.078 | 1.078 | 0.0 | 6.09 Comm | 0.20404 | 0.20404 | 0.20404 | 0.0 | 1.15 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.12 Other | | 0.7973 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778960 -490.06496 -490.06496 -330.12438 556.58504 84.022697 -1630.9809 -490.06496 0 779000 -490.06939 -490.06939 -16.95133 -99.440558 -65.334665 113.92123 -490.06939 0 779100 -490.06982 -490.06982 -2.4638252 -3.0018195 -3.8063172 -0.58333884 -490.06982 0 779200 -490.06983 -490.06983 -1.8421615 -2.0190738 2.5959269 -6.1033376 -490.06983 0 779300 -490.06983 -490.06983 -0.48005489 -0.39576133 -1.8603534 0.81595007 -490.06983 0 779379 -490.06983 -490.06983 -0.10363976 -0.088435657 -0.12401033 -0.098473311 -490.06983 0 Loop time of 14.9892 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 = -490.064959481 -490.069829497 -490.069829497 Force two-norm initial, final = 1.42836 0.000202061 Force max component initial, final = 1.29408 9.83757e-05 Final line search alpha, max atom move = 1 9.83757e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.004 | 13.004 | 13.004 | 0.0 | 86.76 Neigh | 1.0978 | 1.0978 | 1.0978 | 0.0 | 7.32 Comm | 0.21509 | 0.21509 | 0.21509 | 0.0 | 1.43 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.021327 | 0.021327 | 0.021327 | 0.0 | 0.14 Other | | 0.6503 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779379 -490.24137 -490.24137 -384.71843 614.82171 115.76778 -1884.7448 -490.24137 0 779400 -490.24691 -490.24691 192.31377 292.99232 222.91627 61.032711 -490.24691 0 779500 -490.24796 -490.24796 -71.495787 -55.503029 -100.42647 -58.557859 -490.24796 0 779600 -490.248 -490.248 1.2502349 1.1468021 2.1786981 0.4252046 -490.248 0 779700 -490.248 -490.248 0.061208785 -0.096509747 -0.13058047 0.41071657 -490.248 0 779800 -490.248 -490.248 -0.0017951887 0.00034779253 -0.0031494304 -0.0025839282 -490.248 0 779900 -490.248 -490.248 -5.3331683e-06 -6.5200508e-06 -7.7327652e-06 -1.7466889e-06 -490.248 0 780000 -490.248 -490.248 1.147686e-08 1.2403041e-07 -5.6470856e-08 -3.3128976e-08 -490.248 0 780085 -490.248 -490.248 4.1414603e-09 -1.514324e-09 7.1088274e-09 6.8298774e-09 -490.248 0 Loop time of 24.6319 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 = energy tolerance Energy initial, next-to-last, final = -490.241371721 -490.248000399 -490.248000399 Force two-norm initial, final = 1.6447 8.40841e-12 Force max component initial, final = 1.49505 5.63773e-12 Final line search alpha, max atom move = 1 5.63773e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.92 | 21.92 | 21.92 | 0.0 | 88.99 Neigh | 1.1741 | 1.1741 | 1.1741 | 0.0 | 4.77 Comm | 0.50733 | 0.50733 | 0.50733 | 0.0 | 2.06 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.042401 | 0.042401 | 0.042401 | 0.0 | 0.17 Other | | 0.9878 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780085 -490.43964 -490.43964 -424.62183 641.2002 157.10235 -2072.1681 -490.43964 0 780100 -490.44623 -490.44623 -12.136369 -400.17174 -182.84053 546.60317 -490.44623 0 780200 -490.4478 -490.4478 57.985908 133.45642 15.125487 25.375815 -490.4478 0 780300 -490.4479 -490.4479 -1.9023016 -2.8178273 -6.2311537 3.3420764 -490.4479 0 780400 -490.4479 -490.4479 -0.29754618 -0.84744483 -2.0350779 1.9898842 -490.4479 0 780500 -490.4479 -490.4479 0.25211246 0.99961686 0.41967386 -0.66295334 -490.4479 0 780600 -490.4479 -490.4479 0.017361038 -0.37901427 0.17716156 0.25393583 -490.4479 0 780700 -490.4479 -490.4479 0.072230813 0.041507468 0.085243796 0.089941175 -490.4479 0 780800 -490.4479 -490.4479 -0.1523394 -0.12885944 -0.14256619 -0.18559258 -490.4479 0 780900 -490.4479 -490.4479 -3.8278073e-07 -7.983262e-06 1.1096271e-05 -4.2613515e-06 -490.4479 0 781000 -490.4479 -490.4479 -1.2400827e-08 -4.8226089e-08 7.1591927e-08 -6.056832e-08 -490.4479 0 781100 -490.4479 -490.4479 2.6821282e-09 2.3170536e-09 1.2710467e-09 4.4582843e-09 -490.4479 0 781147 -490.4479 -490.4479 -1.7984697e-09 -1.907773e-09 -2.9890958e-09 -4.9854024e-10 -490.4479 0 Loop time of 36.8146 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 = -490.439640424 -490.447904112 -490.447904112 Force two-norm initial, final = 1.80289 3.96275e-12 Force max component initial, final = 1.64324 2.36978e-12 Final line search alpha, max atom move = 1 2.36978e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.269 | 33.269 | 33.269 | 0.0 | 90.37 Neigh | 1.128 | 1.128 | 1.128 | 0.0 | 3.06 Comm | 0.63726 | 0.63726 | 0.63726 | 0.0 | 1.73 Output | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.00 Modify | 0.0024507 | 0.0024507 | 0.0024507 | 0.0 | 0.01 Other | | 1.777 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781147 -490.65396 -490.65396 -452.19711 628.07388 207.20416 -2191.8694 -490.65396 0 781200 -490.66307 -490.66307 98.420484 90.179114 -15.899698 220.98203 -490.66307 0 781300 -490.66348 -490.66348 12.949891 21.410555 6.9041736 10.534943 -490.66348 0 781400 -490.66348 -490.66348 3.5786738 6.4576248 1.0285647 3.249832 -490.66348 0 781500 -490.66349 -490.66349 0.18247699 -1.6519935 1.370371 0.82905344 -490.66349 0 781600 -490.66349 -490.66349 0.014128657 0.10063628 -0.032464306 -0.025786 -490.66349 0 781700 -490.66349 -490.66349 0.033991141 0.031218693 0.030043749 0.040710981 -490.66349 0 781800 -490.66349 -490.66349 0.0025186903 0.01162887 -0.0093050765 0.0052322772 -490.66349 0 781900 -490.66349 -490.66349 0.0017410384 -0.003681721 -0.0020170118 0.010921848 -490.66349 0 781944 -490.66349 -490.66349 -3.1084106e-06 -4.1213807e-06 -8.6128981e-06 3.4090469e-06 -490.66349 0 Loop time of 27.9154 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 = -490.653962254 -490.663485346 -490.663485346 Force two-norm initial, final = 1.89989 8.93762e-09 Force max component initial, final = 1.73762 6.82608e-09 Final line search alpha, max atom move = 1 6.82608e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.814 | 24.814 | 24.814 | 0.0 | 88.89 Neigh | 1.2315 | 1.2315 | 1.2315 | 0.0 | 4.41 Comm | 0.45393 | 0.45393 | 0.45393 | 0.0 | 1.63 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0019178 | 0.0019178 | 0.0019178 | 0.0 | 0.01 Other | | 1.413 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781944 -490.87652 -490.87652 -460.29891 576.52468 270.55104 -2227.9725 -490.87652 0 782000 -490.88629 -490.88629 38.809202 15.964893 48.198613 52.264099 -490.88629 0 782100 -490.88665 -490.88665 -6.7866862 -4.839981 -8.4814602 -7.0386174 -490.88665 0 782200 -490.88666 -490.88666 3.2783506 7.9740072 2.2681958 -0.40715129 -490.88666 0 782300 -490.88666 -490.88666 -0.052671939 3.2332541 -1.3012843 -2.0899857 -490.88666 0 782400 -490.88666 -490.88666 0.61800364 0.50776191 0.40047135 0.94577767 -490.88666 0 782500 -490.88666 -490.88666 0.17177009 0.23513956 0.24707637 0.033094341 -490.88666 0 782600 -490.88666 -490.88666 0.06830874 0.17019583 0.0046655436 0.030064845 -490.88666 0 782649 -490.88666 -490.88666 -0.00039373251 -0.0031041546 0.0045009832 -0.0025780262 -490.88666 0 Loop time of 24.6402 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 = -490.876523741 -490.886661635 -490.886661635 Force two-norm initial, final = 1.92484 2.89562e-05 Force max component initial, final = 1.76567 7.02307e-06 Final line search alpha, max atom move = 1 7.02307e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.875 | 21.875 | 21.875 | 0.0 | 88.78 Neigh | 1.2607 | 1.2607 | 1.2607 | 0.0 | 5.12 Comm | 0.42223 | 0.42223 | 0.42223 | 0.0 | 1.71 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.09 Other | | 1.06 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782649 -491.09745 -491.09745 -449.64262 471.60199 346.91289 -2167.4427 -491.09745 0 782700 -491.10691 -491.10691 -20.268402 0.87818216 -25.871897 -35.81149 -491.10691 0 782800 -491.10733 -491.10733 4.4034988 4.1499823 5.556884 3.5036302 -491.10733 0 782900 -491.10733 -491.10733 1.461947 -0.3096388 0.57858661 4.1168932 -491.10733 0 783000 -491.10733 -491.10733 0.41807438 0.41931879 0.38537568 0.44952868 -491.10733 0 783100 -491.10733 -491.10733 0.29261219 0.019639732 0.66531185 0.19288499 -491.10733 0 783200 -491.10733 -491.10733 -0.00018494189 0.0010276498 0.00064822718 -0.0022307027 -491.10733 0 783300 -491.10733 -491.10733 -3.0407076e-06 -7.6693698e-05 3.6255336e-05 3.1316238e-05 -491.10733 0 783400 -491.10733 -491.10733 -1.201091e-06 -9.643068e-07 -1.373525e-06 -1.2654412e-06 -491.10733 0 783500 -491.10733 -491.10733 -1.3400114e-07 -8.901602e-08 5.4184714e-09 -3.1840587e-07 -491.10733 0 783504 -491.10733 -491.10733 -1.8224337e-07 -6.0418044e-08 -2.2216873e-07 -2.6414332e-07 -491.10733 0 Loop time of 29.2989 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.09745363 -491.107332042 -491.107332042 Force two-norm initial, final = 1.86688 2.78656e-10 Force max component initial, final = 1.71715 2.09317e-10 Final line search alpha, max atom move = 1 2.09317e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.48 | 26.48 | 26.48 | 0.0 | 90.38 Neigh | 0.83548 | 0.83548 | 0.83548 | 0.0 | 2.85 Comm | 0.59354 | 0.59354 | 0.59354 | 0.0 | 2.03 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.04277 | 0.04277 | 0.04277 | 0.0 | 0.15 Other | | 1.346 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783504 -491.30514 -491.30514 -418.34914 306.14225 433.61674 -1994.8064 -491.30514 0 783600 -491.31365 -491.31365 -85.6851 -81.023807 -0.42632542 -175.60517 -491.31365 0 783700 -491.31379 -491.31379 6.1251019 7.0149648 2.9420258 8.418315 -491.31379 0 783800 -491.31379 -491.31379 -0.6249923 -0.0054182196 1.1908275 -3.0603862 -491.31379 0 783900 -491.31379 -491.31379 -0.028371147 -0.025134314 -0.06407692 0.0040977933 -491.31379 0 784000 -491.31379 -491.31379 -0.0010235498 0.00019969112 0.00021146914 -0.0034818096 -491.31379 0 784049 -491.31379 -491.31379 9.8643722e-06 2.7467678e-05 1.3915435e-05 -1.1789996e-05 -491.31379 0 Loop time of 19.8968 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.305141512 -491.313792505 -491.313792505 Force two-norm initial, final = 1.71824 2.65345e-08 Force max component initial, final = 1.5799 2.17449e-08 Final line search alpha, max atom move = 1 2.17449e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.039 | 17.039 | 17.039 | 0.0 | 85.64 Neigh | 1.4605 | 1.4605 | 1.4605 | 0.0 | 7.34 Comm | 0.3585 | 0.3585 | 0.3585 | 0.0 | 1.80 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.01 Other | | 1.037 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784049 -491.48712 -491.48712 -363.06257 98.837579 527.60487 -1715.6302 -491.48712 0 784100 -491.49349 -491.49349 -25.14088 -64.137296 -13.093732 1.8083868 -491.49349 0 784200 -491.4937 -491.4937 4.9046872 14.479137 6.2009065 -5.9659816 -491.4937 0 784300 -491.4937 -491.4937 -0.04447889 -0.32089781 0.27478656 -0.087325418 -491.4937 0 784400 -491.4937 -491.4937 -0.029481326 0.00040733622 -0.020257096 -0.068594218 -491.4937 0 784500 -491.4937 -491.4937 0.0001158104 -0.00024955555 -0.00014503275 0.00074201949 -491.4937 0 784600 -491.4937 -491.4937 -5.0172823e-08 4.84826e-07 3.1674288e-07 -9.5208735e-07 -491.4937 0 784700 -491.4937 -491.4937 7.2843594e-09 -1.7174104e-08 1.0808035e-08 2.8219148e-08 -491.4937 0 784761 -491.4937 -491.4937 5.4376605e-09 1.952088e-08 5.4141975e-09 -8.6220962e-09 -491.4937 0 Loop time of 24.3905 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.487116941 -491.493698271 -491.493698271 Force two-norm initial, final = 1.49605 2.18082e-11 Force max component initial, final = 1.35842 1.54516e-11 Final line search alpha, max atom move = 1 1.54516e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.068 | 22.068 | 22.068 | 0.0 | 90.48 Neigh | 0.79698 | 0.79698 | 0.79698 | 0.0 | 3.27 Comm | 0.47511 | 0.47511 | 0.47511 | 0.0 | 1.95 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.01 Other | | 1.048 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784761 -491.63178 -491.63178 -292.02525 -143.49142 621.6892 -1354.2735 -491.63178 0 784800 -491.63562 -491.63562 -8.8298754 -2.4127322 10.504178 -34.581072 -491.63562 0 784900 -491.63596 -491.63596 3.3238312 8.960555 2.4518093 -1.4408707 -491.63596 0 785000 -491.63597 -491.63597 -3.8179111 3.2101943 -6.2317747 -8.4321529 -491.63597 0 785100 -491.63597 -491.63597 -0.16861137 1.4352248 -2.9479177 1.0068588 -491.63597 0 785155 -491.63597 -491.63597 -0.054616936 -0.078218266 -0.074407517 -0.011225026 -491.63597 0 Loop time of 14.087 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.631781534 -491.635970576 -491.635970576 Force two-norm initial, final = 1.24022 0.000139056 Force max component initial, final = 1.07206 6.19089e-05 Final line search alpha, max atom move = 1 6.19089e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.011 | 12.011 | 12.011 | 0.0 | 85.26 Neigh | 0.97621 | 0.97621 | 0.97621 | 0.0 | 6.93 Comm | 0.42672 | 0.42672 | 0.42672 | 0.0 | 3.03 Output | 0.020614 | 0.020614 | 0.020614 | 0.0 | 0.15 Modify | 0.021369 | 0.021369 | 0.021369 | 0.0 | 0.15 Other | | 0.6311 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785155 -491.73085 -491.73085 -201.1461 -391.73115 708.47347 -920.18062 -491.73085 0 785200 -491.73274 -491.73274 14.844018 70.521933 58.066621 -84.056501 -491.73274 0 785300 -491.73289 -491.73289 3.6543468 7.697773 -0.22897594 3.4942434 -491.73289 0 785400 -491.73289 -491.73289 -0.86945723 -1.5227542 -5.4141869 4.3285694 -491.73289 0 785500 -491.73289 -491.73289 -0.14127997 0.80474222 -1.5662031 0.33762092 -491.73289 0 785600 -491.73289 -491.73289 0.13187212 -0.018618716 -0.085920426 0.5001555 -491.73289 0 785700 -491.73289 -491.73289 -0.0056995073 -0.0055533579 -0.0067600706 -0.0047850933 -491.73289 0 785800 -491.73289 -491.73289 0.00016070466 -5.3738446e-05 0.00011630574 0.00041954667 -491.73289 0 785900 -491.73289 -491.73289 2.6998655e-06 1.9494244e-06 5.8559505e-06 2.9422161e-07 -491.73289 0 786000 -491.73289 -491.73289 -1.5893737e-09 1.1537913e-09 -1.2470199e-09 -4.6748924e-09 -491.73289 0 786078 -491.73289 -491.73289 6.9817653e-10 9.6145699e-10 1.4957381e-09 -3.6266554e-10 -491.73289 0 Loop time of 31.8007 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.730853439 -491.732892834 -491.732892834 Force two-norm initial, final = 1.00206 2.92108e-12 Force max component initial, final = 0.728302 1.18339e-12 Final line search alpha, max atom move = 1 1.18339e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.617 | 28.617 | 28.617 | 0.0 | 89.99 Neigh | 1.0566 | 1.0566 | 1.0566 | 0.0 | 3.32 Comm | 0.56145 | 0.56145 | 0.56145 | 0.0 | 1.77 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.0022144 | 0.0022144 | 0.0022144 | 0.0 | 0.01 Other | | 1.563 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786078 -491.78118 -491.78118 -107.20904 -629.25594 776.22717 -468.59833 -491.78118 0 786100 -491.7818 -491.7818 -39.405413 -80.045766 11.714695 -49.885167 -491.7818 0 786200 -491.78186 -491.78186 2.9836968 -2.4068815 0.08474402 11.273228 -491.78186 0 786300 -491.78186 -491.78186 0.084359825 -1.614599 -0.2655428 2.1332213 -491.78186 0 786400 -491.78186 -491.78186 -0.021317073 -0.024583606 -0.011747179 -0.027620434 -491.78186 0 786500 -491.78186 -491.78186 0.00061016662 -0.00094525149 0.0030363242 -0.0002605729 -491.78186 0 786600 -491.78186 -491.78186 8.9482832e-07 2.7925159e-06 3.1979542e-07 -4.2782633e-07 -491.78186 0 786700 -491.78186 -491.78186 -6.1654155e-08 -7.1393028e-08 -6.1838086e-08 -5.1731349e-08 -491.78186 0 786716 -491.78186 -491.78186 -3.2119114e-09 -3.2004971e-09 -1.4656261e-08 8.2210237e-09 -491.78186 0 Loop time of 21.6846 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.781178417 -491.781862183 -491.781862183 Force two-norm initial, final = 0.883152 2.25685e-11 Force max component initial, final = 0.614296 1.15944e-11 Final line search alpha, max atom move = 1 1.15944e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.663 | 19.663 | 19.663 | 0.0 | 90.68 Neigh | 0.44447 | 0.44447 | 0.44447 | 0.0 | 2.05 Comm | 0.50446 | 0.50446 | 0.50446 | 0.0 | 2.33 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.01 Other | | 1.071 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786716 -491.7858 -491.7858 -4.9728582 -802.94146 817.18617 -29.163292 -491.7858 0 786800 -491.78605 -491.78605 -1.4203907 3.3693517 -0.51838799 -7.1121359 -491.78605 0 786900 -491.78605 -491.78605 -0.10500815 -0.090914177 -1.054106 0.82999576 -491.78605 0 787000 -491.78605 -491.78605 0.60949676 0.071860633 0.35481983 1.4018098 -491.78605 0 787100 -491.78605 -491.78605 -0.00096879275 0.0097915322 0.054967802 -0.067665712 -491.78605 0 787200 -491.78605 -491.78605 2.9833623e-05 0.00014061806 4.2674568e-05 -9.3791761e-05 -491.78605 0 787300 -491.78605 -491.78605 2.4332132e-07 1.2091167e-06 -5.4803058e-07 6.8877818e-08 -491.78605 0 787400 -491.78605 -491.78605 2.2971296e-08 -8.6572047e-09 2.2100127e-08 5.5470965e-08 -491.78605 0 787500 -491.78605 -491.78605 -2.4922843e-09 1.4565706e-08 -1.1531506e-08 -1.0511052e-08 -491.78605 0 787577 -491.78605 -491.78605 -2.8003502e-09 -2.5794024e-09 -3.1941337e-09 -2.6275145e-09 -491.78605 0 Loop time of 28.869 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.785804599 -491.786052 -491.786052 Force two-norm initial, final = 0.907474 4.66554e-12 Force max component initial, final = 0.646672 2.52679e-12 Final line search alpha, max atom move = 1 2.52679e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.97 | 26.97 | 26.97 | 0.0 | 93.42 Neigh | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.42 Comm | 0.39809 | 0.39809 | 0.39809 | 0.0 | 1.38 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0020692 | 0.0020692 | 0.0020692 | 0.0 | 0.01 Other | | 1.378 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 787577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787577 -491.75292 -491.75292 66.714849 -927.24086 811.62614 315.75928 -491.75292 0 787600 -491.75338 -491.75338 17.163351 48.259149 -18.2985 21.529404 -491.75338 0 787700 -491.7534 -491.7534 -2.9933147 3.1923419 -10.388427 -1.7838589 -491.7534 0 787800 -491.7534 -491.7534 3.0632196 0.30505774 3.5553092 5.3292919 -491.7534 0 787900 -491.7534 -491.7534 -0.1150319 -0.23362365 1.1523599 -1.263832 -491.7534 0 788000 -491.7534 -491.7534 0.013040334 0.0017735359 0.0034018851 0.033945581 -491.7534 0 788100 -491.7534 -491.7534 7.3378949e-05 0.0022770819 9.0451968e-06 -0.0020659902 -491.7534 0 788153 -491.7534 -491.7534 6.0223878e-05 0.00020552941 0.0012113376 -0.0012361954 -491.7534 0 Loop time of 19.6136 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.752917848 -491.753404693 -491.753404693 Force two-norm initial, final = 1.01069 1.44582e-06 Force max component initial, final = 0.73376 9.782e-07 Final line search alpha, max atom move = 1 9.782e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.023 | 18.023 | 18.023 | 0.0 | 91.89 Neigh | 0.37257 | 0.37257 | 0.37257 | 0.0 | 1.90 Comm | 0.43579 | 0.43579 | 0.43579 | 0.0 | 2.22 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.01 Other | | 0.7803 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788153 -491.69382 -491.69382 130.72258 -968.40065 779.60856 580.95984 -491.69382 0 788200 -491.69477 -491.69477 -22.178178 -24.561198 -9.660066 -32.313271 -491.69477 0 788300 -491.69479 -491.69479 -0.90887769 0.24217338 -3.5258781 0.55707168 -491.69479 0 788400 -491.69479 -491.69479 0.83240672 0.41930553 -0.010191109 2.0881057 -491.69479 0 788500 -491.69479 -491.69479 0.71177594 0.8648505 -0.42104128 1.6915186 -491.69479 0 788600 -491.69479 -491.69479 0.0038049107 -0.045275038 0.064998371 -0.0083086009 -491.69479 0 788700 -491.69479 -491.69479 0.0033775304 0.0018559176 0.0036786931 0.0045979806 -491.69479 0 788800 -491.69479 -491.69479 8.2545921e-05 6.5529826e-05 6.4050386e-05 0.00011805755 -491.69479 0 788900 -491.69479 -491.69479 -3.4258833e-07 -9.5949818e-07 3.0838938e-06 -3.1521606e-06 -491.69479 0 788983 -491.69479 -491.69479 4.3129862e-08 -2.6220953e-08 5.2059113e-08 1.0355143e-07 -491.69479 0 Loop time of 28.1925 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.693821976 -491.694792188 -491.694792188 Force two-norm initial, final = 1.0972 1.28185e-10 Force max component initial, final = 0.766359 8.19404e-11 Final line search alpha, max atom move = 1 8.19404e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.8 | 25.8 | 25.8 | 0.0 | 91.51 Neigh | 0.49254 | 0.49254 | 0.49254 | 0.0 | 1.75 Comm | 0.6112 | 0.6112 | 0.6112 | 0.0 | 2.17 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.022325 | 0.022325 | 0.022325 | 0.0 | 0.08 Other | | 1.266 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788983 -491.62071 -491.62071 156.01174 -948.92586 707.3081 709.65296 -491.62071 0 789000 -491.62187 -491.62187 -24.535144 -56.303066 -6.1443763 -11.157991 -491.62187 0 789100 -491.62201 -491.62201 4.6628165 13.769407 -2.9463593 3.1654022 -491.62201 0 789200 -491.62201 -491.62201 -0.23871231 1.3189752 -2.3735079 0.33839582 -491.62201 0 789300 -491.62201 -491.62201 0.32681214 -1.4070161 0.27850372 2.1089488 -491.62201 0 789400 -491.62201 -491.62201 0.03690131 0.11868082 -0.14959542 0.14161853 -491.62201 0 789500 -491.62201 -491.62201 -0.00093731995 -0.0010370599 -0.00050287235 -0.0012720276 -491.62201 0 789600 -491.62201 -491.62201 4.9051729e-06 8.6432499e-06 4.7117035e-06 1.3605653e-06 -491.62201 0 789700 -491.62201 -491.62201 1.1725735e-07 3.1865141e-07 -3.8689226e-07 4.2001289e-07 -491.62201 0 789731 -491.62201 -491.62201 -1.5301772e-08 -2.0486271e-08 -2.6860738e-08 1.4416921e-09 -491.62201 0 Loop time of 25.5636 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.620710108 -491.622010866 -491.622010866 Force two-norm initial, final = 1.10915 5.53794e-11 Force max component initial, final = 0.751001 2.12543e-11 Final line search alpha, max atom move = 1 2.12543e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.442 | 23.442 | 23.442 | 0.0 | 91.70 Neigh | 0.5636 | 0.5636 | 0.5636 | 0.0 | 2.20 Comm | 0.54789 | 0.54789 | 0.54789 | 0.0 | 2.14 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 0.01 Other | | 1.008 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789731 -491.54472 -491.54472 167.26723 -860.80281 613.60092 749.00358 -491.54472 0 789800 -491.54604 -491.54604 -8.8439734 -6.854316 -7.6370334 -12.040571 -491.54604 0 789900 -491.54607 -491.54607 -1.6199294 -0.63250878 -1.8866371 -2.3406424 -491.54607 0 790000 -491.54607 -491.54607 0.042975064 0.088868377 -0.10145266 0.14150947 -491.54607 0 790100 -491.54607 -491.54607 -0.0025265917 -0.0024154561 0.012409676 -0.017573995 -491.54607 0 790200 -491.54607 -491.54607 -0.00062148445 -0.0013165443 0.0038430569 -0.0043909659 -491.54607 0 790300 -491.54607 -491.54607 -1.0762891e-05 1.5726818e-05 -9.2330951e-06 -3.8782396e-05 -491.54607 0 790400 -491.54607 -491.54607 8.1018057e-10 -1.6631192e-08 -1.1030826e-08 3.009256e-08 -491.54607 0 790466 -491.54607 -491.54607 2.1372245e-12 1.7599696e-09 -1.8863923e-09 1.3283443e-10 -491.54607 0 Loop time of 24.8913 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 = -491.544723846 -491.546067526 -491.546067526 Force two-norm initial, final = 1.04509 3.69497e-12 Force max component initial, final = 0.681317 1.49287e-12 Final line search alpha, max atom move = 1 1.49287e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.619 | 22.619 | 22.619 | 0.0 | 90.87 Neigh | 0.49145 | 0.49145 | 0.49145 | 0.0 | 1.97 Comm | 0.6735 | 0.6735 | 0.6735 | 0.0 | 2.71 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.01 Other | | 1.105 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 790466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790466 -491.47516 -491.47516 151.43308 -729.31758 499.0241 684.59272 -491.47516 0 790500 -491.4762 -491.4762 28.510492 30.42603 86.583562 -31.478117 -491.4762 0 790600 -491.47626 -491.47626 -0.59739049 -2.7599704 -3.7644458 4.7322448 -491.47626 0 790700 -491.47626 -491.47626 -0.074309636 -0.67835712 1.0578553 -0.60242712 -491.47626 0 790800 -491.47626 -491.47626 -0.077702878 0.029681655 -0.084503807 -0.17828648 -491.47626 0 790900 -491.47626 -491.47626 -0.041279523 -0.051267083 -0.045346358 -0.027225129 -491.47626 0 791000 -491.47626 -491.47626 7.4327082e-05 1.2377188e-05 6.7331544e-07 0.00020993074 -491.47626 0 791100 -491.47626 -491.47626 0.00030332122 0.00033603672 0.00027754059 0.00029638635 -491.47626 0 791200 -491.47626 -491.47626 -7.1056674e-07 -1.9442787e-05 -1.6656641e-05 3.3967728e-05 -491.47626 0 791300 -491.47626 -491.47626 6.9055943e-09 1.7961814e-08 -2.0262257e-08 2.3017225e-08 -491.47626 0 791349 -491.47626 -491.47626 -1.1349153e-09 -2.6511655e-09 -2.2832357e-10 -5.2525696e-10 -491.47626 0 Loop time of 30.0442 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.475161617 -491.476258595 -491.476258595 Force two-norm initial, final = 0.904019 3.43089e-12 Force max component initial, final = 0.577302 2.0993e-12 Final line search alpha, max atom move = 1 2.0993e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.185 | 27.185 | 27.185 | 0.0 | 90.48 Neigh | 0.68025 | 0.68025 | 0.68025 | 0.0 | 2.26 Comm | 0.62525 | 0.62525 | 0.62525 | 0.0 | 2.08 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.07 Other | | 1.531 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791349 -491.4191 -491.4191 123.13485 -560.00774 371.15693 558.25538 -491.4191 0 791400 -491.4198 -491.4198 -21.975449 -40.586897 -17.874987 -7.4644618 -491.4198 0 791500 -491.41981 -491.41981 -0.33280085 -0.19049569 0.93761955 -1.7455264 -491.41981 0 791600 -491.41981 -491.41981 -0.35800708 -0.37067722 -0.25801382 -0.44533019 -491.41981 0 791700 -491.41981 -491.41981 0.018578247 0.035852992 0.040950745 -0.021068996 -491.41981 0 791800 -491.41981 -491.41981 0.00063270581 0.00019374455 0.0012152707 0.00048910222 -491.41981 0 791900 -491.41981 -491.41981 2.1523403e-08 8.8647399e-09 3.1326734e-08 2.4378736e-08 -491.41981 0 792000 -491.41981 -491.41981 -3.1366646e-09 4.5465778e-09 -1.055362e-08 -3.4029512e-09 -491.41981 0 792045 -491.41981 -491.41981 5.7846942e-10 -2.0684562e-09 -2.2875455e-10 4.032619e-09 -491.41981 0 Loop time of 23.5865 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 = -491.419101776 -491.41981082 -491.41981082 Force two-norm initial, final = 0.707512 4.58985e-12 Force max component initial, final = 0.443321 3.19214e-12 Final line search alpha, max atom move = 1 3.19214e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.378 | 21.378 | 21.378 | 0.0 | 90.64 Neigh | 0.46599 | 0.46599 | 0.46599 | 0.0 | 1.98 Comm | 0.4586 | 0.4586 | 0.4586 | 0.0 | 1.94 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0016434 | 0.0016434 | 0.0016434 | 0.0 | 0.01 Other | | 1.282 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792045 -491.38151 -491.38151 81.137624 -362.04009 236.48981 368.96314 -491.38151 0 792100 -491.38182 -491.38182 -1.46597 2.1504252 -2.504584 -4.0437514 -491.38182 0 792200 -491.38183 -491.38183 -1.1699923 -1.767135 -1.3330508 -0.40979118 -491.38183 0 792300 -491.38183 -491.38183 -0.005346033 0.050255932 -0.17868753 0.1123935 -491.38183 0 792400 -491.38183 -491.38183 0.18587524 0.1833184 0.17210838 0.20219894 -491.38183 0 792500 -491.38183 -491.38183 -0.0030719216 0.00058939057 0.0012671059 -0.011072261 -491.38183 0 792600 -491.38183 -491.38183 0.00043803544 0.00012475323 0.00083393175 0.00035542134 -491.38183 0 792700 -491.38183 -491.38183 -1.09475e-06 7.6203739e-06 -1.1820882e-05 9.1625826e-07 -491.38183 0 792800 -491.38183 -491.38183 -3.4070346e-08 4.8544862e-07 1.5345597e-07 -7.4111563e-07 -491.38183 0 792889 -491.38183 -491.38183 -1.0186305e-09 -6.0149882e-09 -4.4424697e-09 7.4015664e-09 -491.38183 0 Loop time of 28.4438 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.381509914 -491.381828423 -491.381828423 Force two-norm initial, final = 0.461234 1.83661e-11 Force max component initial, final = 0.292104 5.85949e-12 Final line search alpha, max atom move = 1 5.85949e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.104 | 26.104 | 26.104 | 0.0 | 91.77 Neigh | 0.51275 | 0.51275 | 0.51275 | 0.0 | 1.80 Comm | 0.44863 | 0.44863 | 0.44863 | 0.0 | 1.58 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0020418 | 0.0020418 | 0.0020418 | 0.0 | 0.01 Other | | 1.376 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 792889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792889 -491.36539 -491.36539 37.726459 -153.40699 101.34717 165.2392 -491.36539 0 792900 -491.36544 -491.36544 -36.763801 -21.206164 8.3028789 -97.388117 -491.36544 0 793000 -491.36545 -491.36545 -3.2265367 -4.3558025 -0.013612147 -5.3101954 -491.36545 0 793100 -491.36545 -491.36545 -0.028214909 -0.12749243 -0.17702892 0.21987663 -491.36545 0 793200 -491.36545 -491.36545 -0.00018788906 0.00063292391 0.00057178998 -0.0017683811 -491.36545 0 793300 -491.36545 -491.36545 -4.4060348e-06 -0.00018739321 -0.00016416973 0.00033834483 -491.36545 0 793400 -491.36545 -491.36545 -2.1203449e-07 -2.1884955e-07 -2.4548209e-07 -1.7177183e-07 -491.36545 0 793500 -491.36545 -491.36545 -1.2478316e-08 -7.6732341e-10 -1.1424782e-08 -2.5242842e-08 -491.36545 0 793536 -491.36545 -491.36545 -2.9365754e-09 2.1822445e-09 2.624636e-09 -1.3616607e-08 -491.36545 0 Loop time of 21.5845 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 = -491.365385757 -491.365452246 -491.365452246 Force two-norm initial, final = 0.201045 1.15792e-11 Force max component initial, final = 0.130824 1.07804e-11 Final line search alpha, max atom move = 1 1.07804e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.959 | 19.959 | 19.959 | 0.0 | 92.47 Neigh | 0.19418 | 0.19418 | 0.19418 | 0.0 | 0.90 Comm | 0.38431 | 0.38431 | 0.38431 | 0.0 | 1.78 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.01 Other | | 1.045 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793536 -491.37193 -491.37193 -14.068303 63.361525 -40.912761 -64.653672 -491.37193 0 793600 -491.37195 -491.37195 1.9997707 1.4821625 4.140512 0.37663756 -491.37195 0 793700 -491.37195 -491.37195 1.1000197 1.3004828 -0.026666751 2.0262429 -491.37195 0 793800 -491.37195 -491.37195 -0.60304465 0.60358874 -0.89715019 -1.5155725 -491.37195 0 793900 -491.37195 -491.37195 -0.0042356495 -0.040048375 0.047858098 -0.020516671 -491.37195 0 794000 -491.37195 -491.37195 -0.00042027331 -0.00071017677 -0.0018975417 0.0013468985 -491.37195 0 794100 -491.37195 -491.37195 -3.5389732e-06 1.5216904e-06 -4.1713728e-06 -7.9672372e-06 -491.37195 0 794200 -491.37195 -491.37195 -4.9711003e-08 3.2151575e-07 -2.3271549e-07 -2.3793327e-07 -491.37195 0 794300 -491.37195 -491.37195 -3.6192662e-09 -7.0856299e-09 -1.3101673e-08 9.3295046e-09 -491.37195 0 794391 -491.37195 -491.37195 1.7957313e-10 -1.1084412e-08 1.1367139e-08 2.5599252e-10 -491.37195 0 Loop time of 28.5246 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.371934102 -491.371951733 -491.371951733 Force two-norm initial, final = 0.0822534 1.43313e-11 Force max component initial, final = 0.0511892 8.99993e-12 Final line search alpha, max atom move = 1 8.99993e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.526 | 26.526 | 26.526 | 0.0 | 92.99 Neigh | 0.1853 | 0.1853 | 0.1853 | 0.0 | 0.65 Comm | 0.54084 | 0.54084 | 0.54084 | 0.0 | 1.90 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 1.27 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 794391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794391 -491.40064 -491.40064 -60.480247 273.56226 -178.01109 -276.99191 -491.40064 0 794400 -491.40078 -491.40078 -129.61521 -54.300196 -224.07755 -110.46789 -491.40078 0 794500 -491.40083 -491.40083 0.011680878 0.36785483 -0.99475829 0.6619461 -491.40083 0 794600 -491.40083 -491.40083 -0.011681685 0.0045618728 -0.024825501 -0.014781426 -491.40083 0 794700 -491.40083 -491.40083 -0.0041329603 -0.0050897152 -0.0060970877 -0.001212078 -491.40083 0 794800 -491.40083 -491.40083 -2.1471037e-07 -1.8154837e-06 2.0803895e-06 -9.0903687e-07 -491.40083 0 794900 -491.40083 -491.40083 -8.4398939e-09 -1.4576307e-08 3.9978728e-09 -1.4741248e-08 -491.40083 0 794923 -491.40083 -491.40083 -1.921398e-09 -3.4681154e-11 -3.6354521e-09 -2.0940608e-09 -491.40083 0 Loop time of 17.9574 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.400641103 -491.400827397 -491.400827397 Force two-norm initial, final = 0.347522 7.31968e-12 Force max component initial, final = 0.219305 2.8784e-12 Final line search alpha, max atom move = 1 2.8784e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.446 | 16.446 | 16.446 | 0.0 | 91.59 Neigh | 0.26573 | 0.26573 | 0.26573 | 0.0 | 1.48 Comm | 0.32866 | 0.32866 | 0.32866 | 0.0 | 1.83 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.01 Other | | 0.9151 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794923 -491.44923 -491.44923 -98.442508 477.60841 -306.66127 -466.27466 -491.44923 0 795000 -491.44974 -491.44974 2.5181187 0.75117127 4.1317815 2.6714033 -491.44974 0 795100 -491.44975 -491.44975 0.51090754 0.81536016 0.42011805 0.2972444 -491.44975 0 795200 -491.44975 -491.44975 0.0046020356 0.013110723 0.0080563275 -0.0073609439 -491.44975 0 795300 -491.44975 -491.44975 -0.0034372282 -0.0034055647 -0.0034850166 -0.0034211034 -491.44975 0 795400 -491.44975 -491.44975 -8.7749515e-09 8.4335642e-08 -6.6728021e-08 -4.3932475e-08 -491.44975 0 795494 -491.44975 -491.44975 1.5659996e-08 4.107233e-08 2.3899944e-10 5.6686587e-09 -491.44975 0 Loop time of 19.2297 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 = -491.449226951 -491.449745976 -491.449745976 Force two-norm initial, final = 0.595317 3.36371e-11 Force max component initial, final = 0.378127 3.25101e-11 Final line search alpha, max atom move = 1 3.25101e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.961 | 17.961 | 17.961 | 0.0 | 93.40 Neigh | 0.24587 | 0.24587 | 0.24587 | 0.0 | 1.28 Comm | 0.29175 | 0.29175 | 0.29175 | 0.0 | 1.52 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.017645 | 0.017645 | 0.017645 | 0.0 | 0.09 Other | | 0.7136 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795494 -491.51357 -491.51357 -135.41251 647.81195 -432.15898 -621.89051 -491.51357 0 795500 -491.51419 -491.51419 -61.887814 4.16575 -12.879342 -176.94985 -491.51419 0 795600 -491.51449 -491.51449 2.49734 16.219918 -15.429899 6.7020009 -491.51449 0 795700 -491.51449 -491.51449 1.8397222 2.4357187 1.216183 1.867265 -491.51449 0 795800 -491.51449 -491.51449 -0.14999278 -0.41078314 -0.20012469 0.16092949 -491.51449 0 795900 -491.51449 -491.51449 -0.0032991754 -0.0049545825 -0.0068158243 0.0018728805 -491.51449 0 796000 -491.51449 -491.51449 0.00058166113 0.0058709729 -0.0096581357 0.0055321462 -491.51449 0 796040 -491.51449 -491.51449 0.0015662759 0.001456757 0.0015734448 0.0016686258 -491.51449 0 Loop time of 18.7545 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.513569671 -491.514488911 -491.514488911 Force two-norm initial, final = 0.806487 2.2566e-06 Force max component initial, final = 0.512849 1.3211e-06 Final line search alpha, max atom move = 1 1.3211e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.97 | 16.97 | 16.97 | 0.0 | 90.48 Neigh | 0.67368 | 0.67368 | 0.67368 | 0.0 | 3.59 Comm | 0.38357 | 0.38357 | 0.38357 | 0.0 | 2.05 Output | 0.020709 | 0.020709 | 0.020709 | 0.0 | 0.11 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.01 Other | | 0.7057 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796040 -491.58748 -491.58748 -152.80543 792.74581 -546.75087 -704.41124 -491.58748 0 796100 -491.58868 -491.58868 -14.087911 -19.730935 -23.271256 0.73845623 -491.58868 0 796200 -491.58871 -491.58871 4.2819107 0.71305917 10.263145 1.8695283 -491.58871 0 796300 -491.58871 -491.58871 -0.50843321 -0.63336221 -0.67119312 -0.2207443 -491.58871 0 796400 -491.58871 -491.58871 0.039374935 0.051581629 0.025839995 0.040703182 -491.58871 0 796500 -491.58871 -491.58871 0.00020084469 0.00023553182 0.00018304875 0.00018395351 -491.58871 0 796600 -491.58871 -491.58871 4.4279083e-07 5.4545005e-07 7.5437897e-07 2.8543468e-08 -491.58871 0 796700 -491.58871 -491.58871 -3.4779228e-08 -2.0691494e-08 1.6715656e-08 -1.0036185e-07 -491.58871 0 796741 -491.58871 -491.58871 9.9255588e-11 5.1512325e-10 -2.779622e-09 2.5622655e-09 -491.58871 0 Loop time of 23.8636 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.587480981 -491.588708166 -491.588708166 Force two-norm initial, final = 0.96358 6.90089e-12 Force max component initial, final = 0.627538 2.25279e-12 Final line search alpha, max atom move = 1 2.25279e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.642 | 21.642 | 21.642 | 0.0 | 90.69 Neigh | 0.63792 | 0.63792 | 0.63792 | 0.0 | 2.67 Comm | 0.4319 | 0.4319 | 0.4319 | 0.0 | 1.81 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.017904 | 0.017904 | 0.017904 | 0.0 | 0.08 Other | | 1.134 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 796741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796741 -491.66266 -491.66266 -155.13001 895.91365 -647.32486 -713.97882 -491.66266 0 796800 -491.66394 -491.66394 -10.868641 -20.899699 5.9003511 -17.606576 -491.66394 0 796900 -491.66397 -491.66397 0.81778369 -0.3160023 -0.031634254 2.8009876 -491.66397 0 797000 -491.66397 -491.66397 0.039735336 0.24336051 0.18163816 -0.30579266 -491.66397 0 797075 -491.66397 -491.66397 -0.002455728 0.0083023484 -0.0032007304 -0.012468802 -491.66397 0 Loop time of 11.8406 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 = energy tolerance Energy initial, next-to-last, final = -491.662656002 -491.663973631 -491.663973631 Force two-norm initial, final = 1.05932 2.35526e-05 Force max component initial, final = 0.709142 9.87042e-06 Final line search alpha, max atom move = 1 9.87042e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.296 | 10.296 | 10.296 | 0.0 | 86.96 Neigh | 0.72068 | 0.72068 | 0.72068 | 0.0 | 6.09 Comm | 0.25584 | 0.25584 | 0.25584 | 0.0 | 2.16 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.01 Other | | 0.5668 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797075 -491.72877 -491.72877 -137.60465 946.05034 -731.80406 -627.06023 -491.72877 0 797100 -491.72979 -491.72979 11.690688 32.393862 -8.0197521 10.697955 -491.72979 0 797200 -491.72988 -491.72988 2.4400158 7.3306763 8.8627718 -8.8734007 -491.72988 0 797300 -491.72988 -491.72988 -0.35396498 0.76134488 -1.0755991 -0.74764067 -491.72988 0 797400 -491.72988 -491.72988 -0.30268747 -1.1867117 -0.058305842 0.33695517 -491.72988 0 797500 -491.72988 -491.72988 -0.20634039 -0.41354474 0.078233441 -0.28370988 -491.72988 0 797600 -491.72988 -491.72988 -0.015698579 -0.036145855 -0.0091161567 -0.0018337246 -491.72988 0 797700 -491.72988 -491.72988 -0.00092472182 -0.0033409733 0.00070452255 -0.00013771475 -491.72988 0 797800 -491.72988 -491.72988 2.7256679e-07 4.7892539e-06 4.5754596e-06 -8.5470131e-06 -491.72988 0 797900 -491.72988 -491.72988 1.2861459e-08 -1.2944012e-08 4.7844627e-08 3.6837613e-09 -491.72988 0 798000 -491.72988 -491.72988 -1.7507994e-09 1.6503892e-08 -2.5744592e-08 3.9883022e-09 -491.72988 0 798024 -491.72988 -491.72988 -4.382682e-09 -4.0262231e-11 -6.3364762e-09 -6.7713074e-09 -491.72988 0 Loop time of 32.1385 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.728772651 -491.729882143 -491.729882143 Force two-norm initial, final = 1.08227 8.96336e-12 Force max component initial, final = 0.74876 5.3597e-12 Final line search alpha, max atom move = 1 5.3597e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.446 | 29.446 | 29.446 | 0.0 | 91.62 Neigh | 0.51044 | 0.51044 | 0.51044 | 0.0 | 1.59 Comm | 0.60961 | 0.60961 | 0.60961 | 0.0 | 1.90 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.01 Other | | 1.569 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798024 -491.77418 -491.77418 -92.899578 936.68813 -787.63399 -427.75288 -491.77418 0 798100 -491.77485 -491.77485 -3.2763729 4.2844337 -9.0973279 -5.0162245 -491.77485 0 798200 -491.77485 -491.77485 2.4697986 4.0248229 1.2926508 2.0919221 -491.77485 0 798300 -491.77485 -491.77485 0.05256487 -0.017350264 0.096994914 0.07804996 -491.77485 0 798400 -491.77485 -491.77485 0.00033302159 0.00032428592 0.00034382252 0.00033095633 -491.77485 0 798500 -491.77485 -491.77485 2.6682638e-08 -3.0075292e-07 2.2640987e-07 1.5439097e-07 -491.77485 0 798561 -491.77485 -491.77485 -2.9339616e-09 4.0371961e-09 -6.1573614e-09 -6.6817194e-09 -491.77485 0 Loop time of 18.205 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.774182333 -491.774851914 -491.774851914 Force two-norm initial, final = 1.03274 1.03097e-11 Force max component initial, final = 0.741292 5.28824e-12 Final line search alpha, max atom move = 1 5.28824e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.656 | 16.656 | 16.656 | 0.0 | 91.49 Neigh | 0.30089 | 0.30089 | 0.30089 | 0.0 | 1.65 Comm | 0.34294 | 0.34294 | 0.34294 | 0.0 | 1.88 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.017586 | 0.017586 | 0.017586 | 0.0 | 0.10 Other | | 0.8876 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 798561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798561 -491.78705 -491.78705 -27.975024 851.85378 -813.10014 -122.67872 -491.78705 0 798600 -491.78733 -491.78733 -20.749697 -22.269817 1.0962663 -41.07554 -491.78733 0 798700 -491.78733 -491.78733 -0.94495543 -7.8204837 3.8397836 1.1458338 -491.78733 0 798800 -491.78733 -491.78733 1.2497428 2.0229236 0.40528511 1.3210197 -491.78733 0 798900 -491.78733 -491.78733 1.8519485 2.2902577 2.134888 1.1306997 -491.78733 0 799000 -491.78733 -491.78733 0.045655506 -0.14747425 0.063694648 0.22074612 -491.78733 0 799100 -491.78733 -491.78733 0.00074761285 -0.00064789157 0.0036846818 -0.00079395172 -491.78733 0 799151 -491.78733 -491.78733 -3.6555368e-05 -4.2560912e-05 -6.0690017e-05 -6.4151751e-06 -491.78733 0 Loop time of 19.96 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.787046198 -491.78733303 -491.78733303 Force two-norm initial, final = 0.937948 1.2476e-07 Force max component initial, final = 0.674119 4.80428e-08 Final line search alpha, max atom move = 1 4.80428e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.428 | 18.428 | 18.428 | 0.0 | 92.33 Neigh | 0.34623 | 0.34623 | 0.34623 | 0.0 | 1.73 Comm | 0.36738 | 0.36738 | 0.36738 | 0.0 | 1.84 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.01 Other | | 0.8166 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 799151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799151 -491.75753 -491.75753 64.960844 710.81261 -802.11363 286.18355 -491.75753 0 799200 -491.75792 -491.75792 0.16011207 -2.9516435 -0.9877346 4.4197143 -491.75792 0 799300 -491.75793 -491.75793 -0.30861174 1.9999853 -3.2632522 0.33743172 -491.75793 0 799400 -491.75793 -491.75793 0.022396784 -0.52178034 1.0958071 -0.50683637 -491.75793 0 799500 -491.75793 -491.75793 -0.0012585745 -0.0016858281 -0.0029703615 0.00088046604 -491.75793 0 799600 -491.75793 -491.75793 -1.8255098e-06 -1.6811064e-06 -2.184496e-06 -1.610927e-06 -491.75793 0 799700 -491.75793 -491.75793 4.6863059e-10 8.5447276e-10 1.280786e-08 -1.2256441e-08 -491.75793 0 799769 -491.75793 -491.75793 -2.2872765e-09 -1.1698652e-08 -1.1732734e-08 1.6569556e-08 -491.75793 0 Loop time of 20.7763 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.757529703 -491.757926245 -491.757926245 Force two-norm initial, final = 0.881898 1.91257e-11 Force max component initial, final = 0.634747 1.31117e-11 Final line search alpha, max atom move = 1 1.31117e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.117 | 19.117 | 19.117 | 0.0 | 92.01 Neigh | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.77 Comm | 0.40328 | 0.40328 | 0.40328 | 0.0 | 1.94 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.01 Other | | 1.094 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799769 -491.67988 -491.67988 164.28842 504.4676 -757.30817 745.70582 -491.67988 0 799800 -491.68116 -491.68116 26.041702 36.288984 25.887223 15.9489 -491.68116 0 799900 -491.68126 -491.68126 1.25719 -0.14975225 2.2248198 1.6965024 -491.68126 0 800000 -491.68127 -491.68127 -0.0013936848 0.62152265 0.67995664 -1.3056603 -491.68127 0 800100 -491.68127 -491.68127 -0.01869885 -0.0022120744 -0.026635603 -0.027248872 -491.68127 0 800200 -491.68127 -491.68127 -0.0015782435 -0.0015116593 -0.0015716497 -0.0016514216 -491.68127 0 800300 -491.68127 -491.68127 -8.030075e-08 -4.876882e-08 -6.4559693e-08 -1.2757374e-07 -491.68127 0 800400 -491.68127 -491.68127 -9.3748819e-09 5.2796986e-08 -5.5316219e-08 -2.5605413e-08 -491.68127 0 800497 -491.68127 -491.68127 1.6433916e-09 9.2197304e-10 2.2133828e-09 1.7948191e-09 -491.68127 0 Loop time of 24.6238 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.679880626 -491.681266863 -491.681266863 Force two-norm initial, final = 0.953834 3.36498e-12 Force max component initial, final = 0.599311 1.75227e-12 Final line search alpha, max atom move = 1 1.75227e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.294 | 22.294 | 22.294 | 0.0 | 90.54 Neigh | 0.5583 | 0.5583 | 0.5583 | 0.0 | 2.27 Comm | 0.55228 | 0.55228 | 0.55228 | 0.0 | 2.24 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.022213 | 0.022213 | 0.022213 | 0.0 | 0.09 Other | | 1.197 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 49 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800497 -491.55419 -491.55419 263.81941 255.93126 -690.36006 1225.887 -491.55419 0 800500 -491.55503 -491.55503 -293.91811 -1482.7279 89.533365 511.44018 -491.55503 0 800600 -491.5575 -491.5575 16.839088 36.119316 32.124056 -17.726109 -491.5575 0 800700 -491.55752 -491.55752 0.93696649 -6.0514109 4.9280796 3.9342307 -491.55752 0 800800 -491.55752 -491.55752 -0.053497803 0.035880532 -0.14551833 -0.050855612 -491.55752 0 800900 -491.55752 -491.55752 0.0060818816 0.0049444206 0.0067594513 0.0065417729 -491.55752 0 801000 -491.55752 -491.55752 -5.6604482e-06 3.5361723e-06 -1.2166777e-05 -8.3507397e-06 -491.55752 0 801100 -491.55752 -491.55752 -4.8005513e-09 -1.0567568e-08 8.3496969e-09 -1.2183783e-08 -491.55752 0 801112 -491.55752 -491.55752 2.1216541e-07 5.1695886e-08 3.431288e-07 2.4167153e-07 -491.55752 0 Loop time of 21.1015 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.554191869 -491.557519987 -491.557519987 Force two-norm initial, final = 1.18051 3.35265e-10 Force max component initial, final = 0.970218 2.7167e-10 Final line search alpha, max atom move = 1 2.7167e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.148 | 19.148 | 19.148 | 0.0 | 90.74 Neigh | 0.65784 | 0.65784 | 0.65784 | 0.0 | 3.12 Comm | 0.34761 | 0.34761 | 0.34761 | 0.0 | 1.65 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.01 Other | | 0.9461 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801112 -491.38656 -491.38656 351.99819 -2.7413018 -603.8227 1662.5586 -491.38656 0 801200 -491.39232 -491.39232 -65.520734 -37.722039 -43.705941 -115.13422 -491.39232 0 801300 -491.3924 -491.3924 -2.35142 -1.1690838 -2.7762616 -3.1089147 -491.3924 0 801400 -491.3924 -491.3924 -0.10176622 -0.43614066 0.15373605 -0.022894056 -491.3924 0 801500 -491.3924 -491.3924 0.13066789 1.0822274 -0.016677596 -0.67354616 -491.3924 0 801600 -491.3924 -491.3924 0.0010194737 -0.0011369078 -0.0016754798 0.0058708088 -491.3924 0 801700 -491.3924 -491.3924 4.5467002e-05 -5.7113124e-05 8.2283591e-05 0.00011123054 -491.3924 0 801773 -491.3924 -491.3924 -1.3012782e-05 -2.6397256e-05 -5.5311179e-06 -7.1099707e-06 -491.3924 0 Loop time of 22.6508 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 = -491.386560237 -491.392403449 -491.392403449 Force two-norm initial, final = 1.47147 2.21684e-08 Force max component initial, final = 1.31601 2.09003e-08 Final line search alpha, max atom move = 1 2.09003e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.267 | 20.267 | 20.267 | 0.0 | 89.48 Neigh | 0.73677 | 0.73677 | 0.73677 | 0.0 | 3.25 Comm | 0.41358 | 0.41358 | 0.41358 | 0.0 | 1.83 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.021965 | 0.021965 | 0.021965 | 0.0 | 0.10 Other | | 1.211 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 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 : 801773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801773 -491.18755 -491.18755 426.014 -239.74685 -508.72409 2026.5129 -491.18755 0 801800 -491.19499 -491.19499 134.41321 218.26927 23.24859 161.72177 -491.19499 0 801900 -491.19584 -491.19584 11.20644 25.284546 -13.548911 21.883685 -491.19584 0 802000 -491.19585 -491.19585 1.6337765 -0.33612934 2.1207809 3.116678 -491.19585 0 802100 -491.19585 -491.19585 0.05693266 0.21606445 -0.0025776309 -0.042688836 -491.19585 0 802200 -491.19585 -491.19585 -0.20337078 -0.23611476 -0.068125671 -0.30587191 -491.19585 0 802300 -491.19585 -491.19585 -0.002088512 -0.017836491 -0.011494155 0.02306511 -491.19585 0 802400 -491.19585 -491.19585 0.016937552 0.015908872 0.023546107 0.011357678 -491.19585 0 802500 -491.19585 -491.19585 -0.00038477229 0.0001430187 -0.0010060036 -0.00029133197 -491.19585 0 802600 -491.19585 -491.19585 -9.8111831e-07 -1.0120248e-06 -1.1631373e-06 -7.681928e-07 -491.19585 0 802607 -491.19585 -491.19585 7.4725047e-08 1.0058091e-07 1.3316596e-07 -9.5717333e-09 -491.19585 0 Loop time of 28.6789 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 = -491.187547916 -491.195852403 -491.195852403 Force two-norm initial, final = 1.752 1.46785e-10 Force max component initial, final = 1.60443 1.05467e-10 Final line search alpha, max atom move = 1 1.05467e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.539 | 25.539 | 25.539 | 0.0 | 89.05 Neigh | 1.1014 | 1.1014 | 1.1014 | 0.0 | 3.84 Comm | 0.5705 | 0.5705 | 0.5705 | 0.0 | 1.99 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0019176 | 0.0019176 | 0.0019176 | 0.0 | 0.01 Other | | 1.466 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802607 -490.96983 -490.96983 473.06095 -440.93538 -414.42824 2274.5465 -490.96983 0 802700 -490.97986 -490.97986 -18.394837 -24.346088 -23.031585 -7.8068371 -490.97986 0 802800 -490.97991 -490.97991 -0.36655328 -1.291828 0.13326426 0.058903861 -490.97991 0 802900 -490.97991 -490.97991 0.027107326 -0.33212982 0.097359535 0.31609226 -490.97991 0 803000 -490.97991 -490.97991 0.17437075 0.37961678 0.11792143 0.025574053 -490.97991 0 803017 -490.97991 -490.97991 0.14534836 0.067929527 0.1895808 0.17853474 -490.97991 0 Loop time of 14.6485 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 = energy tolerance Energy initial, next-to-last, final = -490.969831289 -490.979912466 -490.979912466 Force two-norm initial, final = 1.95964 0.000228388 Force max component initial, final = 1.80125 0.000150181 Final line search alpha, max atom move = 1 0.000150181 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.49 | 12.49 | 12.49 | 0.0 | 85.26 Neigh | 1.1306 | 1.1306 | 1.1306 | 0.0 | 7.72 Comm | 0.31688 | 0.31688 | 0.31688 | 0.0 | 2.16 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.01 Other | | 0.71 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803017 -490.74591 -490.74591 493.10069 -582.25758 -327.76051 2389.3202 -490.74591 0 803100 -490.75662 -490.75662 -16.127659 -54.778618 -13.730449 20.12609 -490.75662 0 803200 -490.7567 -490.7567 -0.61839382 -0.73092632 -1.092387 -0.031868101 -490.7567 0 803300 -490.7567 -490.7567 -0.51788674 -0.87968124 -0.83792159 0.16394262 -490.7567 0 803400 -490.7567 -490.7567 1.1435473 4.6089949 -1.9093086 0.73095578 -490.7567 0 803500 -490.7567 -490.7567 0.19595566 0.23021715 0.23503055 0.12261928 -490.7567 0 803600 -490.7567 -490.7567 0.26547135 0.14756961 0.25780683 0.3910376 -490.7567 0 803700 -490.7567 -490.7567 0.22633604 0.26154099 0.23999263 0.17747449 -490.7567 0 Loop time of 23.3593 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.745905569 -490.756701021 -490.756701021 Force two-norm initial, final = 2.06395 0.000355297 Force max component initial, final = 1.8927 0.000207294 Final line search alpha, max atom move = 1 0.000207294 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.892 | 20.892 | 20.892 | 0.0 | 89.44 Neigh | 0.75753 | 0.75753 | 0.75753 | 0.0 | 3.24 Comm | 0.48103 | 0.48103 | 0.48103 | 0.0 | 2.06 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.017919 | 0.017919 | 0.017919 | 0.0 | 0.08 Other | | 1.211 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803700 -490.52653 -490.52653 493.83569 -667.16296 -249.83486 2398.5049 -490.52653 0 803800 -490.53698 -490.53698 -18.346594 -3.5228448 -30.578051 -20.938886 -490.53698 0 803900 -490.53703 -490.53703 1.7152676 7.2541127 -0.72054039 -1.3877696 -490.53703 0 804000 -490.53703 -490.53703 1.7976971 4.7185652 -0.26517209 0.9396982 -490.53703 0 804100 -490.53703 -490.53703 0.0083709836 -0.0065493447 -1.4070019 1.4386642 -490.53703 0 804181 -490.53703 -490.53703 -0.08441549 -0.067040519 -0.065195037 -0.12101091 -490.53703 0 Loop time of 16.7739 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 = energy tolerance Energy initial, next-to-last, final = -490.526529953 -490.537033831 -490.537033831 Force two-norm initial, final = 2.07859 0.000182172 Force max component initial, final = 1.90057 9.58696e-05 Final line search alpha, max atom move = 1 9.58696e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.82 | 14.82 | 14.82 | 0.0 | 88.35 Neigh | 1.0151 | 1.0151 | 1.0151 | 0.0 | 6.05 Comm | 0.28923 | 0.28923 | 0.28923 | 0.0 | 1.72 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.01 Other | | 0.6483 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804181 -490.51041 -490.51041 59.162236 -1.697755 -105.79351 284.97798 -490.51041 0 804200 -490.51054 -490.51054 13.173394 3.4331506 42.866978 -6.7799451 -490.51054 0 804300 -490.51056 -490.51056 -2.4012247 -3.7835762 -1.6740669 -1.7460309 -490.51056 0 804400 -490.51056 -490.51056 0.098050932 0.14336654 0.10379561 0.046990649 -490.51056 0 804490 -490.51056 -490.51056 0.00016395266 0.0040968988 -0.0045219524 0.00091691163 -490.51056 0 Loop time of 10.4865 on 1 procs for 309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.510410478 -490.510561084 -490.510561084 Force two-norm initial, final = 0.25173 5.13261e-06 Force max component initial, final = 0.225889 3.58459e-06 Final line search alpha, max atom move = 1 3.58459e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6867 | 9.6867 | 9.6867 | 0.0 | 92.37 Neigh | 0.1833 | 0.1833 | 0.1833 | 0.0 | 1.75 Comm | 0.20302 | 0.20302 | 0.20302 | 0.0 | 1.94 Output | 0.020532 | 0.020532 | 0.020532 | 0.0 | 0.20 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.01 Other | | 0.3923 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 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 : 804490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804490 -490.29136 -490.29136 475.45157 -694.956 -208.78127 2330.092 -490.29136 0 804500 -490.29897 -490.29897 93.309208 115.63597 27.585112 136.70654 -490.29897 0 804600 -490.30093 -490.30093 0.93125213 -38.2828 4.1517346 36.924821 -490.30093 0 804700 -490.30096 -490.30096 1.9349376 -0.22885397 -0.67589891 6.7095658 -490.30096 0 804800 -490.30096 -490.30096 0.03282678 0.094932839 -0.031138252 0.034685752 -490.30096 0 804900 -490.30096 -490.30096 0.0011548353 0.020374543 -0.0055188137 -0.011391223 -490.30096 0 805000 -490.30096 -490.30096 0.00017532156 0.00038391871 3.3240868e-05 0.00010880509 -490.30096 0 805019 -490.30096 -490.30096 -3.5916344e-05 -1.1000327e-05 -2.4027638e-05 -7.2721069e-05 -490.30096 0 Loop time of 18.6794 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 = -490.291358054 -490.300961334 -490.300961334 Force two-norm initial, final = 2.02503 1.04351e-07 Force max component initial, final = 1.84703 5.76352e-08 Final line search alpha, max atom move = 1 5.76352e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.132 | 16.132 | 16.132 | 0.0 | 86.36 Neigh | 1.1335 | 1.1335 | 1.1335 | 0.0 | 6.07 Comm | 0.42737 | 0.42737 | 0.42737 | 0.0 | 2.29 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.12 Other | | 0.9647 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9299 ave 9299 max 9299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805019 -490.10354 -490.10354 431.80084 -679.09135 -157.31654 2131.8104 -490.10354 0 805100 -490.1113 -490.1113 11.849412 15.52458 17.365728 2.6579262 -490.1113 0 805200 -490.11142 -490.11142 1.601906 5.830773 -0.29772354 -0.72733153 -490.11142 0 805300 -490.11142 -490.11142 -1.3424296 1.2627682 -2.2018612 -3.0881958 -490.11142 0 805400 -490.11142 -490.11142 0.47552534 0.85801171 1.4656779 -0.89711355 -490.11142 0 805500 -490.11142 -490.11142 0.014789831 0.022026927 0.014703871 0.0076386942 -490.11142 0 805600 -490.11142 -490.11142 0.0014572439 -0.0077275516 0.010341152 0.0017581311 -490.11142 0 805700 -490.11142 -490.11142 0.00037841887 0.00044418676 0.00042510088 0.00026596898 -490.11142 0 805800 -490.11142 -490.11142 4.4819807e-10 4.9195743e-08 -1.570674e-07 1.0921625e-07 -490.11142 0 805900 -490.11142 -490.11142 -3.9845322e-09 -1.6442332e-09 -2.8781829e-11 -1.0280582e-08 -490.11142 0 805908 -490.11142 -490.11142 1.2799624e-09 3.3697232e-09 1.090245e-08 -1.0432287e-08 -490.11142 0 Loop time of 30.4436 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 = -490.103541937 -490.111420791 -490.111420791 Force two-norm initial, final = 1.85932 1.33431e-11 Force max component initial, final = 1.6904 8.64706e-12 Final line search alpha, max atom move = 1 8.64706e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.203 | 27.203 | 27.203 | 0.0 | 89.36 Neigh | 1.0096 | 1.0096 | 1.0096 | 0.0 | 3.32 Comm | 0.69223 | 0.69223 | 0.69223 | 0.0 | 2.27 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.042777 | 0.042777 | 0.042777 | 0.0 | 0.14 Other | | 1.495 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805908 -489.94084 -489.94084 377.81994 -619.41714 -115.14481 1868.0218 -489.94084 0 806000 -489.94678 -489.94678 7.4283191 -23.182088 59.926091 -14.459046 -489.94678 0 806100 -489.9468 -489.9468 -2.6353893 3.8798506 -4.1984431 -7.5875755 -489.9468 0 806200 -489.9468 -489.9468 -0.57909338 -1.2439867 -0.75415581 0.26086239 -489.9468 0 806300 -489.9468 -489.9468 0.27456062 -0.20988608 -0.090565776 1.1241337 -489.9468 0 806400 -489.9468 -489.9468 0.11395717 0.3102155 0.045044441 -0.013388417 -489.9468 0 806500 -489.9468 -489.9468 0.11917037 0.087700717 0.05471 0.21510038 -489.9468 0 806600 -489.9468 -489.9468 0.025392459 -0.0061056717 0.00013549873 0.082147549 -489.9468 0 806700 -489.9468 -489.9468 0.0017709873 -0.0037963426 0.0075811415 0.001528163 -489.9468 0 806800 -489.9468 -489.9468 -2.3793137e-07 -1.2199271e-05 1.0810614e-05 6.7486265e-07 -489.9468 0 806813 -489.9468 -489.9468 -7.8263284e-08 7.6948397e-06 3.6418873e-06 -1.1571517e-05 -489.9468 0 Loop time of 30.8793 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.940841815 -489.946802369 -489.946802369 Force two-norm initial, final = 1.6331 1.27581e-08 Force max component initial, final = 1.48168 9.1773e-09 Final line search alpha, max atom move = 1 9.1773e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.858 | 27.858 | 27.858 | 0.0 | 90.22 Neigh | 0.8065 | 0.8065 | 0.8065 | 0.0 | 2.61 Comm | 0.8066 | 0.8066 | 0.8066 | 0.0 | 2.61 Output | 0.020946 | 0.020946 | 0.020946 | 0.0 | 0.07 Modify | 0.063256 | 0.063256 | 0.063256 | 0.0 | 0.20 Other | | 1.324 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806813 -489.80643 -489.80643 313.56972 -532.20698 -83.139109 1556.0552 -489.80643 0 806900 -489.81051 -489.81051 -2.5078237 -1.1718745 -7.1404392 0.78884241 -489.81051 0 807000 -489.81052 -489.81052 0.50719183 1.4660945 0.60139106 -0.5459101 -489.81052 0 807100 -489.81053 -489.81053 -1.0893971 -0.54096225 -1.4053438 -1.3218853 -489.81053 0 807200 -489.81053 -489.81053 0.2143712 0.17599773 -0.01306961 0.48018549 -489.81053 0 807300 -489.81053 -489.81053 0.0069445472 0.0087767238 0.0083404179 0.0037164997 -489.81053 0 807400 -489.81053 -489.81053 -3.7718735e-05 0.00014459188 -0.00039291079 0.0001351627 -489.81053 0 807500 -489.81053 -489.81053 4.6556735e-06 -1.7903099e-06 6.6235949e-05 -5.0478618e-05 -489.81053 0 807600 -489.81053 -489.81053 -6.4025081e-08 -1.658217e-07 -1.1465426e-07 8.8400723e-08 -489.81053 0 807700 -489.81053 -489.81053 -5.7749405e-09 -6.4761315e-09 -4.7276522e-09 -6.121038e-09 -489.81053 0 807722 -489.81053 -489.81053 -4.865875e-09 -9.4684675e-09 -1.7742256e-09 -3.354932e-09 -489.81053 0 Loop time of 30.9156 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.806428 -489.810525315 -489.810525315 Force two-norm initial, final = 1.36326 8.99357e-12 Force max component initial, final = 1.23457 7.51505e-12 Final line search alpha, max atom move = 1 7.51505e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.109 | 28.109 | 28.109 | 0.0 | 90.92 Neigh | 0.70772 | 0.70772 | 0.70772 | 0.0 | 2.29 Comm | 0.48038 | 0.48038 | 0.48038 | 0.0 | 1.55 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.018436 | 0.018436 | 0.018436 | 0.0 | 0.06 Other | | 1.6 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807722 -489.70246 -489.70246 242.70936 -421.75174 -59.077178 1208.957 -489.70246 0 807800 -489.70489 -489.70489 -22.531259 -5.3623859 -76.9896 14.758208 -489.70489 0 807900 -489.70492 -489.70492 -2.9256266 -7.9743196 -2.2705993 1.4680391 -489.70492 0 808000 -489.70493 -489.70493 0.1466676 -0.53656878 0.049108851 0.92746273 -489.70493 0 808100 -489.70493 -489.70493 0.014607688 0.0090095569 0.012524431 0.022289075 -489.70493 0 808200 -489.70493 -489.70493 3.0935355e-06 -1.4305553e-05 8.0300497e-06 1.5556109e-05 -489.70493 0 808300 -489.70493 -489.70493 -4.2998066e-07 -7.3108987e-07 -1.2715725e-07 -4.3169487e-07 -489.70493 0 808400 -489.70493 -489.70493 1.9575864e-08 4.2181325e-08 8.8692012e-10 1.5659347e-08 -489.70493 0 808461 -489.70493 -489.70493 -1.974439e-09 4.7541266e-09 -4.912652e-09 -5.7647917e-09 -489.70493 0 Loop time of 25.1075 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.702459339 -489.704925246 -489.704925246 Force two-norm initial, final = 1.06086 9.20106e-12 Force max component initial, final = 0.959403 4.57454e-12 Final line search alpha, max atom move = 1 4.57454e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.767 | 22.767 | 22.767 | 0.0 | 90.68 Neigh | 0.57557 | 0.57557 | 0.57557 | 0.0 | 2.29 Comm | 0.51311 | 0.51311 | 0.51311 | 0.0 | 2.04 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.001668 | 0.001668 | 0.001668 | 0.0 | 0.01 Other | | 1.25 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808461 -489.63032 -489.63032 170.93866 -295.79465 -36.11291 844.72353 -489.63032 0 808500 -489.63145 -489.63145 -18.923134 -2.1467544 -28.987762 -25.634885 -489.63145 0 808600 -489.63152 -489.63152 4.8222046 9.8783838 8.0791171 -3.490887 -489.63152 0 808700 -489.63152 -489.63152 -0.11530537 -1.1619509 0.15094582 0.66508899 -489.63152 0 808800 -489.63152 -489.63152 -0.061813406 -0.06299429 -0.020176972 -0.10226895 -489.63152 0 808900 -489.63152 -489.63152 -0.0014300131 0.00017851059 -0.0044677696 -7.8039612e-07 -489.63152 0 809000 -489.63152 -489.63152 -1.3423275e-05 1.2251975e-05 -2.430634e-06 -5.0091167e-05 -489.63152 0 809100 -489.63152 -489.63152 1.7664604e-07 8.3426925e-07 -9.2367538e-07 6.1934426e-07 -489.63152 0 809168 -489.63152 -489.63152 -6.1480403e-08 -7.5096221e-08 -1.1277164e-08 -9.8067825e-08 -489.63152 0 Loop time of 24.2031 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 = energy tolerance Energy initial, next-to-last, final = -489.630319833 -489.63152354 -489.63152354 Force two-norm initial, final = 0.741189 9.88124e-11 Force max component initial, final = 0.670477 7.78356e-11 Final line search alpha, max atom move = 1 7.78356e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.952 | 21.952 | 21.952 | 0.0 | 90.70 Neigh | 0.70825 | 0.70825 | 0.70825 | 0.0 | 2.93 Comm | 0.39778 | 0.39778 | 0.39778 | 0.0 | 1.64 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0016315 | 0.0016315 | 0.0016315 | 0.0 | 0.01 Other | | 1.143 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 Neighbor list builds = 67 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 : 809168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809168 -489.59085 -489.59085 92.210559 -162.87664 -21.0492 460.55752 -489.59085 0 809200 -489.5912 -489.5912 -8.3563556 -15.66494 48.785098 -58.189225 -489.5912 0 809300 -489.59123 -489.59123 2.6522608 13.025941 5.3347272 -10.403886 -489.59123 0 809400 -489.59123 -489.59123 -1.3356385 -2.7172549 -2.206816 0.91715533 -489.59123 0 809500 -489.59123 -489.59123 -0.17862247 -0.37373055 0.55433304 -0.71646991 -489.59123 0 809600 -489.59123 -489.59123 -0.0051891592 -0.012947934 -0.0045455924 0.0019260493 -489.59123 0 809700 -489.59123 -489.59123 -0.00011606279 0.0002338509 -0.00031265222 -0.00026938707 -489.59123 0 809800 -489.59123 -489.59123 8.6884439e-07 1.237634e-06 1.180974e-06 1.8792518e-07 -489.59123 0 809854 -489.59123 -489.59123 1.6599302e-06 2.0283433e-07 3.7256816e-06 1.0512746e-06 -489.59123 0 Loop time of 23.1978 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.590853992 -489.591228654 -489.591228654 Force two-norm initial, final = 0.40525 3.10842e-09 Force max component initial, final = 0.365602 2.9577e-09 Final line search alpha, max atom move = 1 2.9577e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.428 | 21.428 | 21.428 | 0.0 | 92.37 Neigh | 0.25158 | 0.25158 | 0.25158 | 0.0 | 1.08 Comm | 0.33816 | 0.33816 | 0.33816 | 0.0 | 1.46 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 1.179 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809854 -489.58446 -489.58446 16.346309 -24.904529 -3.424541 77.367997 -489.58446 0 809900 -489.58449 -489.58449 0.41684914 3.4787067 3.092262 -5.3204213 -489.58449 0 810000 -489.58449 -489.58449 2.3589685 0.55329684 4.0395413 2.4840674 -489.58449 0 810100 -489.58449 -489.58449 -0.029645678 -0.079698803 -0.088405782 0.079167551 -489.58449 0 810200 -489.58449 -489.58449 -0.018522987 0.061707171 -0.095124241 -0.022151891 -489.58449 0 810300 -489.58449 -489.58449 0.00099150699 0.0004148543 0.0013485826 0.0012110841 -489.58449 0 810400 -489.58449 -489.58449 0.000209995 0.00023452025 0.00018655043 0.00020891433 -489.58449 0 810500 -489.58449 -489.58449 2.7351878e-06 1.7837149e-05 8.9888106e-06 -1.8620397e-05 -489.58449 0 810600 -489.58449 -489.58449 1.5218074e-06 -3.8384907e-08 2.9328114e-06 1.6709958e-06 -489.58449 0 810628 -489.58449 -489.58449 -7.4852038e-08 1.3725206e-07 7.3668559e-08 -4.3547673e-07 -489.58449 0 Loop time of 25.7987 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.584463042 -489.584492844 -489.584492844 Force two-norm initial, final = 0.0723711 5.97856e-10 Force max component initial, final = 0.0614211 3.45716e-10 Final line search alpha, max atom move = 1 3.45716e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.807 | 23.807 | 23.807 | 0.0 | 92.28 Neigh | 0.18213 | 0.18213 | 0.18213 | 0.0 | 0.71 Comm | 0.46608 | 0.46608 | 0.46608 | 0.0 | 1.81 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.022177 | 0.022177 | 0.022177 | 0.0 | 0.09 Other | | 1.321 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 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 : 810628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810628 -489.6112 -489.6112 -62.161764 109.27066 10.308787 -306.06474 -489.6112 0 810700 -489.61137 -489.61137 -8.4230496 -16.51028 -10.276629 1.5177597 -489.61137 0 810800 -489.61137 -489.61137 1.1499738 4.9571088 -1.3694332 -0.13775415 -489.61137 0 810900 -489.61137 -489.61137 0.56260369 1.7517331 1.8093368 -1.8732588 -489.61137 0 811000 -489.61137 -489.61137 -0.10687036 0.20756118 0.80892994 -1.3371022 -489.61137 0 811100 -489.61137 -489.61137 -0.022776853 0.11081474 0.045330683 -0.22447598 -489.61137 0 811200 -489.61137 -489.61137 -0.00065830706 0.00033477207 0.00054781921 -0.0028575125 -489.61137 0 811300 -489.61137 -489.61137 -0.003463571 -0.0032691218 -0.00032928381 -0.0067923074 -489.61137 0 811400 -489.61137 -489.61137 -6.90089e-05 -0.00014479526 -8.5494795e-07 -6.1376493e-05 -489.61137 0 811500 -489.61137 -489.61137 1.3396707e-10 -1.021169e-09 1.3357498e-07 -1.3215191e-07 -489.61137 0 811559 -489.61137 -489.61137 5.5165748e-08 6.4759992e-08 1.4596724e-07 -4.5229993e-08 -489.61137 0 Loop time of 31.419 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 = -489.611195873 -489.6113733 -489.6113733 Force two-norm initial, final = 0.269972 1.32445e-10 Force max component initial, final = 0.242982 1.15878e-10 Final line search alpha, max atom move = 1 1.15878e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.896 | 28.896 | 28.896 | 0.0 | 91.97 Neigh | 0.5575 | 0.5575 | 0.5575 | 0.0 | 1.77 Comm | 0.62714 | 0.62714 | 0.62714 | 0.0 | 2.00 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0021791 | 0.0021791 | 0.0021791 | 0.0 | 0.01 Other | | 1.336 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811559 -489.67081 -489.67081 -134.59445 240.82957 26.712337 -671.32525 -489.67081 0 811600 -489.67155 -489.67155 6.6761727 -13.156659 73.877635 -40.692457 -489.67155 0 811700 -489.67161 -489.67161 -5.0115652 -0.77214219 -7.5637192 -6.6988343 -489.67161 0 811800 -489.67161 -489.67161 0.098499546 0.12707624 0.045399193 0.1230232 -489.67161 0 811900 -489.67161 -489.67161 -0.017695681 -0.0646199 0.068079436 -0.05654658 -489.67161 0 812000 -489.67161 -489.67161 -5.9261563e-05 -2.0011029e-05 -2.5278548e-05 -0.00013249511 -489.67161 0 812100 -489.67161 -489.67161 5.7031367e-09 3.6462584e-08 -1.2378899e-07 1.0443581e-07 -489.67161 0 812200 -489.67161 -489.67161 4.3496715e-09 6.4266404e-09 1.9485812e-09 4.6737928e-09 -489.67161 0 812202 -489.67161 -489.67161 -5.0579461e-09 3.5742511e-10 -1.5481477e-08 -4.9785844e-11 -489.67161 0 Loop time of 21.8556 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 = -489.670814017 -489.671611879 -489.671611879 Force two-norm initial, final = 0.590812 1.29466e-11 Force max component initial, final = 0.532934 1.22891e-11 Final line search alpha, max atom move = 1 1.22891e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.679 | 19.679 | 19.679 | 0.0 | 90.04 Neigh | 0.54225 | 0.54225 | 0.54225 | 0.0 | 2.48 Comm | 0.39572 | 0.39572 | 0.39572 | 0.0 | 1.81 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.021948 | 0.021948 | 0.021948 | 0.0 | 0.10 Other | | 1.217 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812202 -489.76258 -489.76258 -208.04082 361.99476 44.634747 -1030.752 -489.76258 0 812300 -489.76442 -489.76442 11.473713 -10.873209 23.106047 22.188301 -489.76442 0 812400 -489.76445 -489.76445 -1.4276371 -4.2273134 0.73060086 -0.78619888 -489.76445 0 812500 -489.76445 -489.76445 -0.56267395 0.32845168 -1.6823523 -0.33412118 -489.76445 0 812600 -489.76445 -489.76445 0.011504183 -0.001063858 0.023692781 0.011883626 -489.76445 0 812700 -489.76445 -489.76445 0.0017774868 0.0025682202 0.00022528636 0.0025389537 -489.76445 0 812800 -489.76445 -489.76445 0.00011403895 0.00026811391 0.00012906436 -5.506143e-05 -489.76445 0 812900 -489.76445 -489.76445 5.7553382e-07 -1.9460231e-06 1.715992e-06 1.9566326e-06 -489.76445 0 813000 -489.76445 -489.76445 4.1948001e-09 7.7589692e-09 6.9957388e-09 -2.1703079e-09 -489.76445 0 813080 -489.76445 -489.76445 6.1621283e-10 3.4905281e-09 9.7016995e-11 -1.7389066e-09 -489.76445 0 Loop time of 29.9637 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 = -489.762584622 -489.764447736 -489.764447736 Force two-norm initial, final = 0.904406 4.68048e-12 Force max component initial, final = 0.81818 2.76997e-12 Final line search alpha, max atom move = 1 2.76997e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.222 | 27.222 | 27.222 | 0.0 | 90.85 Neigh | 0.76358 | 0.76358 | 0.76358 | 0.0 | 2.55 Comm | 0.65691 | 0.65691 | 0.65691 | 0.0 | 2.19 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.0020556 | 0.0020556 | 0.0020556 | 0.0 | 0.01 Other | | 1.319 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813080 -489.88537 -489.88537 -274.26526 467.07328 67.007565 -1356.8766 -489.88537 0 813100 -489.88811 -489.88811 -11.498625 -141.27157 120.82634 -14.050651 -489.88811 0 813200 -489.88862 -489.88862 -2.8682317 -15.980409 -0.0066343828 7.3823484 -489.88862 0 813300 -489.88866 -489.88866 5.2455058 9.2401719 4.7145242 1.7818213 -489.88866 0 813400 -489.88866 -489.88866 -0.41323379 -0.42217688 -0.45864387 -0.35888062 -489.88866 0 813500 -489.88866 -489.88866 0.049848715 0.01245855 0.094204739 0.042882856 -489.88866 0 813600 -489.88866 -489.88866 0.0030728752 0.0042617199 0.0073474405 -0.0023905347 -489.88866 0 813700 -489.88866 -489.88866 0.0001524833 -4.8592933e-05 0.0003609604 0.00014508243 -489.88866 0 813800 -489.88866 -489.88866 1.8714273e-07 -9.3792907e-07 1.400461e-06 9.8896268e-08 -489.88866 0 813900 -489.88866 -489.88866 1.7781564e-08 -8.8400015e-09 6.6312808e-08 -4.1281135e-09 -489.88866 0 814000 -489.88866 -489.88866 4.5166118e-10 -4.2465716e-09 1.6866545e-08 -1.126499e-08 -489.88866 0 814007 -489.88866 -489.88866 -1.4280155e-09 2.3626699e-09 -2.0719378e-09 -4.5747787e-09 -489.88866 0 Loop time of 32.0464 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.88537302 -489.888664654 -489.888664654 Force two-norm initial, final = 1.18876 6.7426e-12 Force max component initial, final = 1.07687 3.63101e-12 Final line search alpha, max atom move = 1 3.63101e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.827 | 28.827 | 28.827 | 0.0 | 89.95 Neigh | 1.1577 | 1.1577 | 1.1577 | 0.0 | 3.61 Comm | 0.67821 | 0.67821 | 0.67821 | 0.0 | 2.12 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.00 Modify | 0.0022447 | 0.0022447 | 0.0022447 | 0.0 | 0.01 Other | | 1.381 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 100 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 : 814007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814007 -490.0373 -490.0373 -334.81521 552.83712 94.382568 -1651.6653 -490.0373 0 814100 -490.04214 -490.04214 20.944039 74.296551 -60.758033 49.293598 -490.04214 0 814200 -490.04227 -490.04227 -4.9285615 -26.143469 5.2083943 6.1493906 -490.04227 0 814300 -490.04227 -490.04227 0.84248011 0.35934913 0.37582123 1.79227 -490.04227 0 814400 -490.04227 -490.04227 -0.39991812 0.86500031 -1.8347772 -0.22997749 -490.04227 0 814500 -490.04227 -490.04227 0.061635725 0.07861842 0.12067404 -0.014385288 -490.04227 0 814566 -490.04227 -490.04227 0.0019393483 -0.00048955398 0.009181729 -0.00287413 -490.04227 0 Loop time of 19.7071 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.037295799 -490.042273791 -490.042273791 Force two-norm initial, final = 1.44404 8.25563e-06 Force max component initial, final = 1.31055 7.28406e-06 Final line search alpha, max atom move = 1 7.28406e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.285 | 17.285 | 17.285 | 0.0 | 87.71 Neigh | 1.1034 | 1.1034 | 1.1034 | 0.0 | 5.60 Comm | 0.34859 | 0.34859 | 0.34859 | 0.0 | 1.77 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.01 Other | | 0.9685 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814566 -490.21561 -490.21561 -388.6604 612.22428 128.66478 -1906.8703 -490.21561 0 814600 -490.22163 -490.22163 136.15155 264.6513 62.125221 81.678122 -490.22163 0 814700 -490.22237 -490.22237 -0.41955198 -12.422989 9.1146423 2.0496912 -490.22237 0 814800 -490.22239 -490.22239 0.35224351 -3.8325241 1.046026 3.8432286 -490.22239 0 814900 -490.22239 -490.22239 -0.90235775 1.2261343 0.63586474 -4.5690723 -490.22239 0 815000 -490.22239 -490.22239 0.053869965 0.20063458 -0.44399402 0.40496933 -490.22239 0 815089 -490.22239 -490.22239 -0.02824494 -0.047653649 -0.030893332 -0.0061878395 -490.22239 0 Loop time of 18.6329 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.215614043 -490.222389732 -490.222389732 Force two-norm initial, final = 1.66223 4.53981e-05 Force max component initial, final = 1.51266 3.77838e-05 Final line search alpha, max atom move = 1 3.77838e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.302 | 16.302 | 16.302 | 0.0 | 87.49 Neigh | 1.3524 | 1.3524 | 1.3524 | 0.0 | 7.26 Comm | 0.24756 | 0.24756 | 0.24756 | 0.0 | 1.33 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.021664 | 0.021664 | 0.021664 | 0.0 | 0.12 Other | | 0.709 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815089 -490.4163 -490.4163 -430.73214 635.26869 172.97506 -2100.4402 -490.4163 0 815100 -490.42271 -490.42271 176.71456 29.647758 240.01053 260.48538 -490.42271 0 815200 -490.4247 -490.4247 -5.6314101 -0.21247756 11.457158 -28.138911 -490.4247 0 815300 -490.42476 -490.42476 -0.72658606 0.91790853 -0.14272568 -2.954941 -490.42476 0 815400 -490.42477 -490.42477 2.025087 2.9228608 0.60611128 2.5462889 -490.42477 0 815500 -490.42477 -490.42477 -0.48406295 -0.43255909 -0.41396301 -0.60566674 -490.42477 0 815600 -490.42477 -490.42477 -0.0026897663 -0.044643574 0.018836912 0.017737363 -490.42477 0 815700 -490.42477 -490.42477 6.4571371e-05 -0.0003657869 0.00012456371 0.00043493731 -490.42477 0 815800 -490.42477 -490.42477 4.258891e-07 -4.2973224e-06 5.6156912e-06 -4.0701534e-08 -490.42477 0 815900 -490.42477 -490.42477 -8.1643459e-08 -1.1353249e-07 -1.6627583e-07 3.4877943e-08 -490.42477 0 815967 -490.42477 -490.42477 -1.9041277e-09 -4.9128054e-09 6.2539326e-10 -1.4249709e-09 -490.42477 0 Loop time of 30.539 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.416299155 -490.424766006 -490.424766006 Force two-norm initial, final = 1.8249 5.92567e-12 Force max component initial, final = 1.66573 3.89395e-12 Final line search alpha, max atom move = 1 3.89395e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.752 | 27.752 | 27.752 | 0.0 | 90.87 Neigh | 1.045 | 1.045 | 1.045 | 0.0 | 3.42 Comm | 0.5005 | 0.5005 | 0.5005 | 0.0 | 1.64 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.0020406 | 0.0020406 | 0.0020406 | 0.0 | 0.01 Other | | 1.239 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 100 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815967 -490.63372 -490.63372 -458.6391 624.16099 225.92956 -2226.0078 -490.63372 0 816000 -490.64273 -490.64273 20.552691 18.108485 66.208247 -22.658659 -490.64273 0 816100 -490.64351 -490.64351 2.5964567 4.3528065 5.0529349 -1.6163712 -490.64351 0 816200 -490.64351 -490.64351 -1.9478703 -0.79947263 -2.3845667 -2.6595716 -490.64351 0 816300 -490.64351 -490.64351 -1.422161 -2.5374396 -0.97387019 -0.7551732 -490.64351 0 816400 -490.64351 -490.64351 -0.12000287 -0.27341479 -0.068421538 -0.018172299 -490.64351 0 816500 -490.64351 -490.64351 -0.0003148397 0.00090926827 -0.0029954315 0.0011416442 -490.64351 0 816600 -490.64351 -490.64351 3.2864481e-06 6.1390944e-06 2.4264627e-06 1.2937872e-06 -490.64351 0 816700 -490.64351 -490.64351 -1.1534218e-08 -3.6572654e-08 1.5317165e-08 -1.3347165e-08 -490.64351 0 816800 -490.64351 -490.64351 -3.9279066e-09 -6.194388e-09 2.3737352e-09 -7.963067e-09 -490.64351 0 816814 -490.64351 -490.64351 -1.4169463e-09 6.1359049e-10 -5.9975615e-09 1.133132e-09 -490.64351 0 Loop time of 29.1035 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 = -490.633715826 -490.643513731 -490.643513731 Force two-norm initial, final = 1.92764 7.10042e-12 Force max component initial, final = 1.76475 4.75344e-12 Final line search alpha, max atom move = 1 4.75344e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.119 | 26.119 | 26.119 | 0.0 | 89.75 Neigh | 1.0499 | 1.0499 | 1.0499 | 0.0 | 3.61 Comm | 0.4943 | 0.4943 | 0.4943 | 0.0 | 1.70 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.022371 | 0.022371 | 0.022371 | 0.0 | 0.08 Other | | 1.417 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816814 -490.86023 -490.86023 -467.35466 574.51593 292.19866 -2268.7786 -490.86023 0 816900 -490.87063 -490.87063 -6.2562098 -67.327985 19.500668 29.058687 -490.87063 0 817000 -490.87073 -490.87073 1.5572628 -1.6793074 1.6593299 4.6917659 -490.87073 0 817100 -490.87073 -490.87073 -0.2035105 -0.17591606 -0.1114062 -0.32320926 -490.87073 0 817200 -490.87073 -490.87073 1.6046673 1.2969494 1.839777 1.6772756 -490.87073 0 817300 -490.87073 -490.87073 -0.0912454 0.0018355272 0.12901545 -0.40458718 -490.87073 0 817400 -490.87073 -490.87073 -0.001808844 0.0039543689 -0.010647807 0.0012669057 -490.87073 0 817500 -490.87073 -490.87073 -0.00029224799 -9.6474692e-06 -0.00071485205 -0.00015224445 -490.87073 0 817592 -490.87073 -490.87073 2.0011607e-07 6.34573e-07 -3.7828295e-07 3.4405817e-07 -490.87073 0 Loop time of 26.9486 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.860227254 -490.870729864 -490.870729864 Force two-norm initial, final = 1.95918 7.86263e-10 Force max component initial, final = 1.79806 5.02627e-10 Final line search alpha, max atom move = 1 5.02627e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.883 | 23.883 | 23.883 | 0.0 | 88.62 Neigh | 1.0313 | 1.0313 | 1.0313 | 0.0 | 3.83 Comm | 0.66478 | 0.66478 | 0.66478 | 0.0 | 2.47 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.01 Other | | 1.367 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817592 -491.08616 -491.08616 -458.11535 466.95174 371.79104 -2213.0888 -491.08616 0 817600 -491.09326 -491.09326 151.58309 -269.0238 902.50824 -178.73517 -491.09326 0 817700 -491.09647 -491.09647 21.705521 21.465311 51.445206 -7.7939538 -491.09647 0 817800 -491.09648 -491.09648 -3.8438492 -3.6442035 -7.8452567 -0.042087493 -491.09648 0 817900 -491.09649 -491.09649 -0.37814504 -0.73714916 -0.67375087 0.2764649 -491.09649 0 818000 -491.09649 -491.09649 0.12434693 -0.14335939 -0.17679218 0.69319236 -491.09649 0 818100 -491.09649 -491.09649 0.048753807 0.0070518871 0.050817124 0.088392411 -491.09649 0 818200 -491.09649 -491.09649 0.00035578314 0.00023371278 0.00028898268 0.00054465396 -491.09649 0 818300 -491.09649 -491.09649 1.2689174e-05 2.5861259e-06 2.3054547e-05 1.242685e-05 -491.09649 0 818351 -491.09649 -491.09649 2.8100593e-06 3.0387286e-06 2.6349791e-06 2.7564702e-06 -491.09649 0 Loop time of 26.3996 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.086164737 -491.09648689 -491.09648689 Force two-norm initial, final = 1.90626 4.31282e-09 Force max component initial, final = 1.75335 2.40619e-09 Final line search alpha, max atom move = 1 2.40619e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.664 | 23.664 | 23.664 | 0.0 | 89.64 Neigh | 0.95693 | 0.95693 | 0.95693 | 0.0 | 3.62 Comm | 0.62615 | 0.62615 | 0.62615 | 0.0 | 2.37 Output | 0.020842 | 0.020842 | 0.020842 | 0.0 | 0.08 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.01 Other | | 1.129 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818351 -491.3 -491.3 -432.25769 300.09922 459.04411 -2055.9164 -491.3 0 818400 -491.30858 -491.30858 -108.56367 -48.516234 -129.71368 -147.46109 -491.30858 0 818500 -491.30914 -491.30914 9.984986 5.6710219 27.391834 -3.1078976 -491.30914 0 818600 -491.30916 -491.30916 -8.356634 -15.440633 -10.697231 1.0679614 -491.30916 0 818700 -491.30916 -491.30916 0.39983136 0.90658404 1.1974568 -0.9045468 -491.30916 0 818800 -491.30916 -491.30916 0.015096108 0.028292199 0.0020115558 0.014984568 -491.30916 0 818900 -491.30916 -491.30916 -0.0011231434 0.00079969021 0.01100731 -0.01517643 -491.30916 0 819000 -491.30916 -491.30916 -4.2526864e-06 -7.5029902e-05 -4.5748809e-06 6.6846724e-05 -491.30916 0 819100 -491.30916 -491.30916 -2.574943e-05 -2.6147273e-05 -2.5816175e-05 -2.5284843e-05 -491.30916 0 819186 -491.30916 -491.30916 5.5571769e-09 4.4126282e-09 6.0230129e-09 6.2358894e-09 -491.30916 0 Loop time of 29.8259 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.300001901 -491.309159721 -491.309159721 Force two-norm initial, final = 1.77092 1.03277e-11 Force max component initial, final = 1.62832 4.94016e-12 Final line search alpha, max atom move = 1 4.94016e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.228 | 26.228 | 26.228 | 0.0 | 87.94 Neigh | 1.7844 | 1.7844 | 1.7844 | 0.0 | 5.98 Comm | 0.6275 | 0.6275 | 0.6275 | 0.0 | 2.10 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.08 Other | | 1.163 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819186 -491.48929 -491.48929 -377.56782 93.51497 558.98461 -1785.203 -491.48929 0 819200 -491.49502 -491.49502 163.32123 -306.1385 348.76732 447.33488 -491.49502 0 819300 -491.49639 -491.49639 -0.63326672 12.620985 -0.48418608 -14.036599 -491.49639 0 819400 -491.49641 -491.49641 -3.325602 2.7092257 -7.6947726 -4.991259 -491.49641 0 819500 -491.49641 -491.49641 -0.46479848 -1.8373662 1.6126628 -1.1696921 -491.49641 0 819600 -491.49641 -491.49641 -0.040782042 -0.1042762 -0.061269325 0.043199399 -491.49641 0 819700 -491.49641 -491.49641 -0.0001319131 0.0011947513 0.001802048 -0.0033925386 -491.49641 0 819800 -491.49641 -491.49641 2.9737656e-05 0.0006904849 -0.00047008982 -0.00013118211 -491.49641 0 819900 -491.49641 -491.49641 7.7782151e-09 -2.783245e-07 -7.0544361e-08 3.722035e-07 -491.49641 0 820000 -491.49641 -491.49641 4.3208965e-09 1.9930747e-09 1.3909351e-08 -2.9397365e-09 -491.49641 0 820052 -491.49641 -491.49641 4.0001469e-09 -8.1097985e-09 1.5427677e-08 4.6825623e-09 -491.49641 0 Loop time of 29.7966 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.489291447 -491.496410252 -491.496410252 Force two-norm initial, final = 1.55837 2.40758e-11 Force max component initial, final = 1.41352 1.2211e-11 Final line search alpha, max atom move = 1 1.2211e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.798 | 26.798 | 26.798 | 0.0 | 89.94 Neigh | 0.9292 | 0.9292 | 0.9292 | 0.0 | 3.12 Comm | 0.5262 | 0.5262 | 0.5262 | 0.0 | 1.77 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.00 Modify | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.01 Other | | 1.541 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820052 -491.64228 -491.64228 -305.80839 -146.32507 655.20314 -1426.3032 -491.64228 0 820100 -491.64665 -491.64665 -16.738424 -17.344639 -42.975401 10.104769 -491.64665 0 820200 -491.64695 -491.64695 -1.5602336 -1.4265937 0.40893418 -3.6630412 -491.64695 0 820300 -491.64695 -491.64695 -3.6708215 -3.429848 -8.231817 0.64920049 -491.64695 0 820400 -491.64695 -491.64695 0.034604669 -0.45727785 -2.0650736 2.6261655 -491.64695 0 820500 -491.64695 -491.64695 0.080817317 0.16878534 0.054100299 0.019566313 -491.64695 0 820600 -491.64695 -491.64695 -0.0099608743 0.032339635 -0.031512783 -0.030709475 -491.64695 0 820700 -491.64695 -491.64695 -0.002886481 -0.0050792166 -0.0018761177 -0.0017041088 -491.64695 0 820800 -491.64695 -491.64695 9.2523417e-07 -2.0575456e-07 2.0382722e-06 9.431849e-07 -491.64695 0 820877 -491.64695 -491.64695 1.5747538e-08 1.1585615e-08 1.1595057e-08 2.4061943e-08 -491.64695 0 Loop time of 28.3808 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.642277719 -491.646954845 -491.646954845 Force two-norm initial, final = 1.30622 2.99589e-11 Force max component initial, final = 1.12908 1.90515e-11 Final line search alpha, max atom move = 1 1.90515e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.621 | 25.621 | 25.621 | 0.0 | 90.28 Neigh | 0.93543 | 0.93543 | 0.93543 | 0.0 | 3.30 Comm | 0.58612 | 0.58612 | 0.58612 | 0.0 | 2.07 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.042683 | 0.042683 | 0.042683 | 0.0 | 0.15 Other | | 1.195 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820877 -491.75029 -491.75029 -218.97778 -398.5053 743.4879 -1001.916 -491.75029 0 820900 -491.75234 -491.75234 -207.87933 -294.95996 -106.9238 -221.75422 -491.75234 0 821000 -491.7527 -491.7527 9.7263966 -67.697199 -0.67069114 97.54708 -491.7527 0 821100 -491.7527 -491.7527 -1.5580109 -2.6431624 -0.58523022 -1.4456401 -491.7527 0 821200 -491.7527 -491.7527 -0.25775093 -0.4813229 -0.44434457 0.15241468 -491.7527 0 821300 -491.7527 -491.7527 0.019588432 0.22477154 -0.29078517 0.12477893 -491.7527 0 821361 -491.7527 -491.7527 -0.090352352 -0.14575843 -0.017505466 -0.10779316 -491.7527 0 Loop time of 17.0869 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 = -491.750292614 -491.752704072 -491.752704072 Force two-norm initial, final = 1.07202 0.000146884 Force max component initial, final = 0.792982 0.000115364 Final line search alpha, max atom move = 1 0.000115364 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.021 | 15.021 | 15.021 | 0.0 | 87.91 Neigh | 0.84809 | 0.84809 | 0.84809 | 0.0 | 4.96 Comm | 0.35061 | 0.35061 | 0.35061 | 0.0 | 2.05 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.01 Other | | 0.8658 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821361 -491.80963 -491.80963 -125.87877 -640.30526 814.07246 -551.40352 -491.80963 0 821400 -491.81048 -491.81048 28.474394 -7.0309297 84.009782 8.4443312 -491.81048 0 821500 -491.81052 -491.81052 4.6557528 2.3401566 -0.36543884 11.992541 -491.81052 0 821600 -491.81052 -491.81052 0.60942926 2.3759707 -0.60191095 0.054228088 -491.81052 0 821700 -491.81052 -491.81052 0.11174776 0.0901976 0.37629856 -0.13125288 -491.81052 0 821800 -491.81052 -491.81052 0.2641975 0.8195512 0.084803167 -0.11176186 -491.81052 0 821900 -491.81052 -491.81052 0.00043986633 -0.00068432816 -0.00012115335 0.0021250805 -491.81052 0 822000 -491.81052 -491.81052 -8.2600968e-05 -0.00010440786 -0.00015230865 8.9136088e-06 -491.81052 0 822100 -491.81052 -491.81052 1.2244321e-07 -9.5498161e-08 2.9948177e-07 1.6334602e-07 -491.81052 0 822200 -491.81052 -491.81052 2.1088585e-09 -8.3214645e-09 -1.0770334e-08 2.5418374e-08 -491.81052 0 822216 -491.81052 -491.81052 -3.6911307e-09 -5.6044235e-09 -4.4708855e-09 -9.9808306e-10 -491.81052 0 Loop time of 29.0228 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.809628017 -491.81051807 -491.81051807 Force two-norm initial, final = 0.941034 7.55435e-12 Force max component initial, final = 0.64423 4.43596e-12 Final line search alpha, max atom move = 1 4.43596e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.519 | 26.519 | 26.519 | 0.0 | 91.37 Neigh | 0.66451 | 0.66451 | 0.66451 | 0.0 | 2.29 Comm | 0.46718 | 0.46718 | 0.46718 | 0.0 | 1.61 Output | 0.020824 | 0.020824 | 0.020824 | 0.0 | 0.07 Modify | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 0.01 Other | | 1.35 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 822216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822216 -491.82273 -491.82273 -28.567233 -820.28355 855.18523 -120.60338 -491.82273 0 822300 -491.82302 -491.82302 -0.18601675 -2.5499091 -3.3723692 5.364228 -491.82302 0 822400 -491.82302 -491.82302 -0.069041818 0.59860637 0.56086452 -1.3665963 -491.82302 0 822500 -491.82302 -491.82302 -0.024498127 0.204751 -0.38886759 0.11062221 -491.82302 0 822600 -491.82302 -491.82302 0.00011505911 0.0074772376 -0.0063274627 -0.00080459755 -491.82302 0 822700 -491.82302 -491.82302 1.7275473e-05 2.2906432e-05 1.5391471e-05 1.3528514e-05 -491.82302 0 822800 -491.82302 -491.82302 1.2536692e-08 2.1669838e-08 4.360647e-09 1.1579591e-08 -491.82302 0 822837 -491.82302 -491.82302 -5.0989215e-08 -5.8210784e-09 -4.4487331e-08 -1.0265923e-07 -491.82302 0 Loop time of 21.0318 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.822731637 -491.823022549 -491.823022549 Force two-norm initial, final = 0.943596 9.19242e-11 Force max component initial, final = 0.676718 8.12368e-11 Final line search alpha, max atom move = 1 8.12368e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.225 | 19.225 | 19.225 | 0.0 | 91.41 Neigh | 0.36019 | 0.36019 | 0.36019 | 0.0 | 1.71 Comm | 0.42743 | 0.42743 | 0.42743 | 0.0 | 2.03 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.017717 | 0.017717 | 0.017717 | 0.0 | 0.08 Other | | 1.001 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 822837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822837 -491.79736 -491.79736 58.432326 -932.08884 856.70965 250.67618 -491.79736 0 822900 -491.79777 -491.79777 -15.325488 -15.947122 -9.2406329 -20.78871 -491.79777 0 823000 -491.79778 -491.79778 0.1469339 -0.82351642 1.4207363 -0.15641819 -491.79778 0 823100 -491.79778 -491.79778 -0.82147795 0.29888669 -0.91639233 -1.8469282 -491.79778 0 823200 -491.79778 -491.79778 0.96243066 0.75261979 1.9714555 0.16321667 -491.79778 0 823300 -491.79778 -491.79778 -0.19363783 -0.37357398 -0.19342118 -0.013918338 -491.79778 0 823400 -491.79778 -491.79778 -0.049728805 -0.010552554 -0.087316957 -0.051316903 -491.79778 0 823500 -491.79778 -491.79778 0.062362152 0.061020751 0.088340754 0.037724951 -491.79778 0 823600 -491.79778 -491.79778 4.6221013e-06 -0.005017664 0.0067344465 -0.0017029163 -491.79778 0 823700 -491.79778 -491.79778 -2.8307184e-05 -2.1529509e-05 -2.9313442e-05 -3.40786e-05 -491.79778 0 823800 -491.79778 -491.79778 1.0501569e-07 1.1349232e-07 8.5972061e-08 1.1558268e-07 -491.79778 0 823900 -491.79778 -491.79778 1.3738802e-08 -7.9381005e-09 2.8439675e-08 2.0714832e-08 -491.79778 0 823952 -491.79778 -491.79778 5.859299e-09 5.1660806e-09 4.7024595e-09 7.7093569e-09 -491.79778 0 Loop time of 37.5961 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.797361056 -491.797775564 -491.797775564 Force two-norm initial, final = 1.02374 8.75009e-12 Force max component initial, final = 0.737561 6.10018e-12 Final line search alpha, max atom move = 1 6.10018e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.72 | 34.72 | 34.72 | 0.0 | 92.35 Neigh | 0.3113 | 0.3113 | 0.3113 | 0.0 | 0.83 Comm | 0.7655 | 0.7655 | 0.7655 | 0.0 | 2.04 Output | 0.021059 | 0.021059 | 0.021059 | 0.0 | 0.06 Modify | 0.023062 | 0.023062 | 0.023062 | 0.0 | 0.06 Other | | 1.755 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 823952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823952 -491.74459 -491.74459 118.1739 -980.6358 820.60598 514.55152 -491.74459 0 824000 -491.7454 -491.7454 -17.124109 -39.73995 -33.26975 21.637371 -491.7454 0 824100 -491.74543 -491.74543 -1.8557768 -1.8395439 -4.2338449 0.50605848 -491.74543 0 824200 -491.74543 -491.74543 -0.67792269 -0.75124717 0.27262916 -1.5551501 -491.74543 0 824300 -491.74543 -491.74543 0.063466831 0.069253689 -0.13721421 0.25836102 -491.74543 0 824400 -491.74543 -491.74543 -0.012949141 0.011804226 -0.042580335 -0.0080713135 -491.74543 0 824500 -491.74543 -491.74543 -4.4683029e-06 -6.5591513e-05 7.061479e-05 -1.8428185e-05 -491.74543 0 824600 -491.74543 -491.74543 1.0859698e-08 -1.106888e-07 1.752028e-07 -3.1934905e-08 -491.74543 0 824615 -491.74543 -491.74543 -1.0376305e-07 -1.4381603e-07 -9.8337754e-08 -6.9135368e-08 -491.74543 0 Loop time of 22.6682 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.744589481 -491.745427103 -491.745427103 Force two-norm initial, final = 1.09959 3.13303e-10 Force max component initial, final = 0.776 1.13857e-10 Final line search alpha, max atom move = 1 1.13857e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.594 | 20.594 | 20.594 | 0.0 | 90.85 Neigh | 0.56759 | 0.56759 | 0.56759 | 0.0 | 2.50 Comm | 0.35367 | 0.35367 | 0.35367 | 0.0 | 1.56 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.042281 | 0.042281 | 0.042281 | 0.0 | 0.19 Other | | 1.11 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824615 -491.67657 -491.67657 148.21421 -961.68448 743.47533 662.85176 -491.67657 0 824700 -491.67774 -491.67774 -5.1879216 6.609895 -1.4521602 -20.721499 -491.67774 0 824800 -491.67774 -491.67774 -0.88923236 1.4164485 -2.7159903 -1.3681553 -491.67774 0 824900 -491.67774 -491.67774 -0.018502941 0.21216997 -0.48868526 0.22100646 -491.67774 0 825000 -491.67774 -491.67774 -0.00056440846 -0.0017193955 -0.0021101201 0.0021362902 -491.67774 0 825100 -491.67774 -491.67774 2.8776474e-08 2.0065367e-06 2.1430094e-06 -4.0632167e-06 -491.67774 0 825200 -491.67774 -491.67774 9.4686452e-09 1.032139e-08 1.0536989e-08 7.5475566e-09 -491.67774 0 825261 -491.67774 -491.67774 -7.4815806e-09 -4.8696239e-09 3.7110722e-10 -1.7946225e-08 -491.67774 0 Loop time of 21.8895 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.676574133 -491.677742566 -491.677742566 Force two-norm initial, final = 1.11024 1.53853e-11 Force max component initial, final = 0.761053 1.42009e-11 Final line search alpha, max atom move = 1 1.42009e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.148 | 20.148 | 20.148 | 0.0 | 92.04 Neigh | 0.27948 | 0.27948 | 0.27948 | 0.0 | 1.28 Comm | 0.41124 | 0.41124 | 0.41124 | 0.0 | 1.88 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.01 Other | | 1.049 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825261 -491.6046 -491.6046 157.11662 -872.60492 643.80364 700.15113 -491.6046 0 825300 -491.60576 -491.60576 11.120828 2.4303132 18.953105 11.979066 -491.60576 0 825400 -491.60583 -491.60583 5.4823004 10.072465 7.110777 -0.73634117 -491.60583 0 825500 -491.60583 -491.60583 -0.023702348 -1.0860532 0.47643213 0.53851399 -491.60583 0 825600 -491.60583 -491.60583 0.037164829 0.083154188 0.015295089 0.013045209 -491.60583 0 825700 -491.60583 -491.60583 -0.0013619421 0.011486553 -0.011436141 -0.0041362381 -491.60583 0 825800 -491.60583 -491.60583 -2.531826e-05 0.00018266135 -9.9187249e-05 -0.00015942888 -491.60583 0 825900 -491.60583 -491.60583 -6.650315e-07 9.6835657e-06 -4.272948e-06 -7.4057121e-06 -491.60583 0 826000 -491.60583 -491.60583 1.9713229e-06 3.3573291e-06 4.4979741e-09 2.5521415e-06 -491.60583 0 826100 -491.60583 -491.60583 3.8906806e-09 -7.1645821e-08 7.0609723e-08 1.2708139e-08 -491.60583 0 826174 -491.60583 -491.60583 -1.5420348e-08 -2.1598613e-08 -1.409241e-08 -1.057002e-08 -491.60583 0 Loop time of 30.8956 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.604604548 -491.605825936 -491.605825936 Force two-norm initial, final = 1.03912 2.23274e-11 Force max component initial, final = 0.690614 1.71011e-11 Final line search alpha, max atom move = 1 1.71011e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.112 | 28.112 | 28.112 | 0.0 | 90.99 Neigh | 0.68242 | 0.68242 | 0.68242 | 0.0 | 2.21 Comm | 0.56384 | 0.56384 | 0.56384 | 0.0 | 1.82 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.00 Modify | 0.022555 | 0.022555 | 0.022555 | 0.0 | 0.07 Other | | 1.515 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826174 -491.53807 -491.53807 146.28996 -737.87311 523.1835 653.55948 -491.53807 0 826200 -491.53899 -491.53899 4.6082645 -52.149306 143.08635 -77.112249 -491.53899 0 826300 -491.53908 -491.53908 -3.3934864 -5.6858837 -1.3428348 -3.1517405 -491.53908 0 826400 -491.53908 -491.53908 0.48567462 0.46852741 -0.2825032 1.2709996 -491.53908 0 826500 -491.53908 -491.53908 0.18723609 0.55894128 0.077003904 -0.07423692 -491.53908 0 826600 -491.53908 -491.53908 -0.011388245 -0.014285516 -0.018602216 -0.0012770033 -491.53908 0 826700 -491.53908 -491.53908 -0.00014091911 -0.00058822864 0.0005874093 -0.000421938 -491.53908 0 826800 -491.53908 -491.53908 -2.8799688e-06 -1.5727051e-05 -1.5049122e-05 2.2136266e-05 -491.53908 0 826900 -491.53908 -491.53908 1.4870353e-07 4.2449282e-07 -8.6732485e-07 8.8894261e-07 -491.53908 0 827000 -491.53908 -491.53908 -1.3864897e-08 -2.0581235e-08 1.0492342e-08 -3.1505799e-08 -491.53908 0 827022 -491.53908 -491.53908 -3.403002e-08 -4.338257e-08 2.2310158e-08 -8.101765e-08 -491.53908 0 Loop time of 28.9328 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.538065689 -491.539081499 -491.539081499 Force two-norm initial, final = 0.900686 7.65193e-11 Force max component initial, final = 0.584033 6.41208e-11 Final line search alpha, max atom move = 1 6.41208e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.096 | 26.096 | 26.096 | 0.0 | 90.19 Neigh | 0.78406 | 0.78406 | 0.78406 | 0.0 | 2.71 Comm | 0.6809 | 0.6809 | 0.6809 | 0.0 | 2.35 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.01 Other | | 1.37 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827022 -491.48422 -491.48422 117.30382 -565.13997 389.04102 528.01039 -491.48422 0 827100 -491.48487 -491.48487 3.2229355 9.3003209 2.1063118 -1.7378264 -491.48487 0 827200 -491.48488 -491.48488 -0.37792474 0.54782931 0.0032879509 -1.6848915 -491.48488 0 827300 -491.48488 -491.48488 0.095644521 0.076739001 0.60728248 -0.39708792 -491.48488 0 827400 -491.48488 -491.48488 -0.15925004 -0.1386792 -0.17989984 -0.15917108 -491.48488 0 827500 -491.48488 -491.48488 -0.00088303341 -0.028920284 0.020041875 0.0062293092 -491.48488 0 827600 -491.48488 -491.48488 -6.6420606e-05 -0.00091491743 0.00059146889 0.00012418672 -491.48488 0 827700 -491.48488 -491.48488 1.3379718e-06 -9.1652375e-06 8.915847e-06 4.2633059e-06 -491.48488 0 827800 -491.48488 -491.48488 5.6114895e-07 6.9678226e-08 1.0386357e-06 5.7513287e-07 -491.48488 0 827900 -491.48488 -491.48488 4.349655e-08 3.4211545e-08 2.1144052e-08 7.5134053e-08 -491.48488 0 827950 -491.48488 -491.48488 -1.2953237e-08 -1.4274858e-08 -1.3534491e-08 -1.1050361e-08 -491.48488 0 Loop time of 31.3632 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.4842229 -491.48487817 -491.48487817 Force two-norm initial, final = 0.700067 1.80263e-11 Force max component initial, final = 0.44735 1.13026e-11 Final line search alpha, max atom move = 1 1.13026e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.36 | 28.36 | 28.36 | 0.0 | 90.42 Neigh | 0.49625 | 0.49625 | 0.49625 | 0.0 | 1.58 Comm | 0.60187 | 0.60187 | 0.60187 | 0.0 | 1.92 Output | 0.01541 | 0.01541 | 0.01541 | 0.0 | 0.05 Modify | 0.022569 | 0.022569 | 0.022569 | 0.0 | 0.07 Other | | 1.867 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 827950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827950 -491.44815 -491.44815 80.72727 -365.89868 248.87369 359.2068 -491.44815 0 828000 -491.44844 -491.44844 -9.7764817 -4.4227629 8.0975435 -33.004226 -491.44844 0 828100 -491.44845 -491.44845 -1.0476276 -0.95846833 -2.3116275 0.12721301 -491.44845 0 828200 -491.44845 -491.44845 -0.057743791 -0.056364103 -0.10628499 -0.010582283 -491.44845 0 828265 -491.44845 -491.44845 0.012899748 0.0053117246 0.013319039 0.020068481 -491.44845 0 Loop time of 10.8366 on 1 procs for 315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.448153909 -491.448451692 -491.448451692 Force two-norm initial, final = 0.461408 2.11025e-05 Force max component initial, final = 0.289655 1.58861e-05 Final line search alpha, max atom move = 1 1.58861e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8687 | 9.8687 | 9.8687 | 0.0 | 91.07 Neigh | 0.24906 | 0.24906 | 0.24906 | 0.0 | 2.30 Comm | 0.20112 | 0.20112 | 0.20112 | 0.0 | 1.86 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.01 Other | | 0.5168 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 828265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828265 -491.43293 -491.43293 31.86141 -151.25617 99.933253 146.90715 -491.43293 0 828300 -491.43299 -491.43299 -12.743217 -23.140436 -4.9046079 -10.184608 -491.43299 0 828400 -491.43299 -491.43299 0.91104286 1.3960814 0.61033551 0.72671172 -491.43299 0 828500 -491.43299 -491.43299 0.013202636 -0.74856838 0.12432743 0.66384886 -491.43299 0 828600 -491.43299 -491.43299 -0.2941328 -0.57532665 -0.43839855 0.1313268 -491.43299 0 828700 -491.43299 -491.43299 0.0011429998 -0.00025258513 0.00057949224 0.0031020924 -491.43299 0 828800 -491.43299 -491.43299 4.9420678e-06 9.9689956e-06 2.5784113e-06 2.2787966e-06 -491.43299 0 828900 -491.43299 -491.43299 6.7839421e-08 1.0342501e-07 1.7046292e-07 -7.036967e-08 -491.43299 0 828988 -491.43299 -491.43299 -1.6121656e-08 -2.3717833e-08 2.7718238e-08 -5.2365372e-08 -491.43299 0 Loop time of 24.0731 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.432934679 -491.432993535 -491.432993535 Force two-norm initial, final = 0.189729 5.80482e-11 Force max component initial, final = 0.119744 4.1455e-11 Final line search alpha, max atom move = 1 4.1455e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.339 | 22.339 | 22.339 | 0.0 | 92.79 Neigh | 0.23027 | 0.23027 | 0.23027 | 0.0 | 0.96 Comm | 0.43696 | 0.43696 | 0.43696 | 0.0 | 1.82 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.02214 | 0.02214 | 0.02214 | 0.0 | 0.09 Other | | 1.045 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828988 -491.43975 -491.43975 -12.12735 68.460051 -44.19739 -60.64471 -491.43975 0 829000 -491.43977 -491.43977 -5.1204997 -11.958178 -5.0617514 1.6584297 -491.43977 0 829100 -491.43977 -491.43977 1.6375985 -0.71460428 2.9128858 2.7145139 -491.43977 0 829200 -491.43977 -491.43977 -0.39406506 0.32776092 -1.3240728 -0.18588326 -491.43977 0 829300 -491.43977 -491.43977 -0.055678729 -0.35892547 0.57344726 -0.38155798 -491.43977 0 829400 -491.43977 -491.43977 -0.10076521 -0.08334402 -0.12836692 -0.090584683 -491.43977 0 829500 -491.43977 -491.43977 -0.00034664143 -0.00056749447 -0.00015831227 -0.00031411754 -491.43977 0 829600 -491.43977 -491.43977 -3.2979801e-07 -2.3968026e-06 -1.6521579e-06 3.0595665e-06 -491.43977 0 829700 -491.43977 -491.43977 -5.197438e-07 -6.1460925e-07 -3.3665495e-07 -6.0796722e-07 -491.43977 0 829783 -491.43977 -491.43977 -8.8523033e-09 5.0189264e-09 -3.0505069e-08 -1.0707675e-09 -491.43977 0 Loop time of 26.4595 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.439753464 -491.439771435 -491.439771435 Force two-norm initial, final = 0.0839787 2.9231e-11 Force max component initial, final = 0.0541984 2.41504e-11 Final line search alpha, max atom move = 1 2.41504e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.341 | 24.341 | 24.341 | 0.0 | 92.00 Neigh | 0.18583 | 0.18583 | 0.18583 | 0.0 | 0.70 Comm | 0.39099 | 0.39099 | 0.39099 | 0.0 | 1.48 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0018406 | 0.0018406 | 0.0018406 | 0.0 | 0.01 Other | | 1.539 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 829783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829783 -491.46805 -491.46805 -59.95339 285.11862 -188.69394 -276.28485 -491.46805 0 829800 -491.46821 -491.46821 20.949307 32.310408 11.901725 18.635789 -491.46821 0 829900 -491.46823 -491.46823 0.78554756 -0.53687636 -2.7411276 5.6346466 -491.46823 0 830000 -491.46823 -491.46823 -1.1847021 -1.2349905 -0.20503498 -2.1140808 -491.46823 0 830100 -491.46823 -491.46823 0.14279288 0.45620818 -0.26095582 0.23312629 -491.46823 0 830200 -491.46823 -491.46823 1.0031677e-05 0.0020563397 0.0034355433 -0.0054617879 -491.46823 0 830300 -491.46823 -491.46823 -4.2475597e-05 -0.00031429901 0.00019370465 -6.8324261e-06 -491.46823 0 830366 -491.46823 -491.46823 2.7883316e-06 1.4597293e-06 3.6760169e-06 3.2292484e-06 -491.46823 0 Loop time of 19.5955 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 = -491.468047986 -491.468230878 -491.468230878 Force two-norm initial, final = 0.356079 4.84584e-09 Force max component initial, final = 0.225721 2.91028e-09 Final line search alpha, max atom move = 1 2.91028e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.236 | 18.236 | 18.236 | 0.0 | 93.06 Neigh | 0.24769 | 0.24769 | 0.24769 | 0.0 | 1.26 Comm | 0.34162 | 0.34162 | 0.34162 | 0.0 | 1.74 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.017646 | 0.017646 | 0.017646 | 0.0 | 0.09 Other | | 0.7521 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 830366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830366 -491.51544 -491.51544 -97.26659 490.19723 -330.40384 -451.59316 -491.51544 0 830400 -491.51591 -491.51591 5.0079306 -11.578116 8.1332174 18.46869 -491.51591 0 830500 -491.51594 -491.51594 -4.270042 5.1864431 2.8553963 -20.851965 -491.51594 0 830600 -491.51594 -491.51594 0.68008691 0.41818917 0.84203312 0.78003843 -491.51594 0 830700 -491.51594 -491.51594 0.079834147 0.12691979 -0.15477255 0.26735521 -491.51594 0 830800 -491.51594 -491.51594 0.013460074 0.0020099191 0.022297878 0.016072425 -491.51594 0 830900 -491.51594 -491.51594 -0.00033402501 -0.00039344408 -0.00026740451 -0.00034122643 -491.51594 0 830954 -491.51594 -491.51594 1.5434607e-06 1.8910655e-06 -6.6272919e-06 9.3666085e-06 -491.51594 0 Loop time of 20.0457 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.515441668 -491.515939875 -491.515939875 Force two-norm initial, final = 0.601751 2.24637e-08 Force max component initial, final = 0.388062 7.41546e-09 Final line search alpha, max atom move = 1 7.41546e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 90.56 Neigh | 0.50168 | 0.50168 | 0.50168 | 0.0 | 2.50 Comm | 0.40674 | 0.40674 | 0.40674 | 0.0 | 2.03 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.001348 | 0.001348 | 0.001348 | 0.0 | 0.01 Other | | 0.9829 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 830954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830954 -491.57761 -491.57761 -131.68835 661.36781 -459.63465 -596.79819 -491.57761 0 831000 -491.57843 -491.57843 -16.390067 -42.084215 -1.7926253 -5.2933611 -491.57843 0 831100 -491.57848 -491.57848 0.23157448 0.50746672 1.092333 -0.90507629 -491.57848 0 831200 -491.57848 -491.57848 -0.8421468 -1.6154525 -1.230555 0.319567 -491.57848 0 831300 -491.57848 -491.57848 0.4478109 0.625667 0.28176044 0.43600527 -491.57848 0 831400 -491.57848 -491.57848 -0.054804174 -0.080484804 -0.040067481 -0.043860238 -491.57848 0 831500 -491.57848 -491.57848 -0.0017321456 -0.0039614424 0.00090619882 -0.0021411932 -491.57848 0 831600 -491.57848 -491.57848 -4.558229e-05 -0.00028988539 4.3479762e-05 0.00010965875 -491.57848 0 831700 -491.57848 -491.57848 9.2939857e-05 8.5277556e-05 8.1595836e-05 0.00011194618 -491.57848 0 831800 -491.57848 -491.57848 -4.8907035e-08 -6.2470568e-08 -4.6756381e-08 -3.7494155e-08 -491.57848 0 831804 -491.57848 -491.57848 5.4676629e-09 -3.2398887e-08 -1.1171301e-09 4.9919006e-08 -491.57848 0 Loop time of 28.6891 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.57761357 -491.578479666 -491.578479666 Force two-norm initial, final = 0.809672 4.90409e-11 Force max component initial, final = 0.523538 3.9519e-11 Final line search alpha, max atom move = 1 3.9519e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.058 | 26.058 | 26.058 | 0.0 | 90.83 Neigh | 0.59716 | 0.59716 | 0.59716 | 0.0 | 2.08 Comm | 0.52958 | 0.52958 | 0.52958 | 0.0 | 1.85 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.022282 | 0.022282 | 0.022282 | 0.0 | 0.08 Other | | 1.481 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831804 -491.64815 -491.64815 -144.67097 811.56579 -580.14574 -665.43295 -491.64815 0 831900 -491.64926 -491.64926 -11.84644 -0.55737695 -43.535874 8.5539298 -491.64926 0 832000 -491.64928 -491.64928 3.0356736 1.0629587 5.8683184 2.1757438 -491.64928 0 832100 -491.64928 -491.64928 -0.78837829 -2.6226119 2.7335915 -2.4761144 -491.64928 0 832200 -491.64928 -491.64928 -0.37543248 -0.3019351 -0.3336635 -0.49069883 -491.64928 0 832300 -491.64928 -491.64928 -0.055974854 0.24364676 -0.21106584 -0.20050548 -491.64928 0 832400 -491.64928 -491.64928 -0.016759436 -0.018427917 -0.010607618 -0.021242775 -491.64928 0 832500 -491.64928 -491.64928 -0.0039876469 -0.0068704499 -0.0057931454 0.00070065471 -491.64928 0 832600 -491.64928 -491.64928 -1.6993606e-05 -2.0300143e-05 -1.7752372e-05 -1.2928304e-05 -491.64928 0 832700 -491.64928 -491.64928 1.4719763e-08 -3.3208804e-08 -3.0123145e-09 8.0380407e-08 -491.64928 0 832745 -491.64928 -491.64928 4.2656704e-09 3.4667788e-09 6.2896222e-09 3.0406103e-09 -491.64928 0 Loop time of 31.9638 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.648147237 -491.649279705 -491.649279705 Force two-norm initial, final = 0.966364 1.06455e-11 Force max component initial, final = 0.642386 4.97913e-12 Final line search alpha, max atom move = 1 4.97913e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.092 | 29.092 | 29.092 | 0.0 | 91.01 Neigh | 0.81217 | 0.81217 | 0.81217 | 0.0 | 2.54 Comm | 0.70803 | 0.70803 | 0.70803 | 0.0 | 2.22 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 Modify | 0.022516 | 0.022516 | 0.022516 | 0.0 | 0.07 Other | | 1.329 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832745 -491.71849 -491.71849 -147.05451 913.37832 -687.12027 -667.42158 -491.71849 0 832800 -491.71964 -491.71964 -12.093973 6.442078 -0.27355392 -42.450444 -491.71964 0 832900 -491.71968 -491.71968 0.77620422 0.13336961 -5.4419933 7.6372363 -491.71968 0 833000 -491.71968 -491.71968 0.57761323 3.2445338 -0.59304124 -0.91865291 -491.71968 0 833100 -491.71968 -491.71968 0.58977018 0.76605231 0.14028438 0.86297386 -491.71968 0 833200 -491.71968 -491.71968 0.069683879 -0.091099869 -0.061234582 0.36138609 -491.71968 0 833300 -491.71968 -491.71968 0.00070267217 0.0014052285 0.001868728 -0.00116594 -491.71968 0 833400 -491.71968 -491.71968 8.6420377e-05 0.00026720876 -0.00040044203 0.0003924944 -491.71968 0 833500 -491.71968 -491.71968 3.5814547e-08 2.1260697e-06 -1.8749388e-06 -1.4368728e-07 -491.71968 0 833600 -491.71968 -491.71968 -9.5367345e-09 -2.131085e-08 -5.6503646e-09 -1.6489884e-09 -491.71968 0 833622 -491.71968 -491.71968 -6.0874338e-09 -1.7609665e-09 8.5610872e-09 -2.5062422e-08 -491.71968 0 Loop time of 29.606 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.718492373 -491.719683112 -491.719683112 Force two-norm initial, final = 1.06298 2.41996e-11 Force max component initial, final = 0.722914 1.98381e-11 Final line search alpha, max atom move = 1 1.98381e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.581 | 26.581 | 26.581 | 0.0 | 89.78 Neigh | 0.73993 | 0.73993 | 0.73993 | 0.0 | 2.50 Comm | 0.74278 | 0.74278 | 0.74278 | 0.0 | 2.51 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.022291 | 0.022291 | 0.022291 | 0.0 | 0.08 Other | | 1.52 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833622 -491.77818 -491.77818 -121.11745 963.47646 -770.93203 -555.89677 -491.77818 0 833700 -491.77912 -491.77912 -10.292148 5.8872898 -11.427329 -25.336405 -491.77912 0 833800 -491.77913 -491.77913 0.43150206 1.0550806 -0.87561965 1.1150452 -491.77913 0 833900 -491.77913 -491.77913 -0.46395031 -0.46060547 -1.0462671 0.11502166 -491.77913 0 834000 -491.77913 -491.77913 0.58824837 0.51707242 0.73420047 0.51347221 -491.77913 0 834100 -491.77913 -491.77913 1.4809391e-05 4.4752973e-05 5.1488304e-05 -5.1813103e-05 -491.77913 0 834200 -491.77913 -491.77913 3.1001148e-07 4.3279222e-07 3.5042255e-07 1.4681968e-07 -491.77913 0 834300 -491.77913 -491.77913 3.5889749e-09 1.7060867e-09 -5.8086148e-09 1.4869453e-08 -491.77913 0 834400 -491.77913 -491.77913 -6.0940545e-09 -3.152656e-09 -1.5577113e-08 4.4760553e-10 -491.77913 0 834438 -491.77913 -491.77913 1.3547002e-09 -6.4304192e-09 1.177053e-08 -1.2760103e-09 -491.77913 0 Loop time of 27.7074 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.778180149 -491.779132109 -491.779132109 Force two-norm initial, final = 1.08192 1.29455e-11 Force max component initial, final = 0.762501 9.31751e-12 Final line search alpha, max atom move = 1 9.31751e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.176 | 25.176 | 25.176 | 0.0 | 90.86 Neigh | 0.86523 | 0.86523 | 0.86523 | 0.0 | 3.12 Comm | 0.481 | 0.481 | 0.481 | 0.0 | 1.74 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 0.01 Other | | 1.183 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 834438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834438 -491.81539 -491.81539 -74.344008 953.04628 -828.23039 -347.84792 -491.81539 0 834500 -491.81593 -491.81593 27.564973 32.295297 32.557728 17.841895 -491.81593 0 834600 -491.81594 -491.81594 2.5960154 3.5452151 2.9559993 1.2868317 -491.81594 0 834700 -491.81594 -491.81594 -0.083859023 -0.21754402 -0.72401494 0.68998189 -491.81594 0 834800 -491.81594 -491.81594 0.23246917 0.21395 0.26144652 0.222011 -491.81594 0 834900 -491.81594 -491.81594 -0.15944097 -0.13669754 -0.22662235 -0.11500302 -491.81594 0 835000 -491.81594 -491.81594 -5.1407654e-05 -0.00026561457 0.00065697019 -0.00054557858 -491.81594 0 835100 -491.81594 -491.81594 1.5362873e-05 3.9262262e-05 1.3746586e-05 -6.9202284e-06 -491.81594 0 835200 -491.81594 -491.81594 1.8232085e-07 -3.6562325e-08 1.6901524e-07 4.1450963e-07 -491.81594 0 835300 -491.81594 -491.81594 -2.3553784e-09 -1.9557809e-09 1.3454412e-09 -6.4557957e-09 -491.81594 0 835308 -491.81594 -491.81594 4.6115348e-10 2.0369264e-08 -2.1709673e-09 -1.6814836e-08 -491.81594 0 Loop time of 29.0987 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.815390626 -491.815940362 -491.815940362 Force two-norm initial, final = 1.04094 2.26188e-11 Force max component initial, final = 0.754195 1.61122e-11 Final line search alpha, max atom move = 1 1.61122e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.719 | 26.719 | 26.719 | 0.0 | 91.82 Neigh | 0.40735 | 0.40735 | 0.40735 | 0.0 | 1.40 Comm | 0.55144 | 0.55144 | 0.55144 | 0.0 | 1.90 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.0020154 | 0.0020154 | 0.0020154 | 0.0 | 0.01 Other | | 1.419 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835308 -491.81855 -491.81855 -8.9965916 858.77713 -856.89798 -28.868922 -491.81855 0 835400 -491.81882 -491.81882 -3.6624734 -8.1913078 -5.4982289 2.7021166 -491.81882 0 835500 -491.81882 -491.81882 0.15473211 -1.5874212 1.4240312 0.62758629 -491.81882 0 835600 -491.81882 -491.81882 0.49653985 1.2094023 0.042672356 0.23754489 -491.81882 0 835700 -491.81882 -491.81882 -0.11728175 -0.3203592 -0.036408123 0.004922068 -491.81882 0 835800 -491.81882 -491.81882 -0.004804698 -0.015407815 0.00041399069 0.00057973037 -491.81882 0 835900 -491.81882 -491.81882 -2.7381345e-06 2.056283e-06 -7.4795408e-06 -2.7911458e-06 -491.81882 0 836000 -491.81882 -491.81882 4.3418034e-08 4.2342324e-06 2.4655251e-06 -6.5695034e-06 -491.81882 0 836100 -491.81882 -491.81882 1.1117644e-08 7.1704804e-09 -2.1823411e-09 2.8364792e-08 -491.81882 0 836200 -491.81882 -491.81882 -7.0506526e-09 -2.6763938e-08 1.2322835e-09 4.3796969e-09 -491.81882 0 836216 -491.81882 -491.81882 -1.9336596e-08 -2.1606925e-08 -1.8699581e-08 -1.7703283e-08 -491.81882 0 Loop time of 29.9232 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.818550888 -491.818819629 -491.818819629 Force two-norm initial, final = 0.960738 2.97962e-11 Force max component initial, final = 0.679566 1.70918e-11 Final line search alpha, max atom move = 1 1.70918e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.905 | 27.905 | 27.905 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59204 | 0.59204 | 0.59204 | 0.0 | 1.98 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.08 Other | | 1.403 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836216 -491.77822 -491.77822 84.930277 710.71357 -843.21768 387.29494 -491.77822 0 836300 -491.77878 -491.77878 8.1848602 18.962976 -9.4016227 14.993227 -491.77878 0 836400 -491.77878 -491.77878 -0.74028904 3.0524098 -8.1535973 2.8803204 -491.77878 0 836500 -491.77878 -491.77878 0.12655198 0.25982043 -0.36947557 0.48931107 -491.77878 0 836524 -491.77878 -491.77878 0.0028442559 -0.024446116 0.011377574 0.021601309 -491.77878 0 Loop time of 10.6721 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.778220928 -491.778781704 -491.778781704 Force two-norm initial, final = 0.93157 4.52636e-05 Force max component initial, final = 0.667251 1.934e-05 Final line search alpha, max atom move = 1 1.934e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6784 | 9.6784 | 9.6784 | 0.0 | 90.69 Neigh | 0.36056 | 0.36056 | 0.36056 | 0.0 | 3.38 Comm | 0.23743 | 0.23743 | 0.23743 | 0.0 | 2.22 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.01 Other | | 0.3948 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836524 -491.68942 -491.68942 186.83179 502.90393 -796.37535 853.9668 -491.68942 0 836600 -491.69117 -491.69117 -27.133601 4.2892518 -67.066662 -18.623394 -491.69117 0 836700 -491.69119 -491.69119 -1.5752449 -2.073095 -0.42892148 -2.2237181 -491.69119 0 836800 -491.69119 -491.69119 -0.45536148 -0.74902134 1.866459 -2.4835221 -491.69119 0 836900 -491.69119 -491.69119 0.13543382 -0.057185921 0.37962806 0.083859308 -491.69119 0 836997 -491.69119 -491.69119 -0.030762026 -0.055863733 -0.032566925 -0.0038554193 -491.69119 0 Loop time of 16.0276 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.689419129 -491.691189644 -491.691189644 Force two-norm initial, final = 1.03355 5.32968e-05 Force max component initial, final = 0.675788 4.42044e-05 Final line search alpha, max atom move = 1 4.42044e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.478 | 14.478 | 14.478 | 0.0 | 90.33 Neigh | 0.41023 | 0.41023 | 0.41023 | 0.0 | 2.56 Comm | 0.40064 | 0.40064 | 0.40064 | 0.0 | 2.50 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.01 Other | | 0.7376 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836997 -491.55309 -491.55309 288.35871 255.95127 -724.99187 1334.1167 -491.55309 0 837000 -491.5541 -491.5541 -315.25021 -1630.9106 114.79549 570.36444 -491.5541 0 837100 -491.557 -491.557 0.41133082 -1.5819187 -5.3972333 8.2131445 -491.557 0 837200 -491.557 -491.557 -0.98644054 -0.81042318 -0.96534277 -1.1835557 -491.557 0 837300 -491.557 -491.557 0.10295014 0.048947975 0.14545485 0.11444758 -491.557 0 837400 -491.557 -491.557 -6.5113932e-05 -0.00059877559 0.0015820449 -0.0011786111 -491.557 0 837500 -491.557 -491.557 6.5713101e-05 -0.0001234617 -2.4796622e-05 0.00034539762 -491.557 0 837600 -491.557 -491.557 5.392869e-08 -5.1373634e-07 3.7395078e-07 3.0157162e-07 -491.557 0 837690 -491.557 -491.557 1.6434181e-08 1.5862568e-08 1.5688816e-08 1.7751159e-08 -491.557 0 Loop time of 23.5046 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.55308981 -491.557003652 -491.557003652 Force two-norm initial, final = 1.27202 2.29994e-11 Force max component initial, final = 1.05586 1.40462e-11 Final line search alpha, max atom move = 1 1.40462e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.359 | 21.359 | 21.359 | 0.0 | 90.87 Neigh | 0.56909 | 0.56909 | 0.56909 | 0.0 | 2.42 Comm | 0.51183 | 0.51183 | 0.51183 | 0.0 | 2.18 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.021927 | 0.021927 | 0.021927 | 0.0 | 0.09 Other | | 1.042 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837690 -491.37609 -491.37609 374.15912 -7.0135342 -632.25895 1761.7499 -491.37609 0 837700 -491.38114 -491.38114 112.34708 65.531891 159.97661 111.53273 -491.38114 0 837800 -491.38259 -491.38259 -9.6753031 -18.086369 -3.8434448 -7.0960958 -491.38259 0 837900 -491.38261 -491.38261 0.025626718 2.3247606 -2.8195276 0.57164712 -491.38261 0 838000 -491.38261 -491.38261 -0.35965951 -0.28925784 -0.50849068 -0.28123 -491.38261 0 838100 -491.38261 -491.38261 -0.0065565182 -0.0065732898 -0.0062045426 -0.0068917224 -491.38261 0 838200 -491.38261 -491.38261 -2.9915189e-08 -5.1368409e-08 -1.6937582e-08 -2.1439576e-08 -491.38261 0 838300 -491.38261 -491.38261 -1.5078035e-09 1.7943641e-09 -3.2414676e-09 -3.0763069e-09 -491.38261 0 838363 -491.38261 -491.38261 2.1465204e-09 1.2072848e-09 4.9243143e-09 3.079621e-10 -491.38261 0 Loop time of 23.0723 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.37608801 -491.382609452 -491.382609452 Force two-norm initial, final = 1.55711 4.97791e-12 Force max component initial, final = 1.39453 3.89938e-12 Final line search alpha, max atom move = 1 3.89938e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.753 | 20.753 | 20.753 | 0.0 | 89.95 Neigh | 0.694 | 0.694 | 0.694 | 0.0 | 3.01 Comm | 0.58941 | 0.58941 | 0.58941 | 0.0 | 2.55 Output | 0.020822 | 0.020822 | 0.020822 | 0.0 | 0.09 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.01 Other | | 1.013 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838363 -491.16936 -491.16936 447.27688 -241.74695 -531.14087 2114.7185 -491.16936 0 838400 -491.17784 -491.17784 18.572292 34.435278 -99.948395 121.22999 -491.17784 0 838500 -491.17832 -491.17832 14.233794 2.2439317 -8.293012 48.750464 -491.17832 0 838600 -491.17834 -491.17834 -0.1913934 -4.2755551 5.3491999 -1.6478249 -491.17834 0 838700 -491.17834 -491.17834 0.21667933 0.16256977 1.0877412 -0.60027301 -491.17834 0 838800 -491.17834 -491.17834 0.27884379 0.50558082 0.24760387 0.083346693 -491.17834 0 838900 -491.17834 -491.17834 -0.012472458 -0.069989262 -0.023001591 0.05557348 -491.17834 0 839000 -491.17834 -491.17834 0.010474439 0.008201666 0.022123103 0.0010985477 -491.17834 0 839100 -491.17834 -491.17834 -0.00063944492 -0.001252154 -0.0011565905 0.0004904097 -491.17834 0 839115 -491.17834 -491.17834 0.00076903938 0.00036823963 0.00021522914 0.0017236494 -491.17834 0 Loop time of 25.639 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 = -491.16935915 -491.178342831 -491.178342831 Force two-norm initial, final = 1.82724 1.78263e-06 Force max component initial, final = 1.67428 1.36432e-06 Final line search alpha, max atom move = 1 1.36432e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.218 | 23.218 | 23.218 | 0.0 | 90.56 Neigh | 0.67001 | 0.67001 | 0.67001 | 0.0 | 2.61 Comm | 0.44318 | 0.44318 | 0.44318 | 0.0 | 1.73 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.09 Other | | 1.285 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839115 -490.94571 -490.94571 489.94566 -441.12485 -434.96679 2345.9286 -490.94571 0 839200 -490.95619 -490.95619 88.921102 192.18548 39.068254 35.509567 -490.95619 0 839300 -490.95635 -490.95635 1.3801374 1.8967551 1.078038 1.1656192 -490.95635 0 839400 -490.95636 -490.95636 0.69116511 -2.8965873 3.7688357 1.2012469 -490.95636 0 839500 -490.95636 -490.95636 0.072765023 0.047283557 -0.47554507 0.64655659 -490.95636 0 839600 -490.95636 -490.95636 -0.0019909586 -0.0033070481 0.0092848805 -0.011950708 -490.95636 0 839634 -490.95636 -490.95636 -0.0027180052 0.0077409335 -0.0062270375 -0.0096679116 -490.95636 0 Loop time of 18.0729 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.945711644 -490.956355952 -490.956355952 Force two-norm initial, final = 2.01998 1.29512e-05 Force max component initial, final = 1.85783 7.65449e-06 Final line search alpha, max atom move = 1 7.65449e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.113 | 16.113 | 16.113 | 0.0 | 89.16 Neigh | 0.78817 | 0.78817 | 0.78817 | 0.0 | 4.36 Comm | 0.40703 | 0.40703 | 0.40703 | 0.0 | 2.25 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.01 Other | | 0.7633 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839634 -490.71743 -490.71743 506.98014 -582.22847 -346.41786 2449.5867 -490.71743 0 839700 -490.72845 -490.72845 -27.140934 -27.443964 -86.491591 32.512753 -490.72845 0 839800 -490.72867 -490.72867 0.38942502 -0.93908823 -0.13108357 2.2384469 -490.72867 0 839900 -490.72868 -490.72868 0.41078197 0.84819458 -0.07723627 0.46138759 -490.72868 0 840000 -490.72868 -490.72868 0.00014509909 0.00022818761 6.2055359e-05 0.00014505432 -490.72868 0 840100 -490.72868 -490.72868 -3.7765764e-07 1.4089036e-06 -3.1679361e-06 6.2605953e-07 -490.72868 0 840200 -490.72868 -490.72868 8.996082e-09 -7.1945328e-09 2.6848572e-08 7.334207e-09 -490.72868 0 840287 -490.72868 -490.72868 6.4958945e-09 1.0315665e-10 6.2517322e-09 1.3132795e-08 -490.72868 0 Loop time of 22.5188 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.717432966 -490.728677418 -490.728677418 Force two-norm initial, final = 2.11389 1.16842e-11 Force max component initial, final = 1.9405 1.04011e-11 Final line search alpha, max atom move = 1 1.04011e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.853 | 19.853 | 19.853 | 0.0 | 88.16 Neigh | 1.0081 | 1.0081 | 1.0081 | 0.0 | 4.48 Comm | 0.48743 | 0.48743 | 0.48743 | 0.0 | 2.16 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.10 Other | | 1.148 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840287 -490.4951 -490.4951 498.68675 -666.59177 -272.24921 2434.9012 -490.4951 0 840300 -490.50405 -490.50405 250.50071 149.65552 67.346665 534.49995 -490.50405 0 840400 -490.5059 -490.5059 -2.8846566 -8.0605429 -9.053197 8.4597702 -490.5059 0 840500 -490.50591 -490.50591 1.4836573 0.64605862 1.5990108 2.2059024 -490.50591 0 840600 -490.50591 -490.50591 -0.16585857 0.61933021 -0.085628424 -1.0312775 -490.50591 0 840700 -490.50591 -490.50591 -0.070845683 -0.16819536 -0.10037274 0.056031045 -490.50591 0 840800 -490.50591 -490.50591 0.0012897552 -0.0067325199 0.0083562891 0.0022454964 -490.50591 0 840845 -490.50591 -490.50591 -1.4011502e-05 -0.00031775812 -0.0004003804 0.00067610401 -490.50591 0 Loop time of 19.4599 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.495102478 -490.505907952 -490.505907952 Force two-norm initial, final = 2.10959 6.95822e-07 Force max component initial, final = 1.92949 5.35658e-07 Final line search alpha, max atom move = 1 5.35658e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.046 | 17.046 | 17.046 | 0.0 | 87.60 Neigh | 1.1758 | 1.1758 | 1.1758 | 0.0 | 6.04 Comm | 0.28651 | 0.28651 | 0.28651 | 0.0 | 1.47 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.01 Other | | 0.95 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840845 -490.48811 -490.48811 35.771999 -1.6701957 -74.052896 183.03909 -490.48811 0 840900 -490.48817 -490.48817 2.7956355 3.5744936 2.5012351 2.3111776 -490.48817 0 841000 -490.48817 -490.48817 0.017663238 -0.44216025 0.55783402 -0.062684054 -490.48817 0 841100 -490.48817 -490.48817 -0.00098247461 0.053361161 0.071445956 -0.12775454 -490.48817 0 841200 -490.48817 -490.48817 0.0019582375 0.0020259206 0.0019888562 0.0018599358 -490.48817 0 841247 -490.48817 -490.48817 4.8542121e-05 -0.0003743078 0.00038696217 0.00013297199 -490.48817 0 Loop time of 13.5296 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.48810564 -490.48817156 -490.48817156 Force two-norm initial, final = 0.163888 6.09014e-07 Force max component initial, final = 0.145094 3.06756e-07 Final line search alpha, max atom move = 1 3.06756e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.355 | 12.355 | 12.355 | 0.0 | 91.32 Neigh | 0.2371 | 0.2371 | 0.2371 | 0.0 | 1.75 Comm | 0.24496 | 0.24496 | 0.24496 | 0.0 | 1.81 Output | 0.020547 | 0.020547 | 0.020547 | 0.0 | 0.15 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.01 Other | | 0.6707 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 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 : 841247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841247 -490.26766 -490.26766 475.87694 -692.9174 -221.74517 2342.2934 -490.26766 0 841300 -490.27711 -490.27711 -0.93622097 -25.288653 147.38804 -124.90805 -490.27711 0 841400 -490.27737 -490.27737 2.3969428 2.6984306 2.7506357 1.741762 -490.27737 0 841500 -490.27737 -490.27737 0.29220125 -0.89026116 -1.190889 2.9577539 -490.27737 0 841600 -490.27737 -490.27737 -0.045976842 -1.4855107 2.9761716 -1.6285915 -490.27737 0 841700 -490.27737 -490.27737 0.086562433 -0.73879732 0.19388368 0.80460094 -490.27737 0 841800 -490.27737 -490.27737 0.0032656496 0.0042401409 0.0021962348 0.0033605731 -490.27737 0 841900 -490.27737 -490.27737 2.6260095e-05 -5.4266041e-06 1.9847602e-05 6.4359287e-05 -490.27737 0 842000 -490.27737 -490.27737 -3.5487357e-08 1.2734897e-06 -1.1571093e-06 -2.2284247e-07 -490.27737 0 842100 -490.27737 -490.27737 1.252717e-08 1.3485928e-08 2.1451573e-08 2.64401e-09 -490.27737 0 842188 -490.27737 -490.27737 3.2282487e-09 3.0290939e-09 5.2677656e-09 1.3878865e-09 -490.27737 0 Loop time of 32.0188 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.267658815 -490.277374843 -490.277374843 Force two-norm initial, final = 2.03548 6.88522e-12 Force max component initial, final = 1.85677 4.17696e-12 Final line search alpha, max atom move = 1 4.17696e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.906 | 28.906 | 28.906 | 0.0 | 90.28 Neigh | 0.82428 | 0.82428 | 0.82428 | 0.0 | 2.57 Comm | 0.54938 | 0.54938 | 0.54938 | 0.0 | 1.72 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0021412 | 0.0021412 | 0.0021412 | 0.0 | 0.01 Other | | 1.736 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 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 : 842188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842188 -490.07929 -490.07929 431.82191 -675.63045 -167.53651 2138.6327 -490.07929 0 842200 -490.08566 -490.08566 42.089957 -194.45436 504.82305 -184.09882 -490.08566 0 842300 -490.0872 -490.0872 1.6890208 24.968313 -9.4611119 -10.440139 -490.0872 0 842400 -490.08722 -490.08722 -0.45500923 1.9468592 -2.4622452 -0.84964174 -490.08722 0 842500 -490.08722 -490.08722 -0.57253553 -5.4193646 2.2895987 1.4121593 -490.08722 0 842600 -490.08722 -490.08722 0.2690234 0.4637291 0.20487679 0.13846432 -490.08722 0 842700 -490.08722 -490.08722 0.0024617553 0.0090042638 -0.0020415184 0.00042252048 -490.08722 0 842788 -490.08722 -490.08722 2.1109231e-07 -3.1967691e-05 2.0376554e-05 1.2224413e-05 -490.08722 0 Loop time of 20.9903 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.079293973 -490.087221778 -490.087221778 Force two-norm initial, final = 1.86466 4.36591e-08 Force max component initial, final = 1.69588 2.53624e-08 Final line search alpha, max atom move = 1 2.53624e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.584 | 18.584 | 18.584 | 0.0 | 88.54 Neigh | 1.1873 | 1.1873 | 1.1873 | 0.0 | 5.66 Comm | 0.36588 | 0.36588 | 0.36588 | 0.0 | 1.74 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.01 Other | | 0.8516 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842788 -489.91646 -489.91646 377.17135 -616.57463 -123.87148 1871.9602 -489.91646 0 842800 -489.92128 -489.92128 34.773842 -219.20816 468.49794 -144.96825 -489.92128 0 842900 -489.92243 -489.92243 -9.324473 20.068001 16.087942 -64.129361 -489.92243 0 843000 -489.92244 -489.92244 0.50905402 1.5165409 0.010219888 0.00040132536 -489.92244 0 843100 -489.92244 -489.92244 -0.47207782 -1.1949311 -0.40984437 0.18854204 -489.92244 0 843200 -489.92244 -489.92244 0.0044147275 0.048767681 -0.02376865 -0.011754848 -489.92244 0 843300 -489.92244 -489.92244 -0.00040498343 -0.00048293594 -0.0004267458 -0.00030526856 -489.92244 0 843356 -489.92244 -489.92244 1.5875567e-06 -9.3240768e-06 1.4411078e-05 -3.2433096e-07 -489.92244 0 Loop time of 19.8972 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 = -489.916462793 -489.922437611 -489.922437611 Force two-norm initial, final = 1.63593 8.25291e-08 Force max component initial, final = 1.48486 1.91668e-08 Final line search alpha, max atom move = 1 1.91668e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.888 | 17.888 | 17.888 | 0.0 | 89.90 Neigh | 0.75759 | 0.75759 | 0.75759 | 0.0 | 3.81 Comm | 0.5165 | 0.5165 | 0.5165 | 0.0 | 2.60 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.01 Other | | 0.7333 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 612.224 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843356 -489.78222 -489.78222 311.61689 -528.94338 -90.786942 1554.581 -489.78222 0 843400 -489.78615 -489.78615 -11.21932 33.192967 -45.372476 -21.478452 -489.78615 0 843500 -489.78629 -489.78629 4.6338007 9.9827115 3.1349471 0.78374366 -489.78629 0 843600 -489.7863 -489.7863 1.6819219 5.7694755 -2.2133385 1.4896287 -489.7863 0 843700 -489.7863 -489.7863 1.1148191 0.45021824 0.4362683 2.4579709 -489.7863 0 843800 -489.7863 -489.7863 0.16058205 0.29935192 0.13733595 0.045058285 -489.7863 0 843900 -489.7863 -489.7863 -0.0030590601 -0.0056657258 -0.017639683 0.014128228 -489.7863 0 844000 -489.7863 -489.7863 0.0003452897 0.00083060009 0.0019273674 -0.0017220984 -489.7863 0 844100 -489.7863 -489.7863 0.00036741225 0.00065039931 0.00018949518 0.00026234228 -489.7863 0 844200 -489.7863 -489.7863 -4.1004819e-09 2.2172619e-08 -2.2377617e-08 -1.2096448e-08 -489.7863 0 844231 -489.7863 -489.7863 1.8528922e-08 5.6407537e-08 2.3350921e-08 -2.417169e-08 -489.7863 0 Loop time of 29.726 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.78221521 -489.786301073 -489.786301073 Force two-norm initial, final = 1.3617 5.25701e-11 Force max component initial, final = 1.23345 4.4772e-11 Final line search alpha, max atom move = 1 4.4772e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.115 | 27.115 | 27.115 | 0.0 | 91.22 Neigh | 0.69343 | 0.69343 | 0.69343 | 0.0 | 2.33 Comm | 0.58964 | 0.58964 | 0.58964 | 0.0 | 1.98 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.002013 | 0.002013 | 0.002013 | 0.0 | 0.01 Other | | 1.325 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71014 ave 71014 max 71014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71014 Ave neighs/atom = 612.19 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 : 844231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844231 -489.67861 -489.67861 244.54546 -415.03856 -61.2481 1209.923 -489.67861 0 844300 -489.68104 -489.68104 52.851863 62.299373 9.7048112 86.551406 -489.68104 0 844400 -489.68107 -489.68107 0.56224777 -0.82113722 2.5809645 -0.073083924 -489.68107 0 844500 -489.68107 -489.68107 -0.0096729537 0.16021275 -1.540129 1.3508974 -489.68107 0 844600 -489.68107 -489.68107 0.0073857144 -0.014754468 0.028871216 0.008040395 -489.68107 0 844696 -489.68107 -489.68107 0.00042574366 -0.00048808726 0.0014592278 0.00030609039 -489.68107 0 Loop time of 15.8882 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.678614469 -489.681069551 -489.681069551 Force two-norm initial, final = 1.05979 2.09095e-06 Force max component initial, final = 0.960208 1.15822e-06 Final line search alpha, max atom move = 1 1.15822e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.606 | 14.606 | 14.606 | 0.0 | 91.93 Neigh | 0.39715 | 0.39715 | 0.39715 | 0.0 | 2.50 Comm | 0.33544 | 0.33544 | 0.33544 | 0.0 | 2.11 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.01 Other | | 0.5483 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 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 : 844696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844696 -489.60699 -489.60699 169.45459 -291.61639 -40.572173 840.55234 -489.60699 0 844700 -489.60777 -489.60777 183.11587 368.89445 -26.047223 206.50038 -489.60777 0 844800 -489.60817 -489.60817 6.813729 1.8341086 11.165542 7.4415365 -489.60817 0 844900 -489.60818 -489.60818 1.0123416 0.16607599 1.8426813 1.0282675 -489.60818 0 845000 -489.60818 -489.60818 -1.2866953 -2.5264258 -0.49303225 -0.84062788 -489.60818 0 845100 -489.60818 -489.60818 -0.022456099 -0.13569422 0.068496722 -0.00017079993 -489.60818 0 845146 -489.60818 -489.60818 0.00025884505 0.00025018544 -0.0083760236 0.0089023733 -489.60818 0 Loop time of 15.6709 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.606988321 -489.608175919 -489.608175919 Force two-norm initial, final = 0.73693 3.15344e-05 Force max component initial, final = 0.667193 7.06603e-06 Final line search alpha, max atom move = 1 7.06603e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.849 | 13.849 | 13.849 | 0.0 | 88.37 Neigh | 0.64221 | 0.64221 | 0.64221 | 0.0 | 4.10 Comm | 0.37299 | 0.37299 | 0.37299 | 0.0 | 2.38 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.01 Other | | 0.8058 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70930 ave 70930 max 70930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70930 Ave neighs/atom = 611.466 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845146 -489.56814 -489.56814 93.314972 -157.84738 -20.39047 458.18277 -489.56814 0 845200 -489.56849 -489.56849 -3.3492976 2.3856068 -7.3306186 -5.1028811 -489.56849 0 845300 -489.5685 -489.5685 3.6335132 4.0139915 1.0460944 5.8404536 -489.5685 0 845400 -489.56851 -489.56851 0.90052215 1.0397975 -0.22130823 1.8830771 -489.56851 0 845500 -489.56851 -489.56851 -0.005707424 -0.0074520766 -0.0043539683 -0.0053162272 -489.56851 0 845600 -489.56851 -489.56851 -4.1860497e-05 -7.8050722e-05 -1.972615e-06 -4.5558155e-05 -489.56851 0 845700 -489.56851 -489.56851 1.6145228e-07 -1.6009787e-09 6.3283021e-08 4.2267481e-07 -489.56851 0 845779 -489.56851 -489.56851 -1.140669e-09 1.061408e-09 2.9600054e-09 -7.4434205e-09 -489.56851 0 Loop time of 21.3119 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 = -489.568137834 -489.568505156 -489.568505156 Force two-norm initial, final = 0.401832 2.22345e-11 Force max component initial, final = 0.363732 5.9089e-12 Final line search alpha, max atom move = 1 5.9089e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.439 | 19.439 | 19.439 | 0.0 | 91.21 Neigh | 0.3464 | 0.3464 | 0.3464 | 0.0 | 1.63 Comm | 0.50279 | 0.50279 | 0.50279 | 0.0 | 2.36 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.021793 | 0.021793 | 0.021793 | 0.0 | 0.10 Other | | 1.002 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70962 ave 70962 max 70962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70962 Ave neighs/atom = 611.741 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845779 -489.56244 -489.56244 13.806469 -23.389711 -4.1217809 68.930897 -489.56244 0 845800 -489.56246 -489.56246 -2.0661644 -1.2078715 -2.130128 -2.8604938 -489.56246 0 845900 -489.56247 -489.56247 -0.44887601 -0.49828328 0.43659206 -1.2849368 -489.56247 0 846000 -489.56247 -489.56247 -0.44395007 -0.33728076 -0.095679888 -0.89888955 -489.56247 0 846100 -489.56247 -489.56247 -0.15939045 -0.40565839 -0.43791017 0.36539723 -489.56247 0 846200 -489.56247 -489.56247 -0.077426868 -0.10406062 -0.055297729 -0.072922255 -489.56247 0 846300 -489.56247 -489.56247 0.00051933552 0.00095437168 0.00010065767 0.00050297723 -489.56247 0 846400 -489.56247 -489.56247 3.5221554e-07 -6.7151032e-06 6.5147932e-06 1.2569566e-06 -489.56247 0 846500 -489.56247 -489.56247 1.4979945e-08 4.2507432e-08 -1.204726e-08 1.4479663e-08 -489.56247 0 846516 -489.56247 -489.56247 1.2586379e-08 6.8936707e-09 2.329337e-08 7.5720955e-09 -489.56247 0 Loop time of 24.4337 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 = energy tolerance Energy initial, next-to-last, final = -489.562439206 -489.562467752 -489.562467752 Force two-norm initial, final = 0.0659652 2.06208e-11 Force max component initial, final = 0.0547253 1.84931e-11 Final line search alpha, max atom move = 1 1.84931e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.455 | 22.455 | 22.455 | 0.0 | 91.90 Neigh | 0.068579 | 0.068579 | 0.068579 | 0.0 | 0.28 Comm | 0.6041 | 0.6041 | 0.6041 | 0.0 | 2.47 Output | 0.020892 | 0.020892 | 0.020892 | 0.0 | 0.09 Modify | 0.018059 | 0.018059 | 0.018059 | 0.0 | 0.07 Other | | 1.267 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846516 -489.58995 -489.58995 -62.097268 112.96257 12.696171 -311.95054 -489.58995 0 846600 -489.59013 -489.59013 5.7956076 14.36351 -7.8878548 10.911167 -489.59013 0 846700 -489.59014 -489.59014 0.49912054 -0.53089694 1.2664888 0.76176975 -489.59014 0 846800 -489.59014 -489.59014 0.58808158 1.8533036 -1.0176622 0.92860335 -489.59014 0 846900 -489.59014 -489.59014 -0.12809183 -0.14285915 -0.18824007 -0.053176278 -489.59014 0 847000 -489.59014 -489.59014 0.00070272195 0.00071146058 0.0006555046 0.00074120065 -489.59014 0 847100 -489.59014 -489.59014 4.3749683e-05 2.250475e-05 3.5056027e-05 7.3688272e-05 -489.59014 0 847200 -489.59014 -489.59014 -2.7452998e-07 -7.7004541e-07 -2.078059e-07 1.5426138e-07 -489.59014 0 847300 -489.59014 -489.59014 1.3873609e-08 2.0678859e-08 9.592365e-09 1.1349603e-08 -489.59014 0 847390 -489.59014 -489.59014 1.7247712e-09 -1.7792024e-09 1.1715029e-08 -4.7615125e-09 -489.59014 0 Loop time of 29.4957 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.589951874 -489.590137145 -489.590137145 Force two-norm initial, final = 0.275765 1.37623e-11 Force max component initial, final = 0.247665 9.30051e-12 Final line search alpha, max atom move = 1 9.30051e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.179 | 27.179 | 27.179 | 0.0 | 92.14 Neigh | 0.4792 | 0.4792 | 0.4792 | 0.0 | 1.62 Comm | 0.55403 | 0.55403 | 0.55403 | 0.0 | 1.88 Output | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.07 Modify | 0.0019889 | 0.0019889 | 0.0019889 | 0.0 | 0.01 Other | | 1.261 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70970 ave 70970 max 70970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70970 Ave neighs/atom = 611.81 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847390 -489.6504 -489.6504 -139.52026 241.17701 29.146567 -688.88435 -489.6504 0 847400 -489.651 -489.651 63.846708 206.24201 -162.18703 147.48514 -489.651 0 847500 -489.65122 -489.65122 4.3775132 5.4297689 7.9401116 -0.2373408 -489.65122 0 847600 -489.65122 -489.65122 -1.2605738 -0.50231387 -1.6152859 -1.6641215 -489.65122 0 847700 -489.65122 -489.65122 0.80978477 1.1686349 0.6571696 0.60354981 -489.65122 0 847800 -489.65122 -489.65122 -0.00012435101 -0.12772197 0.21564121 -0.088292295 -489.65122 0 847900 -489.65122 -489.65122 -0.011703227 0.0004742567 -0.022187732 -0.013396205 -489.65122 0 848000 -489.65122 -489.65122 -4.9959372e-05 0.00030840374 0.0004741795 -0.00093246136 -489.65122 0 848023 -489.65122 -489.65122 0.00029479331 6.574228e-05 0.00056807906 0.00025055859 -489.65122 0 Loop time of 21.6282 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 = -489.650397274 -489.651224455 -489.651224455 Force two-norm initial, final = 0.604302 5.00618e-07 Force max component initial, final = 0.546895 4.50953e-07 Final line search alpha, max atom move = 1 4.50953e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.727 | 19.727 | 19.727 | 0.0 | 91.21 Neigh | 0.58263 | 0.58263 | 0.58263 | 0.0 | 2.69 Comm | 0.36393 | 0.36393 | 0.36393 | 0.0 | 1.68 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0015056 | 0.0015056 | 0.0015056 | 0.0 | 0.01 Other | | 0.9533 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848023 -489.74311 -489.74311 -208.83094 363.64565 49.569712 -1039.7082 -489.74311 0 848100 -489.74493 -489.74493 -36.718748 -13.082709 -82.529626 -14.543909 -489.74493 0 848200 -489.745 -489.745 8.9504035 -0.35113902 14.770193 12.432157 -489.745 0 848300 -489.74501 -489.74501 0.49145447 4.0357563 -1.334339 -1.2270538 -489.74501 0 848400 -489.74501 -489.74501 -0.75320888 1.8733346 -1.4794253 -2.653536 -489.74501 0 848500 -489.74501 -489.74501 0.007860486 0.099846837 -0.057075729 -0.01918965 -489.74501 0 848600 -489.74501 -489.74501 0.0026517998 0.0023016 0.0049582919 0.0006955075 -489.74501 0 848700 -489.74501 -489.74501 2.6246951e-05 -1.4642414e-05 3.3072105e-05 6.0311162e-05 -489.74501 0 848800 -489.74501 -489.74501 -2.5715721e-07 9.4208277e-08 -1.0176891e-06 1.5200921e-07 -489.74501 0 848900 -489.74501 -489.74501 -4.4507039e-08 -3.4416011e-08 -9.5101207e-08 -4.0038976e-09 -489.74501 0 849000 -489.74501 -489.74501 -2.3352949e-09 -1.3718148e-08 -7.1646556e-09 1.3876919e-08 -489.74501 0 849033 -489.74501 -489.74501 -2.1282101e-09 -1.8686772e-09 4.8249261e-09 -9.3408794e-09 -489.74501 0 Loop time of 34.3841 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.743105242 -489.745006368 -489.745006368 Force two-norm initial, final = 0.912176 1.08486e-11 Force max component initial, final = 0.825318 7.41516e-12 Final line search alpha, max atom move = 1 7.41516e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.387 | 31.387 | 31.387 | 0.0 | 91.28 Neigh | 0.8853 | 0.8853 | 0.8853 | 0.0 | 2.57 Comm | 0.87456 | 0.87456 | 0.87456 | 0.0 | 2.54 Output | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.00 Modify | 0.002378 | 0.002378 | 0.002378 | 0.0 | 0.01 Other | | 1.234 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70986 ave 70986 max 70986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70986 Ave neighs/atom = 611.948 Neighbor list builds = 84 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849033 -489.86695 -489.86695 -275.86288 467.59388 73.728635 -1368.9112 -489.86695 0 849100 -489.87014 -489.87014 27.483774 15.155289 93.574049 -26.278016 -489.87014 0 849200 -489.87029 -489.87029 3.2592253 11.954646 0.061946133 -2.2389163 -489.87029 0 849300 -489.8703 -489.8703 1.1090217 1.2071065 1.3743604 0.74559818 -489.8703 0 849400 -489.8703 -489.8703 0.010065656 0.047029502 -0.05105336 0.034220827 -489.8703 0 849500 -489.8703 -489.8703 -5.535107e-05 -0.0012658998 0.0009740028 0.00012584379 -489.8703 0 849600 -489.8703 -489.8703 3.8442027e-06 7.9554363e-06 -2.6146225e-06 6.1917944e-06 -489.8703 0 849700 -489.8703 -489.8703 1.1639624e-08 4.9054647e-08 -1.8000914e-08 3.865138e-09 -489.8703 0 849707 -489.8703 -489.8703 2.1536313e-07 1.7101839e-07 1.5408595e-07 3.2098505e-07 -489.8703 0 Loop time of 23.3294 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.866951456 -489.870296259 -489.870296259 Force two-norm initial, final = 1.19865 3.14733e-10 Force max component initial, final = 1.08646 2.54775e-10 Final line search alpha, max atom move = 1 2.54775e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.747 | 20.747 | 20.747 | 0.0 | 88.93 Neigh | 0.99434 | 0.99434 | 0.99434 | 0.0 | 4.26 Comm | 0.54638 | 0.54638 | 0.54638 | 0.0 | 2.34 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.01 Other | | 1.039 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849707 -490.02009 -490.02009 -338.22888 551.14494 101.47409 -1667.3057 -490.02009 0 849800 -490.02505 -490.02505 -14.937029 -54.987454 39.519664 -29.343296 -490.02505 0 849900 -490.02514 -490.02514 0.080841182 0.4672735 1.6911852 -1.9159352 -490.02514 0 850000 -490.02514 -490.02514 1.3354256 4.2292578 0.4322752 -0.65525602 -490.02514 0 850100 -490.02514 -490.02514 -1.1094383 -1.1149672 -0.73833698 -1.4750106 -490.02514 0 850200 -490.02514 -490.02514 0.00028847224 0.0034043684 -0.0033142299 0.00077527821 -490.02514 0 850300 -490.02514 -490.02514 9.5231891e-05 -0.0022346095 0.00035851428 0.0021617909 -490.02514 0 850359 -490.02514 -490.02514 -1.969797e-06 -1.1133344e-05 5.1811108e-07 4.705842e-06 -490.02514 0 Loop time of 22.8703 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.020087005 -490.025144572 -490.025144572 Force two-norm initial, final = 1.45622 3.13587e-08 Force max component initial, final = 1.32301 8.83058e-09 Final line search alpha, max atom move = 1 8.83058e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.069 | 20.069 | 20.069 | 0.0 | 87.75 Neigh | 1.0967 | 1.0967 | 1.0967 | 0.0 | 4.80 Comm | 0.48139 | 0.48139 | 0.48139 | 0.0 | 2.10 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.10 Other | | 1.201 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850359 -490.19983 -490.19983 -391.49367 610.20818 138.67168 -1923.3609 -490.19983 0 850400 -490.20614 -490.20614 185.5378 41.121961 394.0846 121.40685 -490.20614 0 850500 -490.20671 -490.20671 -2.5059177 2.5841326 8.6351422 -18.737028 -490.20671 0 850600 -490.20672 -490.20672 0.56964105 0.21135705 1.8546731 -0.35710704 -490.20672 0 850700 -490.20672 -490.20672 1.0381902 1.9698023 1.9226318 -0.7778634 -490.20672 0 850800 -490.20672 -490.20672 0.013587667 0.00094750133 0.01597793 0.023837569 -490.20672 0 850900 -490.20672 -490.20672 3.0277106e-05 0.00022462212 8.2130148e-05 -0.00021592095 -490.20672 0 851000 -490.20672 -490.20672 3.4818948e-06 -2.7674181e-05 -8.4057273e-06 4.6525592e-05 -490.20672 0 851100 -490.20672 -490.20672 -4.2489068e-08 -6.987922e-07 -1.0232271e-06 1.5945521e-06 -490.20672 0 851197 -490.20672 -490.20672 4.2897006e-09 8.4750028e-09 -3.3629166e-09 7.7570156e-09 -490.20672 0 Loop time of 28.7906 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.199832352 -490.206721956 -490.206721956 Force two-norm initial, final = 1.67535 1.05547e-11 Force max component initial, final = 1.52579 6.71987e-12 Final line search alpha, max atom move = 1 6.71987e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.766 | 25.766 | 25.766 | 0.0 | 89.49 Neigh | 0.9639 | 0.9639 | 0.9639 | 0.0 | 3.35 Comm | 0.64515 | 0.64515 | 0.64515 | 0.0 | 2.24 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.001946 | 0.001946 | 0.001946 | 0.0 | 0.01 Other | | 1.413 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 Neighbor list builds = 86 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851197 -490.40227 -490.40227 -435.17615 633.47771 181.99887 -2121.005 -490.40227 0 851200 -490.406 -490.406 -501.14598 -2599.5827 839.93555 256.20924 -490.406 0 851300 -490.41084 -490.41084 -6.5118895 -17.640319 -11.481674 9.5863247 -490.41084 0 851400 -490.41089 -490.41089 -1.8434646 -2.40443 5.0331932 -8.1591569 -490.41089 0 851500 -490.41089 -490.41089 1.2161404 5.847999 -0.7111361 -1.4884418 -490.41089 0 851600 -490.41089 -490.41089 0.013025243 -0.040839345 0.9552919 -0.87537683 -490.41089 0 851700 -490.41089 -490.41089 0.048256403 0.013847462 0.073245861 0.057675885 -490.41089 0 851800 -490.41089 -490.41089 0.0061699596 -0.0016891492 0.016834357 0.0033646715 -490.41089 0 851900 -490.41089 -490.41089 0.00019610205 -0.0005234197 0.0010409617 7.0764118e-05 -490.41089 0 852000 -490.41089 -490.41089 -8.9372557e-09 1.6840548e-09 -1.5279708e-08 -1.3216114e-08 -490.41089 0 852060 -490.41089 -490.41089 -2.8899991e-08 -4.327183e-08 -1.5416814e-08 -2.8011328e-08 -490.41089 0 Loop time of 29.8574 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.402268674 -490.410892943 -490.410892943 Force two-norm initial, final = 1.84137 4.69296e-11 Force max component initial, final = 1.68208 3.42984e-11 Final line search alpha, max atom move = 1 3.42984e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.906 | 26.906 | 26.906 | 0.0 | 90.12 Neigh | 1.0934 | 1.0934 | 1.0934 | 0.0 | 3.66 Comm | 0.5633 | 0.5633 | 0.5633 | 0.0 | 1.89 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0019534 | 0.0019534 | 0.0019534 | 0.0 | 0.01 Other | | 1.292 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852060 -490.62187 -490.62187 -460.98552 623.21517 240.08407 -2246.2558 -490.62187 0 852100 -490.63129 -490.63129 -26.843845 -150.52981 -114.08065 184.07892 -490.63129 0 852200 -490.63185 -490.63185 1.0351304 -3.0703803 9.2000427 -3.024271 -490.63185 0 852300 -490.63186 -490.63186 3.1490847 1.7663692 2.4728699 5.2080149 -490.63186 0 852400 -490.63187 -490.63187 1.0391847 1.3634619 -0.34757862 2.1016709 -490.63187 0 852500 -490.63187 -490.63187 0.53449638 0.69439875 0.54114443 0.36794597 -490.63187 0 852600 -490.63187 -490.63187 0.024403149 0.17578404 -0.14835804 0.045783452 -490.63187 0 852700 -490.63187 -490.63187 -0.0098519813 0.00074530958 -0.03761059 0.007309336 -490.63187 0 852800 -490.63187 -490.63187 -4.1184272e-05 0.00012765064 0.00014897715 -0.0004001806 -490.63187 0 852900 -490.63187 -490.63187 6.3879728e-09 5.4387437e-08 -7.5129618e-08 3.99061e-08 -490.63187 0 852937 -490.63187 -490.63187 9.0398694e-09 -1.1514027e-08 -4.4730707e-09 4.3106706e-08 -490.63187 0 Loop time of 30.1691 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.621871167 -490.631865734 -490.631865734 Force two-norm initial, final = 1.94488 3.59039e-11 Force max component initial, final = 1.78083 3.41815e-11 Final line search alpha, max atom move = 1 3.41815e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.994 | 26.994 | 26.994 | 0.0 | 89.47 Neigh | 0.97954 | 0.97954 | 0.97954 | 0.0 | 3.25 Comm | 0.50228 | 0.50228 | 0.50228 | 0.0 | 1.66 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.0020633 | 0.0020633 | 0.0020633 | 0.0 | 0.01 Other | | 1.691 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852937 -490.85109 -490.85109 -472.6295 571.31658 307.37728 -2296.5824 -490.85109 0 853000 -490.86155 -490.86155 -70.083232 135.40828 -245.18106 -100.47692 -490.86155 0 853100 -490.86182 -490.86182 2.2484657 5.116622 -11.579321 13.208096 -490.86182 0 853200 -490.86183 -490.86183 1.591633 2.6235992 1.1950738 0.95622599 -490.86183 0 853300 -490.86183 -490.86183 0.35048137 0.72596865 -0.13321186 0.45868734 -490.86183 0 853400 -490.86183 -490.86183 -0.13584132 0.34977092 -1.514117 0.7568221 -490.86183 0 853500 -490.86183 -490.86183 0.23108395 0.34596936 -0.01189723 0.3591797 -490.86183 0 853600 -490.86183 -490.86183 0.0017326457 0.016129216 -0.037166687 0.026235408 -490.86183 0 853700 -490.86183 -490.86183 -0.02923635 -0.0064004416 -0.050422537 -0.030886071 -490.86183 0 853800 -490.86183 -490.86183 -4.0389575e-05 0.00014748826 -0.00015002685 -0.00011863014 -490.86183 0 853900 -490.86183 -490.86183 4.9762822e-08 3.9028489e-07 2.860916e-07 -5.2708803e-07 -490.86183 0 853962 -490.86183 -490.86183 -1.5001143e-08 -3.8983201e-08 -1.7547428e-09 -4.2654862e-09 -490.86183 0 Loop time of 35.1723 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 = -490.851085743 -490.861827214 -490.861827214 Force two-norm initial, final = 1.98236 3.44845e-11 Force max component initial, final = 1.82012 3.08779e-11 Final line search alpha, max atom move = 1 3.08779e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.892 | 31.892 | 31.892 | 0.0 | 90.67 Neigh | 0.95585 | 0.95585 | 0.95585 | 0.0 | 2.72 Comm | 0.55551 | 0.55551 | 0.55551 | 0.0 | 1.58 Output | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.00 Modify | 0.0023894 | 0.0023894 | 0.0023894 | 0.0 | 0.01 Other | | 1.766 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853962 -491.08032 -491.08032 -467.41888 461.62158 386.15251 -2250.0307 -491.08032 0 854000 -491.09031 -491.09031 47.456607 59.901098 31.469554 50.999168 -491.09031 0 854100 -491.09094 -491.09094 1.862972 4.6660327 -0.46896378 1.3918472 -491.09094 0 854200 -491.09094 -491.09094 0.87065173 1.8627283 0.65022948 0.098997404 -491.09094 0 854300 -491.09094 -491.09094 -0.48494983 -1.0676278 -0.90887053 0.52164882 -491.09094 0 854400 -491.09094 -491.09094 0.0043252352 0.015074507 -0.019077474 0.016978672 -491.09094 0 854500 -491.09094 -491.09094 0.0040197513 0.0050116169 -0.00059122177 0.0076388588 -491.09094 0 854600 -491.09094 -491.09094 0.00030195976 0.00064531736 0.00025845354 2.1083727e-06 -491.09094 0 854700 -491.09094 -491.09094 2.0252427e-06 -2.391914e-06 -6.652837e-06 1.5120479e-05 -491.09094 0 854800 -491.09094 -491.09094 5.5240464e-09 1.0014949e-09 6.2283597e-09 9.3422846e-09 -491.09094 0 854900 -491.09094 -491.09094 -8.4200577e-09 -4.8685599e-09 -1.2567969e-08 -7.8236444e-09 -491.09094 0 854917 -491.09094 -491.09094 -1.9799773e-09 -1.7430267e-09 -1.4135998e-09 -2.7833055e-09 -491.09094 0 Loop time of 32.6112 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 = -491.080319028 -491.090942359 -491.090942359 Force two-norm initial, final = 1.9367 4.30257e-12 Force max component initial, final = 1.78264 2.20567e-12 Final line search alpha, max atom move = 1 2.20567e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.345 | 29.345 | 29.345 | 0.0 | 89.98 Neigh | 1.0637 | 1.0637 | 1.0637 | 0.0 | 3.26 Comm | 0.55788 | 0.55788 | 0.55788 | 0.0 | 1.71 Output | 0.020877 | 0.020877 | 0.020877 | 0.0 | 0.06 Modify | 0.022564 | 0.022564 | 0.022564 | 0.0 | 0.07 Other | | 1.601 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854917 -491.29816 -491.29816 -440.32662 295.33425 477.68391 -2093.998 -491.29816 0 855000 -491.30759 -491.30759 -26.273336 -28.146917 -24.156874 -26.516216 -491.30759 0 855100 -491.30766 -491.30766 2.9068324 3.8498927 -0.48235324 5.3529579 -491.30766 0 855200 -491.30766 -491.30766 -0.33383587 -0.06685483 -0.32137736 -0.61327543 -491.30766 0 855300 -491.30766 -491.30766 -0.027034731 -0.058009244 -0.021458364 -0.0016365838 -491.30766 0 855400 -491.30766 -491.30766 -0.0062329554 -0.0097550639 -0.0045883249 -0.0043554776 -491.30766 0 855416 -491.30766 -491.30766 -4.3532382e-05 0.00076064222 0.00010322421 -0.00099446358 -491.30766 0 Loop time of 17.6148 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 = energy tolerance Energy initial, next-to-last, final = -491.298161523 -491.307664381 -491.307664381 Force two-norm initial, final = 1.80426 1.10703e-06 Force max component initial, final = 1.65849 7.87836e-07 Final line search alpha, max atom move = 1 7.87836e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.64 | 15.64 | 15.64 | 0.0 | 88.79 Neigh | 0.95551 | 0.95551 | 0.95551 | 0.0 | 5.42 Comm | 0.27606 | 0.27606 | 0.27606 | 0.0 | 1.57 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.017437 | 0.017437 | 0.017437 | 0.0 | 0.10 Other | | 0.7253 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9223 ave 9223 max 9223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855416 -491.49218 -491.49218 -388.85368 88.365426 575.58105 -1830.5075 -491.49218 0 855500 -491.49958 -491.49958 -7.6295582 -31.545059 3.4338821 5.222502 -491.49958 0 855600 -491.49966 -491.49966 2.7930509 -2.8515457 6.7647879 4.4659104 -491.49966 0 855700 -491.49966 -491.49966 -0.13857398 -0.81100402 -0.29948802 0.69477009 -491.49966 0 855800 -491.49966 -491.49966 -0.015785777 -0.31500121 0.065767301 0.20187658 -491.49966 0 855900 -491.49966 -491.49966 -0.0053812517 -0.0055631248 -0.0044000487 -0.0061805815 -491.49966 0 856000 -491.49966 -491.49966 -9.5159842e-05 -0.00010726539 -8.6384595e-05 -9.1829545e-05 -491.49966 0 856100 -491.49966 -491.49966 6.8233317e-08 -1.9700516e-05 1.115728e-05 8.7479363e-06 -491.49966 0 856182 -491.49966 -491.49966 -9.6210968e-09 -2.0874178e-08 -2.1027755e-08 1.3038643e-08 -491.49966 0 Loop time of 26.2279 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.492180277 -491.499660241 -491.499660241 Force two-norm initial, final = 1.59804 3.11971e-11 Force max component initial, final = 1.44939 1.66432e-11 Final line search alpha, max atom move = 1 1.66432e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.854 | 23.854 | 23.854 | 0.0 | 90.95 Neigh | 0.64838 | 0.64838 | 0.64838 | 0.0 | 2.47 Comm | 0.30004 | 0.30004 | 0.30004 | 0.0 | 1.14 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 0.01 Other | | 1.423 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856182 -491.65053 -491.65053 -316.22933 -151.99051 678.07099 -1474.7685 -491.65053 0 856200 -491.65448 -491.65448 162.10703 231.79459 174.43391 80.092573 -491.65448 0 856300 -491.65552 -491.65552 5.9203106 4.248739 7.7559811 5.7562118 -491.65552 0 856400 -491.65553 -491.65553 -0.29214018 2.1498543 -0.46458879 -2.5616861 -491.65553 0 856500 -491.65553 -491.65553 -0.12955479 -0.93379135 0.52751253 0.017614448 -491.65553 0 856600 -491.65553 -491.65553 -0.012996776 0.0092038402 0.0024457317 -0.050639901 -491.65553 0 856700 -491.65553 -491.65553 0.00021915783 -0.00013759272 -0.00016938013 0.00096444633 -491.65553 0 856800 -491.65553 -491.65553 -1.213311e-06 -1.018497e-06 1.8554547e-06 -4.4768906e-06 -491.65553 0 856900 -491.65553 -491.65553 7.3213931e-08 5.5618392e-08 1.824017e-07 -1.8378299e-08 -491.65553 0 856983 -491.65553 -491.65553 1.1350405e-08 8.9674664e-08 7.5976486e-08 -1.3159993e-07 -491.65553 0 Loop time of 27.4409 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 = -491.65052515 -491.655526727 -491.655526727 Force two-norm initial, final = 1.35083 1.40609e-10 Force max component initial, final = 1.16744 1.04197e-10 Final line search alpha, max atom move = 1 1.04197e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.77 | 24.77 | 24.77 | 0.0 | 90.27 Neigh | 0.77994 | 0.77994 | 0.77994 | 0.0 | 2.84 Comm | 0.64644 | 0.64644 | 0.64644 | 0.0 | 2.36 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0018628 | 0.0018628 | 0.0018628 | 0.0 | 0.01 Other | | 1.242 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856983 -491.76428 -491.76428 -231.06665 -406.91466 768.59893 -1054.8842 -491.76428 0 857000 -491.76646 -491.76646 30.883201 255.34425 157.46641 -320.16105 -491.76646 0 857100 -491.76693 -491.76693 -51.544898 -70.017681 -12.409198 -72.207815 -491.76693 0 857200 -491.76695 -491.76695 -0.070228859 -0.80564535 0.26434892 0.33060986 -491.76695 0 857300 -491.76695 -491.76695 -0.4247776 -1.5728641 0.66135849 -0.36282719 -491.76695 0 857400 -491.76695 -491.76695 0.12218133 -0.16795588 0.14678145 0.38771842 -491.76695 0 857500 -491.76695 -491.76695 0.049552256 0.061163534 0.07413025 0.013362984 -491.76695 0 857600 -491.76695 -491.76695 8.0104581e-05 -0.00054016733 0.00042392328 0.00035655779 -491.76695 0 857700 -491.76695 -491.76695 -6.3850454e-06 -1.6244024e-05 3.3863978e-06 -6.2975098e-06 -491.76695 0 857790 -491.76695 -491.76695 2.0242208e-08 -2.9111808e-08 -9.081511e-10 9.0746582e-08 -491.76695 0 Loop time of 27.9305 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 = -491.764280178 -491.766949939 -491.766949939 Force two-norm initial, final = 1.11955 7.6388e-11 Force max component initial, final = 0.834896 7.18333e-11 Final line search alpha, max atom move = 1 7.18333e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.93 | 24.93 | 24.93 | 0.0 | 89.26 Neigh | 1.1052 | 1.1052 | 1.1052 | 0.0 | 3.96 Comm | 0.66267 | 0.66267 | 0.66267 | 0.0 | 2.37 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.022213 | 0.022213 | 0.022213 | 0.0 | 0.08 Other | | 1.21 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857790 -491.82944 -491.82944 -136.11957 -644.1752 838.81509 -602.9986 -491.82944 0 857800 -491.83025 -491.83025 -242.83929 -262.8989 -95.514613 -370.10437 -491.83025 0 857900 -491.83048 -491.83048 -1.4241739 -1.3174148 -1.2905819 -1.6645251 -491.83048 0 858000 -491.83048 -491.83048 1.1823342 2.6734177 1.5431561 -0.66957114 -491.83048 0 858100 -491.83048 -491.83048 2.0509107 1.9674127 1.7176841 2.4676353 -491.83048 0 858200 -491.83048 -491.83048 -0.083869674 -0.2273916 -0.40512144 0.38090402 -491.83048 0 858300 -491.83048 -491.83048 -0.11818286 -0.097613968 -0.093825661 -0.16310896 -491.83048 0 858400 -491.83048 -491.83048 -0.017944819 -0.028264573 -0.022498611 -0.0030712715 -491.83048 0 858500 -491.83048 -491.83048 -0.01553061 -0.014179462 -0.014259014 -0.018153354 -491.83048 0 858584 -491.83048 -491.83048 8.3490794e-06 -0.00027054903 0.00025934621 3.6250058e-05 -491.83048 0 Loop time of 27.2262 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.829439922 -491.830479242 -491.830479242 Force two-norm initial, final = 0.977799 3.05791e-07 Force max component initial, final = 0.663799 2.14138e-07 Final line search alpha, max atom move = 1 2.14138e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.848 | 24.848 | 24.848 | 0.0 | 91.27 Neigh | 0.6691 | 0.6691 | 0.6691 | 0.0 | 2.46 Comm | 0.49131 | 0.49131 | 0.49131 | 0.0 | 1.80 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 0.01 Other | | 1.215 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858584 -491.84809 -491.84809 -41.501715 -829.53439 878.09619 -173.06694 -491.84809 0 858600 -491.84841 -491.84841 22.89937 45.518956 55.527328 -32.348175 -491.84841 0 858700 -491.84843 -491.84843 2.8404028 0.958903 5.6329976 1.929308 -491.84843 0 858800 -491.84843 -491.84843 -0.026313668 -0.0077691953 -0.035360327 -0.03581148 -491.84843 0 858900 -491.84843 -491.84843 0.00018964512 -0.0027777847 0.00037196807 0.002974752 -491.84843 0 859000 -491.84843 -491.84843 7.8536953e-08 5.7786524e-07 6.8074339e-07 -1.0229978e-06 -491.84843 0 859047 -491.84843 -491.84843 -2.0431908e-09 -4.5581121e-09 2.0707806e-09 -3.6422408e-09 -491.84843 0 Loop time of 15.8346 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.848093029 -491.848428279 -491.848428279 Force two-norm initial, final = 0.967225 1.22884e-11 Force max component initial, final = 0.694831 3.60795e-12 Final line search alpha, max atom move = 1 3.60795e-12 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.476 | 14.476 | 14.476 | 0.0 | 91.42 Neigh | 0.29875 | 0.29875 | 0.29875 | 0.0 | 1.89 Comm | 0.25272 | 0.25272 | 0.25272 | 0.0 | 1.60 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.01 Other | | 0.8062 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859047 -491.82765 -491.82765 46.72698 -941.82909 883.3753 198.63474 -491.82765 0 859100 -491.82802 -491.82802 5.9310795 6.599375 1.5900293 9.6038344 -491.82802 0 859200 -491.82803 -491.82803 1.1212541 1.3835285 4.6068984 -2.6266646 -491.82803 0 859300 -491.82803 -491.82803 -0.012465699 -0.011006737 0.00084620065 -0.027236561 -491.82803 0 859400 -491.82803 -491.82803 9.6732873e-05 0.0045307785 0.0036173633 -0.0078579432 -491.82803 0 859500 -491.82803 -491.82803 -4.8747956e-07 4.147119e-06 3.6998986e-06 -9.3094562e-06 -491.82803 0 859588 -491.82803 -491.82803 -6.1749622e-09 -1.5950443e-08 5.4084023e-09 -7.9828459e-09 -491.82803 0 Loop time of 18.3378 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.827649408 -491.828026172 -491.828026172 Force two-norm initial, final = 1.03549 1.50938e-11 Force max component initial, final = 0.745246 1.26264e-11 Final line search alpha, max atom move = 1 1.26264e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.079 | 17.079 | 17.079 | 0.0 | 93.13 Neigh | 0.17352 | 0.17352 | 0.17352 | 0.0 | 0.95 Comm | 0.3415 | 0.3415 | 0.3415 | 0.0 | 1.86 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.12 Other | | 0.722 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859588 -491.7791 -491.7791 108.57332 -988.72458 845.60009 468.84443 -491.7791 0 859600 -491.77975 -491.77975 13.805522 -3.8471163 -11.082988 56.346669 -491.77975 0 859700 -491.77985 -491.77985 6.6902063 4.303513 2.861071 12.906035 -491.77985 0 859800 -491.77986 -491.77986 -0.92411414 -2.6419935 -1.1334772 1.0031283 -491.77986 0 859900 -491.77986 -491.77986 -0.87592018 -2.1306055 0.76873005 -1.2658851 -491.77986 0 860000 -491.77986 -491.77986 0.018421639 -0.00047373992 0.030389896 0.025348762 -491.77986 0 860100 -491.77986 -491.77986 0.0031655383 -0.0029557185 -0.0057052841 0.018157618 -491.77986 0 860200 -491.77986 -491.77986 0.00025059059 0.00087959983 2.4120271e-05 -0.00015194834 -491.77986 0 860300 -491.77986 -491.77986 1.3625329e-05 2.0842189e-05 9.7241244e-06 1.0309673e-05 -491.77986 0 860400 -491.77986 -491.77986 2.2203358e-08 2.6206601e-08 7.3997567e-08 -3.3594093e-08 -491.77986 0 860480 -491.77986 -491.77986 -1.898864e-08 -7.0074238e-09 5.6571149e-09 -5.5615612e-08 -491.77986 0 Loop time of 30.3232 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.779101569 -491.779856149 -491.779856149 Force two-norm initial, final = 1.10175 4.51963e-11 Force max component initial, final = 0.782372 4.40054e-11 Final line search alpha, max atom move = 1 4.40054e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.634 | 27.634 | 27.634 | 0.0 | 91.13 Neigh | 0.59597 | 0.59597 | 0.59597 | 0.0 | 1.97 Comm | 0.59891 | 0.59891 | 0.59891 | 0.0 | 1.98 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0020924 | 0.0020924 | 0.0020924 | 0.0 | 0.01 Other | | 1.492 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860480 -491.71455 -491.71455 143.93115 -966.80826 770.25917 628.34254 -491.71455 0 860500 -491.71552 -491.71552 -15.578349 -33.546204 0.76376273 -13.952606 -491.71552 0 860600 -491.71563 -491.71563 -0.22710309 -4.2755263 4.1290809 -0.53486391 -491.71563 0 860700 -491.71563 -491.71563 -1.0419024 0.92478524 -2.3128272 -1.7376652 -491.71563 0 860800 -491.71563 -491.71563 0.36624704 -0.69469825 1.1084557 0.68498365 -491.71563 0 860900 -491.71563 -491.71563 0.071717106 0.10115865 0.082391444 0.031601227 -491.71563 0 861000 -491.71563 -491.71563 -0.00030656675 -0.00065320649 -0.0037666659 0.0035001721 -491.71563 0 861015 -491.71563 -491.71563 0.00020774915 0.001422947 0.00033051706 -0.0011302166 -491.71563 0 Loop time of 18.6217 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 = -491.714546673 -491.715627203 -491.715627203 Force two-norm initial, final = 1.11034 2.36962e-06 Force max component initial, final = 0.765075 1.12655e-06 Final line search alpha, max atom move = 1 1.12655e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.746 | 16.746 | 16.746 | 0.0 | 89.93 Neigh | 0.75841 | 0.75841 | 0.75841 | 0.0 | 4.07 Comm | 0.30148 | 0.30148 | 0.30148 | 0.0 | 1.62 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.01 Other | | 0.8142 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861015 -491.64535 -491.64535 153.16874 -880.78357 666.66485 673.62495 -491.64535 0 861100 -491.64649 -491.64649 -0.68179127 -2.1439948 -7.1759058 7.2745268 -491.64649 0 861200 -491.6465 -491.6465 0.48625867 0.57431735 -0.31015166 1.1946103 -491.6465 0 861300 -491.6465 -491.6465 0.18842644 0.85398448 0.12063691 -0.40934208 -491.6465 0 861400 -491.6465 -491.6465 -0.024009401 -0.39902661 -0.20250195 0.52950036 -491.6465 0 861500 -491.6465 -491.6465 -0.0017670811 -0.004782154 -0.010603444 0.010084355 -491.6465 0 861600 -491.6465 -491.6465 -8.6168728e-05 -2.6593842e-05 -0.00014315258 -8.8759766e-05 -491.6465 0 861633 -491.6465 -491.6465 4.9232118e-06 5.5593171e-06 7.3026071e-06 1.9077113e-06 -491.6465 0 Loop time of 21.0986 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.645347949 -491.646495531 -491.646495531 Force two-norm initial, final = 1.04002 1.06315e-08 Force max component initial, final = 0.697054 5.77839e-09 Final line search alpha, max atom move = 1 5.77839e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.237 | 19.237 | 19.237 | 0.0 | 91.18 Neigh | 0.42012 | 0.42012 | 0.42012 | 0.0 | 1.99 Comm | 0.42609 | 0.42609 | 0.42609 | 0.0 | 2.02 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.021807 | 0.021807 | 0.021807 | 0.0 | 0.10 Other | | 0.9935 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861633 -491.58098 -491.58098 143.57213 -743.24651 541.05128 632.91161 -491.58098 0 861700 -491.58193 -491.58193 11.476061 46.014142 -47.874438 36.288479 -491.58193 0 861800 -491.58194 -491.58194 -0.12127172 0.26772599 0.12976833 -0.76130949 -491.58194 0 861900 -491.58194 -491.58194 -0.0062421402 0.068852372 -0.017136215 -0.070442577 -491.58194 0 862000 -491.58194 -491.58194 0.0020362948 0.00114569 0.001275059 0.0036881354 -491.58194 0 862100 -491.58194 -491.58194 1.8026789e-07 5.3080598e-06 -6.0019015e-06 1.2346454e-06 -491.58194 0 862200 -491.58194 -491.58194 -5.8436025e-08 -2.425806e-07 -2.7987064e-08 9.5259594e-08 -491.58194 0 862300 -491.58194 -491.58194 -2.661458e-09 -2.7689752e-09 -4.0479643e-09 -1.1674346e-09 -491.58194 0 862309 -491.58194 -491.58194 2.6876905e-09 3.0162083e-09 2.0321433e-09 3.01472e-09 -491.58194 0 Loop time of 23.0689 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.58097564 -491.581937234 -491.581937234 Force two-norm initial, final = 0.899576 5.67204e-12 Force max component initial, final = 0.588257 2.38807e-12 Final line search alpha, max atom move = 1 2.38807e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.104 | 21.104 | 21.104 | 0.0 | 91.48 Neigh | 0.60163 | 0.60163 | 0.60163 | 0.0 | 2.61 Comm | 0.35937 | 0.35937 | 0.35937 | 0.0 | 1.56 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.01 Other | | 1.002 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 862309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862309 -491.52878 -491.52878 115.69849 -567.8238 401.26836 513.65091 -491.52878 0 862400 -491.52939 -491.52939 4.4793518 15.429103 -3.3614143 1.3703666 -491.52939 0 862500 -491.5294 -491.5294 1.8177575 1.6670132 5.9361297 -2.1498704 -491.5294 0 862600 -491.5294 -491.5294 -0.10891951 -0.32430057 -0.29004235 0.28758439 -491.5294 0 862700 -491.5294 -491.5294 -0.055928361 -0.025988657 -0.08272685 -0.059069577 -491.5294 0 862800 -491.5294 -491.5294 -0.00030508915 0.0015370387 -0.0015815684 -0.00087073779 -491.5294 0 862900 -491.5294 -491.5294 -7.7597686e-06 4.4855239e-06 -2.185576e-05 -5.9090701e-06 -491.5294 0 863000 -491.5294 -491.5294 -4.1612224e-08 -6.9106794e-08 -1.6306321e-07 1.0733333e-07 -491.5294 0 863100 -491.5294 -491.5294 -3.1861324e-08 -7.3587102e-08 3.6056416e-08 -5.8053285e-08 -491.5294 0 863109 -491.5294 -491.5294 3.3523031e-08 1.950615e-08 5.2506735e-08 2.8556207e-08 -491.5294 0 Loop time of 27.0972 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.528776206 -491.529399093 -491.529399093 Force two-norm initial, final = 0.698054 5.02798e-11 Force max component initial, final = 0.449451 4.15579e-11 Final line search alpha, max atom move = 1 4.15579e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.719 | 24.719 | 24.719 | 0.0 | 91.22 Neigh | 0.51699 | 0.51699 | 0.51699 | 0.0 | 1.91 Comm | 0.50244 | 0.50244 | 0.50244 | 0.0 | 1.85 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 0.01 Other | | 1.357 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 863109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863109 -491.4939 -491.4939 76.174616 -366.39902 252.98346 341.93941 -491.4939 0 863200 -491.49418 -491.49418 -3.5607506 -0.32734823 0.33798892 -10.692892 -491.49418 0 863300 -491.49418 -491.49418 1.1103741 1.2829695 1.8618735 0.18627933 -491.49418 0 863400 -491.49418 -491.49418 -0.080405694 -0.70995371 -0.028255919 0.49699254 -491.49418 0 863500 -491.49418 -491.49418 -0.12536412 -0.11385025 -0.14679 -0.11545212 -491.49418 0 863600 -491.49418 -491.49418 0.00027258307 0.00083926481 -0.0004355584 0.00041404281 -491.49418 0 863700 -491.49418 -491.49418 -4.1968376e-07 -1.1976178e-07 6.886212e-07 -1.8279107e-06 -491.49418 0 863800 -491.49418 -491.49418 -7.4263479e-09 -7.5363999e-09 -2.7465837e-09 -1.199606e-08 -491.49418 0 863900 -491.49418 -491.49418 2.2200558e-08 1.6217427e-08 2.4113946e-08 2.62703e-08 -491.49418 0 863966 -491.49418 -491.49418 -4.7913919e-09 -6.6236536e-09 -5.5084928e-09 -2.2420293e-09 -491.49418 0 Loop time of 29.1435 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 = -491.493898351 -491.494177442 -491.494177442 Force two-norm initial, final = 0.454023 8.08584e-12 Force max component initial, final = 0.290036 5.24408e-12 Final line search alpha, max atom move = 1 5.24408e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.545 | 26.545 | 26.545 | 0.0 | 91.08 Neigh | 0.67309 | 0.67309 | 0.67309 | 0.0 | 2.31 Comm | 0.53119 | 0.53119 | 0.53119 | 0.0 | 1.82 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0019643 | 0.0019643 | 0.0019643 | 0.0 | 0.01 Other | | 1.392 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863966 -491.47943 -491.47943 34.146175 -147.94199 103.37794 147.00258 -491.47943 0 864000 -491.47949 -491.47949 -3.7995324 -8.828313 -7.6219431 5.0516588 -491.47949 0 864100 -491.47949 -491.47949 -0.33809847 -4.97114 2.897961 1.0588836 -491.47949 0 864200 -491.47949 -491.47949 -0.10835283 -0.17864717 -0.24969383 0.1032825 -491.47949 0 864300 -491.47949 -491.47949 -0.0055408449 -0.0054115897 -0.0092451977 -0.0019657474 -491.47949 0 864400 -491.47949 -491.47949 -3.5165983e-07 2.0538686e-06 -1.9334356e-07 -2.9155045e-06 -491.47949 0 864464 -491.47949 -491.47949 -2.2588033e-08 -1.4752794e-08 -3.1520811e-08 -2.1490494e-08 -491.47949 0 Loop time of 16.6363 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.479434582 -491.479489846 -491.479489846 Force two-norm initial, final = 0.18884 4.66794e-11 Force max component initial, final = 0.117114 2.49522e-11 Final line search alpha, max atom move = 1 2.49522e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.284 | 15.284 | 15.284 | 0.0 | 91.87 Neigh | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.73 Comm | 0.42974 | 0.42974 | 0.42974 | 0.0 | 2.58 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.01 Other | | 0.8001 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 864464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864464 -491.48657 -491.48657 -15.720891 74.256311 -50.350783 -71.068201 -491.48657 0 864500 -491.48659 -491.48659 -6.6940619 -10.269376 -5.9396607 -3.8731493 -491.48659 0 864600 -491.48659 -491.48659 -0.77514413 3.0641959 -0.58422303 -4.8054053 -491.48659 0 864700 -491.48659 -491.48659 0.56015351 0.36664311 0.35406826 0.95974916 -491.48659 0 864800 -491.48659 -491.48659 -0.30103078 -0.59996691 -0.51808781 0.21496236 -491.48659 0 864900 -491.48659 -491.48659 -2.6428786e-05 0.012793409 0.0021020865 -0.014974782 -491.48659 0 865000 -491.48659 -491.48659 -1.4770041e-06 2.6451692e-05 -6.1461375e-05 3.0578671e-05 -491.48659 0 865100 -491.48659 -491.48659 1.3099171e-08 -1.7892657e-07 1.0213323e-07 1.1609085e-07 -491.48659 0 865200 -491.48659 -491.48659 -2.6165428e-08 -2.8065181e-08 -4.9331445e-10 -4.9937788e-08 -491.48659 0 865224 -491.48659 -491.48659 -6.5777385e-08 -1.9509441e-08 -8.1754056e-08 -9.6068658e-08 -491.48659 0 Loop time of 25.3257 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.486572589 -491.486591747 -491.486591747 Force two-norm initial, final = 0.0938804 1.02436e-10 Force max component initial, final = 0.0587839 7.6052e-11 Final line search alpha, max atom move = 1 7.6052e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.6 | 23.6 | 23.6 | 0.0 | 93.19 Neigh | 0.16979 | 0.16979 | 0.16979 | 0.0 | 0.67 Comm | 0.40432 | 0.40432 | 0.40432 | 0.0 | 1.60 Output | 0.020856 | 0.020856 | 0.020856 | 0.0 | 0.08 Modify | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.01 Other | | 1.129 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 865224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865224 -491.51468 -491.51468 -58.49038 292.85082 -198.9825 -269.33946 -491.51468 0 865300 -491.51486 -491.51486 2.8984098 5.1367651 3.1744431 0.38402109 -491.51486 0 865400 -491.51486 -491.51486 -0.23672922 -0.23086757 -0.41108126 -0.068238838 -491.51486 0 865500 -491.51486 -491.51486 0.044165984 0.051820834 0.022404532 0.058272586 -491.51486 0 865600 -491.51486 -491.51486 -0.024960181 -0.024214923 -0.027975898 -0.022689722 -491.51486 0 865700 -491.51486 -491.51486 1.0584716e-06 8.5143628e-07 9.0414191e-07 1.4198367e-06 -491.51486 0 865800 -491.51486 -491.51486 -2.3346948e-08 -1.6646776e-08 -3.2984628e-08 -2.0409441e-08 -491.51486 0 865827 -491.51486 -491.51486 2.1835303e-09 -2.7856894e-09 1.6462271e-09 7.6900534e-09 -491.51486 0 Loop time of 20.2776 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 = -491.514684212 -491.514864515 -491.514864515 Force two-norm initial, final = 0.359984 7.72788e-12 Force max component initial, final = 0.231829 6.08788e-12 Final line search alpha, max atom move = 1 6.08788e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.681 | 18.681 | 18.681 | 0.0 | 92.13 Neigh | 0.24973 | 0.24973 | 0.24973 | 0.0 | 1.23 Comm | 0.41762 | 0.41762 | 0.41762 | 0.0 | 2.06 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.01 Other | | 0.9272 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865827 -491.5613 -491.5613 -97.970188 497.99019 -344.593 -447.30776 -491.5613 0 865900 -491.56179 -491.56179 2.1164372 4.9680426 -1.1008744 2.4821433 -491.56179 0 866000 -491.56179 -491.56179 0.22686405 0.090740443 0.87971866 -0.28986695 -491.56179 0 866100 -491.56179 -491.56179 0.083751087 -0.0077628117 0.10536235 0.15365372 -491.56179 0 866200 -491.56179 -491.56179 -0.13710143 -0.19639781 -0.053935905 -0.16097058 -491.56179 0 866300 -491.56179 -491.56179 -0.027856059 -0.019760466 -0.03310261 -0.030705101 -491.56179 0 866400 -491.56179 -491.56179 -0.00057579879 -0.00096167726 -0.00014982977 -0.00061588933 -491.56179 0 866450 -491.56179 -491.56179 -1.0814098e-06 1.4432886e-05 -1.2075952e-05 -5.6011635e-06 -491.56179 0 Loop time of 21.1483 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.56130262 -491.561789467 -491.561789467 Force two-norm initial, final = 0.608205 2.08317e-08 Force max component initial, final = 0.39421 1.14224e-08 Final line search alpha, max atom move = 1 1.14224e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.209 | 19.209 | 19.209 | 0.0 | 90.83 Neigh | 0.57455 | 0.57455 | 0.57455 | 0.0 | 2.72 Comm | 0.41433 | 0.41433 | 0.41433 | 0.0 | 1.96 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.01 Other | | 0.9485 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 866450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866450 -491.62198 -491.62198 -127.48144 673.61365 -480.81847 -575.23951 -491.62198 0 866500 -491.62279 -491.62279 -17.504139 43.540969 -51.726374 -44.327012 -491.62279 0 866600 -491.62281 -491.62281 1.8862321 -0.10068218 2.2327946 3.5265837 -491.62281 0 866700 -491.62281 -491.62281 0.3761032 0.76958172 0.54012172 -0.18139383 -491.62281 0 866800 -491.62281 -491.62281 0.21479598 0.18414382 0.18884523 0.2713989 -491.62281 0 866900 -491.62281 -491.62281 0.00099200184 0.0040100413 0.0016864727 -0.0027205084 -491.62281 0 867000 -491.62281 -491.62281 5.0202357e-05 1.0965828e-05 3.0603124e-05 0.00010903812 -491.62281 0 867100 -491.62281 -491.62281 -8.9359266e-08 5.2950103e-08 -2.8399941e-08 -2.9262796e-07 -491.62281 0 867200 -491.62281 -491.62281 4.08674e-09 4.2225521e-09 1.6050192e-09 6.4326488e-09 -491.62281 0 867204 -491.62281 -491.62281 -2.5290841e-09 -2.4274826e-09 -5.1884727e-09 2.8702958e-11 -491.62281 0 Loop time of 25.4647 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 = -491.621982385 -491.622812881 -491.622812881 Force two-norm initial, final = 0.813019 7.60509e-12 Force max component initial, final = 0.533203 4.10736e-12 Final line search alpha, max atom move = 1 4.10736e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.206 | 23.206 | 23.206 | 0.0 | 91.13 Neigh | 0.49994 | 0.49994 | 0.49994 | 0.0 | 1.96 Comm | 0.54651 | 0.54651 | 0.54651 | 0.0 | 2.15 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.01 Other | | 1.21 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867204 -491.69014 -491.69014 -140.67921 824.64055 -603.34698 -643.33121 -491.69014 0 867300 -491.6912 -491.6912 -8.1463486 -3.7423334 -14.08989 -6.6068224 -491.6912 0 867400 -491.69121 -491.69121 -1.9672835 -0.63174866 -0.61830087 -4.6518011 -491.69121 0 867500 -491.69121 -491.69121 0.27926562 2.7208438 -0.17976134 -1.7032856 -491.69121 0 867600 -491.69121 -491.69121 -0.07611497 0.16735242 -0.41333842 0.017641088 -491.69121 0 867686 -491.69121 -491.69121 -0.005188097 -0.002000007 -0.0060946164 -0.0074696676 -491.69121 0 Loop time of 16.5373 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.690136143 -491.691209475 -491.691209475 Force two-norm initial, final = 0.971538 7.98406e-06 Force max component initial, final = 0.652701 5.91276e-06 Final line search alpha, max atom move = 1 5.91276e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.008 | 15.008 | 15.008 | 0.0 | 90.75 Neigh | 0.49621 | 0.49621 | 0.49621 | 0.0 | 3.00 Comm | 0.26475 | 0.26475 | 0.26475 | 0.0 | 1.60 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.01 Other | | 0.7673 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 867686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867686 -491.75704 -491.75704 -141.48884 920.20529 -714.76333 -629.90847 -491.75704 0 867700 -491.75796 -491.75796 -59.281698 -75.059932 60.760903 -163.54607 -491.75796 0 867800 -491.75814 -491.75814 -1.0162942 0.087938696 0.40541486 -3.5422361 -491.75814 0 867900 -491.75815 -491.75815 -2.9819442 -0.18304648 -6.4661289 -2.2966573 -491.75815 0 868000 -491.75815 -491.75815 -0.045901882 -0.10429147 -0.031201963 -0.0022122159 -491.75815 0 868100 -491.75815 -491.75815 -0.007986882 -0.0033543831 -0.00020994272 -0.02039632 -491.75815 0 868200 -491.75815 -491.75815 1.3445408e-07 1.8278781e-07 1.9355079e-07 2.702364e-08 -491.75815 0 868300 -491.75815 -491.75815 5.5609813e-09 5.4829957e-09 1.0319481e-08 8.8046759e-10 -491.75815 0 868346 -491.75815 -491.75815 8.6273199e-09 1.4363483e-08 9.9041039e-09 1.6143732e-09 -491.75815 0 Loop time of 22.3923 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.757043338 -491.758145339 -491.758145339 Force two-norm initial, final = 1.06216 1.77839e-11 Force max component initial, final = 0.728282 1.13627e-11 Final line search alpha, max atom move = 1 1.13627e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.567 | 20.567 | 20.567 | 0.0 | 91.85 Neigh | 0.58489 | 0.58489 | 0.58489 | 0.0 | 2.61 Comm | 0.31171 | 0.31171 | 0.31171 | 0.0 | 1.39 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.01 Other | | 0.9266 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 868346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868346 -491.81207 -491.81207 -106.78301 980.07237 -793.57044 -506.85097 -491.81207 0 868400 -491.8129 -491.8129 5.5871075 -4.3436426 10.714685 10.39028 -491.8129 0 868500 -491.81292 -491.81292 1.5503904 -3.0140712 6.6942464 0.97099615 -491.81292 0 868600 -491.81292 -491.81292 2.0271786 0.24326401 0.86351475 4.9747571 -491.81292 0 868700 -491.81292 -491.81292 -0.29200051 -0.39491492 -0.1675597 -0.3135269 -491.81292 0 868800 -491.81292 -491.81292 -0.016861436 -0.011151294 0.2350758 -0.27450882 -491.81292 0 868888 -491.81292 -491.81292 0.0023696853 0.0016774569 0.0046020328 0.00082956629 -491.81292 0 Loop time of 18.6185 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 = -491.81207335 -491.81292443 -491.81292443 Force two-norm initial, final = 1.08468 3.95811e-06 Force max component initial, final = 0.775599 3.64285e-06 Final line search alpha, max atom move = 1 3.64285e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.69 | 16.69 | 16.69 | 0.0 | 89.64 Neigh | 0.77229 | 0.77229 | 0.77229 | 0.0 | 4.15 Comm | 0.38328 | 0.38328 | 0.38328 | 0.0 | 2.06 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.01 Other | | 0.771 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868888 -491.84339 -491.84339 -66.507117 956.28183 -861.42781 -294.37536 -491.84339 0 868900 -491.84382 -491.84382 17.05531 6.7117589 29.898349 14.555822 -491.84382 0 869000 -491.84387 -491.84387 3.4515923 3.2993373 1.5159609 5.5394788 -491.84387 0 869100 -491.84387 -491.84387 1.8576213 3.7199215 0.39626096 1.4566814 -491.84387 0 869200 -491.84387 -491.84387 0.79315743 0.4808683 -0.2494441 2.1480481 -491.84387 0 869300 -491.84387 -491.84387 -0.17674379 -0.23089104 -0.53827106 0.23893073 -491.84387 0 869400 -491.84387 -491.84387 -0.0015827532 0.0092632035 -0.014648106 0.00063664281 -491.84387 0 869477 -491.84387 -491.84387 0.00077957947 0.00081111314 0.00081923855 0.00070838672 -491.84387 0 Loop time of 19.8088 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.843392677 -491.843871555 -491.843871555 Force two-norm initial, final = 1.04801 1.1343e-06 Force max component initial, final = 0.756727 6.48487e-07 Final line search alpha, max atom move = 1 6.48487e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.379 | 18.379 | 18.379 | 0.0 | 92.78 Neigh | 0.21668 | 0.21668 | 0.21668 | 0.0 | 1.09 Comm | 0.28959 | 0.28959 | 0.28959 | 0.0 | 1.46 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.01 Other | | 0.9218 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 869477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869477 -491.83952 -491.83952 8.6244304 867.55767 -882.86164 41.177266 -491.83952 0 869500 -491.8398 -491.8398 -7.7726646 3.3976316 -1.7637081 -24.951917 -491.8398 0 869600 -491.8398 -491.8398 -0.51452049 -0.5657891 -0.51226582 -0.46550655 -491.8398 0 869700 -491.8398 -491.8398 -0.82363167 0.73251434 -3.029267 -0.17414234 -491.8398 0 869800 -491.8398 -491.8398 -0.10104327 0.079962074 -0.21619286 -0.16689903 -491.8398 0 869900 -491.8398 -491.8398 -0.00094055634 -0.00067614006 -0.00063450295 -0.001511026 -491.8398 0 870000 -491.8398 -491.8398 3.2667201e-06 7.3194152e-07 3.7944364e-07 8.6887752e-06 -491.8398 0 870038 -491.8398 -491.8398 5.6918859e-08 1.3693655e-07 4.3341951e-07 -3.9959948e-07 -491.8398 0 Loop time of 18.6834 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 = -491.839519891 -491.839800581 -491.839800581 Force two-norm initial, final = 0.980502 5.29379e-10 Force max component initial, final = 0.698603 3.43089e-10 Final line search alpha, max atom move = 1 3.43089e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.41 | 17.41 | 17.41 | 0.0 | 93.19 Neigh | 0.11724 | 0.11724 | 0.11724 | 0.0 | 0.63 Comm | 0.30902 | 0.30902 | 0.30902 | 0.0 | 1.65 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.01 Other | | 0.845 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 870038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870038 -491.79142 -491.79142 102.73814 717.94426 -874.19236 464.46253 -491.79142 0 870100 -491.79212 -491.79212 21.848368 20.064875 19.076336 26.403893 -491.79212 0 870200 -491.79213 -491.79213 2.084363 0.67665177 2.152061 3.4243761 -491.79213 0 870300 -491.79213 -491.79213 -0.24922997 -0.28074409 0.032341734 -0.49928754 -491.79213 0 870400 -491.79213 -491.79213 -0.034292715 -0.026710914 -0.021858198 -0.054309033 -491.79213 0 870425 -491.79213 -491.79213 -0.092234621 0.095346408 -0.12575844 -0.24629183 -491.79213 0 Loop time of 13.2437 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.791415667 -491.792128787 -491.792128787 Force two-norm initial, final = 0.976461 0.000237587 Force max component initial, final = 0.691746 0.000194876 Final line search alpha, max atom move = 1 0.000194876 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.823 | 11.823 | 11.823 | 0.0 | 89.27 Neigh | 0.34118 | 0.34118 | 0.34118 | 0.0 | 2.58 Comm | 0.3022 | 0.3022 | 0.3022 | 0.0 | 2.28 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.01 Other | | 0.7763 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 870425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870425 -491.69469 -491.69469 197.76878 495.25961 -828.46013 926.50688 -491.69469 0 870500 -491.69673 -491.69673 8.2121235 7.9745352 27.492026 -10.830191 -491.69673 0 870600 -491.69676 -491.69676 0.12288314 -3.4041671 4.9159753 -1.1431588 -491.69676 0 870700 -491.69676 -491.69676 -0.47903903 -0.63771448 -0.17558534 -0.62381727 -491.69676 0 870800 -491.69676 -491.69676 0.039896704 0.052747236 0.029595042 0.037347832 -491.69676 0 870900 -491.69676 -491.69676 -0.0010163263 -0.00084727164 -0.00091879861 -0.0012829086 -491.69676 0 871000 -491.69676 -491.69676 -3.6123287e-07 3.3401664e-06 3.5001469e-06 -7.924012e-06 -491.69676 0 871010 -491.69676 -491.69676 -1.4528791e-06 -1.9496989e-06 -5.0645841e-07 -1.90248e-06 -491.69676 0 Loop time of 20.0734 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.694692915 -491.69676413 -491.69676413 Force two-norm initial, final = 1.08959 3.12469e-09 Force max component initial, final = 0.733182 1.54278e-09 Final line search alpha, max atom move = 1 1.54278e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.938 | 17.938 | 17.938 | 0.0 | 89.36 Neigh | 0.75238 | 0.75238 | 0.75238 | 0.0 | 3.75 Comm | 0.36745 | 0.36745 | 0.36745 | 0.0 | 1.83 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.017645 | 0.017645 | 0.017645 | 0.0 | 0.09 Other | | 0.9979 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871010 -491.55089 -491.55089 304.34136 251.89633 -747.62688 1408.7546 -491.55089 0 871100 -491.5552 -491.5552 -99.611209 -156.15096 -14.674198 -128.00847 -491.5552 0 871200 -491.55523 -491.55523 5.8199085 12.158065 -3.860445 9.1621059 -491.55523 0 871300 -491.55523 -491.55523 -0.78129456 0.11510797 -2.8156918 0.3567001 -491.55523 0 871400 -491.55524 -491.55524 1.0983574 6.8364027 1.9879971 -5.5293277 -491.55524 0 871500 -491.55524 -491.55524 0.0084538266 0.031274552 0.015750035 -0.021663107 -491.55524 0 871600 -491.55524 -491.55524 0.00030321801 -0.00054698155 0.0022314234 -0.00077478787 -491.55524 0 871700 -491.55524 -491.55524 4.7346557e-05 0.00042233424 -0.00016857042 -0.00011172415 -491.55524 0 871800 -491.55524 -491.55524 1.759649e-08 7.3578574e-09 1.8768737e-08 2.6662874e-08 -491.55524 0 871834 -491.55524 -491.55524 -2.7281476e-08 -1.0993935e-07 8.0198399e-08 -5.2103474e-08 -491.55524 0 Loop time of 27.9691 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 = -491.550886318 -491.555235652 -491.555235652 Force two-norm initial, final = 1.33457 1.26275e-10 Force max component initial, final = 1.11492 8.70189e-11 Final line search alpha, max atom move = 1 8.70189e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.679 | 25.679 | 25.679 | 0.0 | 91.81 Neigh | 0.67079 | 0.67079 | 0.67079 | 0.0 | 2.40 Comm | 0.38924 | 0.38924 | 0.38924 | 0.0 | 1.39 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.01 Other | | 1.228 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871834 -491.36738 -491.36738 390.54907 -10.081713 -649.174 1830.9029 -491.36738 0 871900 -491.37427 -491.37427 25.809484 14.366578 -32.878244 95.940119 -491.37427 0 872000 -491.3744 -491.3744 0.8754524 2.4181247 1.9963697 -1.7881372 -491.3744 0 872100 -491.3744 -491.3744 0.056788845 0.33708631 0.20291596 -0.36963574 -491.3744 0 872200 -491.3744 -491.3744 0.095580848 -0.071007892 0.19713913 0.1606113 -491.3744 0 872300 -491.3744 -491.3744 0.00011117517 0.0013913384 -0.00099012884 -6.7684031e-05 -491.3744 0 872318 -491.3744 -491.3744 -4.3457483e-06 9.9496463e-05 -0.00010661437 -5.9193383e-06 -491.3744 0 Loop time of 17.1236 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 = -491.367382754 -491.374400353 -491.374400353 Force two-norm initial, final = 1.61611 1.41199e-07 Force max component initial, final = 1.44927 8.4425e-08 Final line search alpha, max atom move = 1 8.4425e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.842 | 14.842 | 14.842 | 0.0 | 86.68 Neigh | 0.94616 | 0.94616 | 0.94616 | 0.0 | 5.53 Comm | 0.45116 | 0.45116 | 0.45116 | 0.0 | 2.63 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.01 Other | | 0.8826 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872318 -491.15539 -491.15539 459.05186 -245.30361 -549.52358 2171.9828 -491.15539 0 872400 -491.16475 -491.16475 -6.6814187 -21.245516 4.9012469 -3.6999867 -491.16475 0 872500 -491.16484 -491.16484 -4.1241063 -2.0352846 -6.4619436 -3.8750907 -491.16484 0 872600 -491.16485 -491.16485 1.1336009 0.84715246 1.5068137 1.0468366 -491.16485 0 872700 -491.16485 -491.16485 -0.66481882 -0.93211087 -0.96623661 -0.096108973 -491.16485 0 872800 -491.16485 -491.16485 -0.27099525 0.061873896 -0.68078275 -0.19407689 -491.16485 0 872900 -491.16485 -491.16485 -0.13634819 0.2392503 -0.568167 -0.080127871 -491.16485 0 873000 -491.16485 -491.16485 -0.057809998 -0.19752283 -0.044810576 0.068903412 -491.16485 0 873100 -491.16485 -491.16485 0.040946958 0.062894425 0.011895502 0.048050946 -491.16485 0 873200 -491.16485 -491.16485 0.00036076888 0.0023302258 -0.00091311401 -0.00033480511 -491.16485 0 873300 -491.16485 -491.16485 0.00046804127 0.00062125591 0.00064373588 0.00013913201 -491.16485 0 873400 -491.16485 -491.16485 8.9749148e-06 1.0993632e-05 1.1308826e-05 4.6222863e-06 -491.16485 0 873500 -491.16485 -491.16485 1.6748281e-08 9.8855238e-09 3.7222902e-08 3.1364182e-09 -491.16485 0 873553 -491.16485 -491.16485 -1.6548451e-09 -5.4656467e-09 2.1721201e-09 -1.6710086e-09 -491.16485 0 Loop time of 41.6307 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.155392882 -491.164846226 -491.164846226 Force two-norm initial, final = 1.87723 8.45499e-12 Force max component initial, final = 1.71964 4.32917e-12 Final line search alpha, max atom move = 1 4.32917e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.173 | 38.173 | 38.173 | 0.0 | 91.69 Neigh | 0.74678 | 0.74678 | 0.74678 | 0.0 | 1.79 Comm | 0.86262 | 0.86262 | 0.86262 | 0.0 | 2.07 Output | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.00 Modify | 0.023326 | 0.023326 | 0.023326 | 0.0 | 0.06 Other | | 1.824 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873553 -490.92776 -490.92776 500.22116 -442.91692 -449.79493 2393.3753 -490.92776 0 873600 -490.93838 -490.93838 -73.853932 -95.583956 -65.335312 -60.642528 -490.93838 0 873700 -490.93879 -490.93879 0.44110297 -1.5037382 3.1461549 -0.31910772 -490.93879 0 873800 -490.9388 -490.9388 1.3724795 5.2329871 -2.2453137 1.1297651 -490.9388 0 873900 -490.9388 -490.9388 1.1708905 2.2861356 0.2381296 0.98840632 -490.9388 0 874000 -490.9388 -490.9388 -0.0055128126 -0.060559258 -0.06379325 0.10781407 -490.9388 0 874100 -490.9388 -490.9388 -0.0037702843 -0.013966516 0.01935987 -0.016704207 -490.9388 0 874200 -490.9388 -490.9388 0.00062012188 0.0009919251 0.00031088887 0.00055755168 -490.9388 0 874300 -490.9388 -490.9388 2.4624689e-06 -5.5405442e-06 -1.6164213e-06 1.4544372e-05 -490.9388 0 874400 -490.9388 -490.9388 2.1888271e-08 -1.7461573e-08 -1.6520072e-08 9.9646458e-08 -490.9388 0 874455 -490.9388 -490.9388 3.7220634e-09 2.0176625e-09 4.1181647e-09 5.030363e-09 -490.9388 0 Loop time of 30.8588 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 = -490.92775918 -490.938798706 -490.938798706 Force two-norm initial, final = 2.06057 7.36038e-12 Force max component initial, final = 1.89544 3.98281e-12 Final line search alpha, max atom move = 1 3.98281e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.643 | 27.643 | 27.643 | 0.0 | 89.58 Neigh | 0.9569 | 0.9569 | 0.9569 | 0.0 | 3.10 Comm | 0.5195 | 0.5195 | 0.5195 | 0.0 | 1.68 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 0.01 Other | | 1.737 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874455 -490.69666 -490.69666 514.32706 -583.73446 -360.23438 2486.95 -490.69666 0 874500 -490.70764 -490.70764 -20.469853 -38.015208 -31.072795 7.6784436 -490.70764 0 874600 -490.70819 -490.70819 5.3458758 6.9268769 -2.4610362 11.571787 -490.70819 0 874700 -490.7082 -490.7082 -0.37728314 0.12815595 -1.6953047 0.43529936 -490.7082 0 874800 -490.7082 -490.7082 -1.4887738 -0.88189075 -1.6851395 -1.8992912 -490.7082 0 874900 -490.7082 -490.7082 -0.018398413 -0.14308219 -0.05018491 0.13807187 -490.7082 0 874934 -490.7082 -490.7082 0.022954701 0.029509396 0.0025162404 0.036838467 -490.7082 0 Loop time of 16.7174 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.696661222 -490.708198722 -490.708198722 Force two-norm initial, final = 2.14552 6.01341e-05 Force max component initial, final = 1.97015 2.91765e-05 Final line search alpha, max atom move = 1 2.91765e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.457 | 14.457 | 14.457 | 0.0 | 86.48 Neigh | 0.90555 | 0.90555 | 0.90555 | 0.0 | 5.42 Comm | 0.41571 | 0.41571 | 0.41571 | 0.0 | 2.49 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.021481 | 0.021481 | 0.021481 | 0.0 | 0.13 Other | | 0.9177 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874934 -490.47248 -490.47248 503.37336 -666.76475 -284.95673 2461.8416 -490.47248 0 875000 -490.48323 -490.48323 -23.12599 30.309391 -59.847652 -39.83971 -490.48323 0 875100 -490.48346 -490.48346 1.4633594 1.2466091 4.1748135 -1.0313445 -490.48346 0 875200 -490.48347 -490.48347 -2.7260193 -4.9904986 -1.1954279 -1.9921314 -490.48347 0 875300 -490.48347 -490.48347 0.084507682 0.088076742 0.077682159 0.087764146 -490.48347 0 875400 -490.48347 -490.48347 0.0087628429 0.054689233 -0.016732482 -0.011668222 -490.48347 0 875500 -490.48347 -490.48347 8.0534553e-06 -1.0957196e-05 1.1779783e-05 2.3337779e-05 -490.48347 0 875600 -490.48347 -490.48347 1.3251072e-06 -1.0914745e-05 -8.8352971e-06 2.3725364e-05 -490.48347 0 875613 -490.48347 -490.48347 -5.7931287e-06 -5.486443e-06 -5.719481e-06 -6.173462e-06 -490.48347 0 Loop time of 23.4784 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 = -490.472476853 -490.483466168 -490.483466168 Force two-norm initial, final = 2.13208 8.29733e-09 Force max component initial, final = 1.9509 4.8912e-09 Final line search alpha, max atom move = 1 4.8912e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.77 | 20.77 | 20.77 | 0.0 | 88.46 Neigh | 1.1706 | 1.1706 | 1.1706 | 0.0 | 4.99 Comm | 0.52404 | 0.52404 | 0.52404 | 0.0 | 2.23 Output | 0.016752 | 0.016752 | 0.016752 | 0.0 | 0.07 Modify | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.01 Other | | 0.9956 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875613 -490.47464 -490.47464 19.21147 -0.80114775 -33.840708 92.276266 -490.47464 0 875700 -490.47465 -490.47465 0.34539149 0.72530298 -2.0441058 2.3549773 -490.47465 0 875800 -490.47465 -490.47465 0.33763134 0.96400123 0.40761433 -0.35872154 -490.47465 0 875900 -490.47465 -490.47465 -0.3158349 -0.20714491 -0.47462048 -0.26573931 -490.47465 0 876000 -490.47465 -490.47465 0.051942433 -0.12705244 0.090102938 0.1927768 -490.47465 0 876100 -490.47465 -490.47465 1.4196017e-06 3.5702031e-05 0.00029622277 -0.00032766599 -490.47465 0 876200 -490.47465 -490.47465 -0.00035493641 -0.00031533307 -0.00047006941 -0.00027940676 -490.47465 0 876300 -490.47465 -490.47465 7.0420591e-07 -4.5692762e-07 -2.4979413e-06 5.0674867e-06 -490.47465 0 876400 -490.47465 -490.47465 -2.4353805e-07 -1.5537544e-07 -1.5090177e-07 -4.2433693e-07 -490.47465 0 876405 -490.47465 -490.47465 6.8379261e-09 4.581641e-08 -3.2967749e-08 7.6651177e-09 -490.47465 0 Loop time of 26.2789 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 = -490.474635177 -490.474651597 -490.474651597 Force two-norm initial, final = 0.0816013 5.66252e-11 Force max component initial, final = 0.0731492 3.632e-11 Final line search alpha, max atom move = 1 3.632e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.511 | 24.511 | 24.511 | 0.0 | 93.27 Neigh | 0.069167 | 0.069167 | 0.069167 | 0.0 | 0.26 Comm | 0.41471 | 0.41471 | 0.41471 | 0.0 | 1.58 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 0.01 Other | | 1.282 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876405 -490.25371 -490.25371 478.12843 -690.83586 -227.09924 2352.3204 -490.25371 0 876500 -490.26343 -490.26343 1.7749163 11.316822 6.4651528 -12.457226 -490.26343 0 876600 -490.26346 -490.26346 2.9883544 12.312034 2.6283944 -5.9753649 -490.26346 0 876700 -490.26346 -490.26346 0.022206683 0.22963866 -0.1441441 -0.018874519 -490.26346 0 876800 -490.26346 -490.26346 -0.0010849768 -0.0011273936 -0.001135757 -0.00099177976 -490.26346 0 876900 -490.26346 -490.26346 -2.3280543e-05 -1.6017438e-05 -2.1835638e-05 -3.1988553e-05 -490.26346 0 877000 -490.26346 -490.26346 2.9753784e-08 5.9028102e-08 8.0748162e-09 2.2158434e-08 -490.26346 0 877100 -490.26346 -490.26346 3.3130427e-09 4.0358826e-09 1.8908442e-09 4.0124012e-09 -490.26346 0 877129 -490.26346 -490.26346 -4.9460699e-10 -5.3737031e-10 -1.1177421e-09 1.7129139e-10 -490.26346 0 Loop time of 25.0467 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 = energy tolerance Energy initial, next-to-last, final = -490.253710115 -490.263458033 -490.263458033 Force two-norm initial, final = 2.0431 2.90229e-12 Force max component initial, final = 1.86475 8.86307e-13 Final line search alpha, max atom move = 1 8.86307e-13 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.962 | 21.962 | 21.962 | 0.0 | 87.68 Neigh | 1.1073 | 1.1073 | 1.1073 | 0.0 | 4.42 Comm | 0.55312 | 0.55312 | 0.55312 | 0.0 | 2.21 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 0.01 Other | | 1.422 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877129 -490.06532 -490.06532 432.24293 -673.63266 -172.53301 2142.8945 -490.06532 0 877200 -490.07302 -490.07302 -86.399889 -89.858806 -194.7823 25.44144 -490.07302 0 877300 -490.07324 -490.07324 26.247789 14.399971 28.498275 35.84512 -490.07324 0 877400 -490.07326 -490.07326 1.2053777 -4.5241678 5.8121867 2.3281142 -490.07326 0 877500 -490.07326 -490.07326 -0.54429727 -0.49900176 -0.55323458 -0.58065549 -490.07326 0 877600 -490.07326 -490.07326 -0.61767537 -0.5324703 -0.71492989 -0.60562593 -490.07326 0 877700 -490.07326 -490.07326 -0.30557246 -0.62886333 -0.11950243 -0.16835161 -490.07326 0 877800 -490.07326 -490.07326 -0.23132691 -0.34779952 0.094471085 -0.4406523 -490.07326 0 877900 -490.07326 -490.07326 -0.17623449 -0.023025004 -0.78838394 0.28270547 -490.07326 0 878000 -490.07326 -490.07326 -0.0025417022 -0.003439906 0.0066023701 -0.010787571 -490.07326 0 878100 -490.07326 -490.07326 -0.0014550014 0.0028179098 -0.0057455381 -0.0014373758 -490.07326 0 878200 -490.07326 -490.07326 -6.0006107e-05 -3.5911749e-05 -8.4617e-05 -5.9489572e-05 -490.07326 0 878300 -490.07326 -490.07326 -3.165642e-08 1.5277015e-08 -7.3382236e-08 -3.6864041e-08 -490.07326 0 878400 -490.07326 -490.07326 -1.0536585e-08 -2.5361157e-08 -1.113362e-08 4.8850212e-09 -490.07326 0 878433 -490.07326 -490.07326 9.6628484e-09 1.47902e-08 1.2449471e-08 1.748875e-09 -490.07326 0 Loop time of 45.4889 on 1 procs for 1304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.065320025 -490.073258172 -490.073258172 Force two-norm initial, final = 1.86771 1.54599e-11 Force max component initial, final = 1.69929 1.17344e-11 Final line search alpha, max atom move = 1 1.17344e-11 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.214 | 40.214 | 40.214 | 0.0 | 88.40 Neigh | 2.3173 | 2.3173 | 2.3173 | 0.0 | 5.09 Comm | 0.88164 | 0.88164 | 0.88164 | 0.0 | 1.94 Output | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.00 Modify | 0.003005 | 0.003005 | 0.003005 | 0.0 | 0.01 Other | | 2.072 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 201 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878433 -489.90274 -489.90274 375.41579 -612.93202 -130.32932 1869.5087 -489.90274 0 878500 -489.90857 -489.90857 -153.09735 -147.38101 -76.325891 -235.58515 -489.90857 0 878600 -489.90869 -489.90869 1.5486428 4.7218103 3.6002476 -3.6761296 -489.90869 0 878700 -489.9087 -489.9087 -0.17506056 0.83554306 -0.53129955 -0.8294252 -489.9087 0 878800 -489.9087 -489.9087 -0.74854943 -0.39402448 -0.74912362 -1.1025002 -489.9087 0 878900 -489.9087 -489.9087 -0.00037965376 -0.0018819866 -0.0041583887 0.004901414 -489.9087 0 879000 -489.9087 -489.9087 0.0019292431 -0.00086860878 0.0030216717 0.0036346664 -489.9087 0 879100 -489.9087 -489.9087 4.7158881e-06 7.4104531e-06 7.549169e-06 -8.1195777e-07 -489.9087 0 879200 -489.9087 -489.9087 -1.9055608e-09 -3.6804455e-08 -2.8898892e-08 5.9986664e-08 -489.9087 0 879300 -489.9087 -489.9087 -5.687547e-09 -2.9645846e-08 8.7520056e-10 1.1708004e-08 -489.9087 0 879381 -489.9087 -489.9087 -3.9299813e-10 -2.2636257e-09 -1.6019595e-09 2.6865908e-09 -489.9087 0 Loop time of 32.2662 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.902736283 -489.908695676 -489.908695676 Force two-norm initial, final = 1.63351 5.50415e-12 Force max component initial, final = 1.48295 2.13086e-12 Final line search alpha, max atom move = 1 2.13086e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.112 | 29.112 | 29.112 | 0.0 | 90.22 Neigh | 0.93793 | 0.93793 | 0.93793 | 0.0 | 2.91 Comm | 0.53882 | 0.53882 | 0.53882 | 0.0 | 1.67 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0021806 | 0.0021806 | 0.0021806 | 0.0 | 0.01 Other | | 1.675 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 612.224 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879381 -489.7689 -489.7689 309.88042 -525.62049 -95.511801 1550.7736 -489.7689 0 879400 -489.77249 -489.77249 50.196188 237.98696 -67.927954 -19.470443 -489.77249 0 879500 -489.77295 -489.77295 -12.61811 -0.24708848 -10.920255 -26.686988 -489.77295 0 879600 -489.77297 -489.77297 1.1289602 4.8193467 1.1355442 -2.5680102 -489.77297 0 879700 -489.77297 -489.77297 -0.86238301 1.0776078 -0.24224304 -3.4225138 -489.77297 0 879800 -489.77297 -489.77297 -0.29190178 -0.055005154 -0.85095726 0.030257061 -489.77297 0 879900 -489.77297 -489.77297 -0.044818809 -0.08486824 -0.038751161 -0.010837028 -489.77297 0 880000 -489.77297 -489.77297 -9.9604016e-05 -0.00093058411 -0.00012219914 0.0007539712 -489.77297 0 880100 -489.77297 -489.77297 -1.9993381e-06 -1.9574179e-06 1.4183461e-05 -1.8224058e-05 -489.77297 0 880200 -489.77297 -489.77297 7.5228313e-09 3.5607164e-08 3.1460541e-08 -4.4499211e-08 -489.77297 0 880229 -489.77297 -489.77297 -2.8475333e-08 -2.4080257e-08 -2.903266e-08 -3.2313083e-08 -489.77297 0 Loop time of 29.1597 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.76890132 -489.77296745 -489.77296745 Force two-norm initial, final = 1.35807 5.36169e-11 Force max component initial, final = 1.23046 2.56366e-11 Final line search alpha, max atom move = 1 2.56366e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.017 | 26.017 | 26.017 | 0.0 | 89.22 Neigh | 1.0485 | 1.0485 | 1.0485 | 0.0 | 3.60 Comm | 0.67963 | 0.67963 | 0.67963 | 0.0 | 2.33 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0019422 | 0.0019422 | 0.0019422 | 0.0 | 0.01 Other | | 1.412 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71022 ave 71022 max 71022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71022 Ave neighs/atom = 612.259 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880229 -489.66585 -489.66585 241.43275 -411.49928 -67.107821 1202.9054 -489.66585 0 880300 -489.66821 -489.66821 -25.132956 -19.14128 -3.7133392 -52.54425 -489.66821 0 880400 -489.66828 -489.66828 -6.4895925 -15.671758 0.58296546 -4.3799847 -489.66828 0 880500 -489.66828 -489.66828 0.39688208 -0.31830908 1.132059 0.37689632 -489.66828 0 880600 -489.66828 -489.66828 -0.012230332 0.09535588 -0.083660951 -0.048385927 -489.66828 0 880700 -489.66828 -489.66828 -0.00026080496 -0.00019191118 -1.9274516e-05 -0.00057122919 -489.66828 0 880800 -489.66828 -489.66828 -3.1082673e-06 -1.5913578e-05 1.8752885e-05 -1.2164109e-05 -489.66828 0 880895 -489.66828 -489.66828 5.8025763e-07 5.9588993e-07 3.5249774e-07 7.9238523e-07 -489.66828 0 Loop time of 23.0615 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.665849537 -489.668278384 -489.668278384 Force two-norm initial, final = 1.05368 8.633e-10 Force max component initial, final = 0.954662 6.28824e-10 Final line search alpha, max atom move = 1 6.28824e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.647 | 20.647 | 20.647 | 0.0 | 89.53 Neigh | 0.85996 | 0.85996 | 0.85996 | 0.0 | 3.73 Comm | 0.37487 | 0.37487 | 0.37487 | 0.0 | 1.63 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.017944 | 0.017944 | 0.017944 | 0.0 | 0.08 Other | | 1.162 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880895 -489.59483 -489.59483 171.06883 -286.03069 -39.610639 838.84782 -489.59483 0 880900 -489.59562 -489.59562 -72.408327 -3.0647554 -137.4968 -76.663429 -489.59562 0 881000 -489.596 -489.596 -19.198806 -20.688006 -12.15502 -24.753392 -489.596 0 881100 -489.59601 -489.59601 1.8533736 2.9421151 1.2026881 1.4153177 -489.59601 0 881200 -489.59601 -489.59601 -0.57123062 -0.3129025 -0.14255508 -1.2582343 -489.59601 0 881300 -489.59601 -489.59601 -0.011320705 -0.0013642154 -0.049642003 0.017044105 -489.59601 0 881400 -489.59601 -489.59601 -0.001393417 -0.0033517452 -0.00095553917 0.00012703342 -489.59601 0 881500 -489.59601 -489.59601 -3.8552296e-05 -1.0249847e-05 -5.6833518e-05 -4.8573525e-05 -489.59601 0 881508 -489.59601 -489.59601 -3.9869915e-05 1.2096591e-05 -6.6228061e-05 -6.5478274e-05 -489.59601 0 Loop time of 20.8306 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.594832091 -489.596006002 -489.596006002 Force two-norm initial, final = 0.733844 7.48762e-08 Force max component initial, final = 0.665856 5.25752e-08 Final line search alpha, max atom move = 1 5.25752e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.036 | 19.036 | 19.036 | 0.0 | 91.39 Neigh | 0.40573 | 0.40573 | 0.40573 | 0.0 | 1.95 Comm | 0.41364 | 0.41364 | 0.41364 | 0.0 | 1.99 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.01 Other | | 0.9732 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881508 -489.55665 -489.55665 89.397819 -157.21519 -21.249444 446.65809 -489.55665 0 881600 -489.557 -489.557 2.7850544 5.8682055 3.4216586 -0.93470094 -489.557 0 881700 -489.557 -489.557 -5.7245486 -7.5183348 -5.6194655 -4.0358455 -489.557 0 881800 -489.557 -489.557 0.039981718 0.07823881 0.049838932 -0.0081325866 -489.557 0 881853 -489.557 -489.557 0.0084519996 -0.046890836 -0.012279616 0.084526451 -489.557 0 Loop time of 11.998 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.556651153 -489.557003591 -489.557003591 Force two-norm initial, final = 0.392897 7.95729e-05 Force max component initial, final = 0.354592 6.71023e-05 Final line search alpha, max atom move = 1 6.71023e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.739 | 10.739 | 10.739 | 0.0 | 89.51 Neigh | 0.44281 | 0.44281 | 0.44281 | 0.0 | 3.69 Comm | 0.34039 | 0.34039 | 0.34039 | 0.0 | 2.84 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.01 Other | | 0.4746 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 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 : 881853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881853 -489.55166 -489.55166 11.209961 -21.312181 -3.7829295 58.724992 -489.55166 0 881900 -489.55168 -489.55168 -0.37298082 -1.1838351 -6.5964698 6.6613625 -489.55168 0 882000 -489.55168 -489.55168 1.0900315 0.023043894 1.7517865 1.495264 -489.55168 0 882100 -489.55168 -489.55168 -0.022333389 -0.1334625 0.07143051 -0.0049681776 -489.55168 0 882200 -489.55168 -489.55168 -0.0018413472 0.00037740764 -0.0035807526 -0.0023206966 -489.55168 0 882300 -489.55168 -489.55168 -1.2921515e-07 3.0378971e-06 1.0191091e-06 -4.4446516e-06 -489.55168 0 882388 -489.55168 -489.55168 7.5878641e-09 -1.9602724e-09 9.198918e-09 1.5524947e-08 -489.55168 0 Loop time of 17.7808 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 = -489.551656081 -489.551683622 -489.551683622 Force two-norm initial, final = 0.0583957 1.48043e-11 Force max component initial, final = 0.0466237 1.23257e-11 Final line search alpha, max atom move = 1 1.23257e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.481 | 16.481 | 16.481 | 0.0 | 92.69 Neigh | 0.052409 | 0.052409 | 0.052409 | 0.0 | 0.29 Comm | 0.41637 | 0.41637 | 0.41637 | 0.0 | 2.34 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.01 Other | | 0.8295 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882388 -489.57992 -489.57992 -61.943846 117.96169 13.517337 -317.31056 -489.57992 0 882400 -489.58007 -489.58007 -37.490977 -53.72211 -7.7669693 -50.983852 -489.58007 0 882500 -489.58011 -489.58011 -2.9354225 6.4122525 -6.491906 -8.7266139 -489.58011 0 882600 -489.58012 -489.58012 0.10901767 -3.3478649 1.4353699 2.2395481 -489.58012 0 882700 -489.58012 -489.58012 2.1815266 1.5848541 -0.64114454 5.6008702 -489.58012 0 882800 -489.58012 -489.58012 -0.15309472 -0.027194544 -0.25541509 -0.17667451 -489.58012 0 882900 -489.58012 -489.58012 -0.00051450242 0.00035379998 -0.00099496128 -0.00090234597 -489.58012 0 883000 -489.58012 -489.58012 -1.6631783e-06 -1.235283e-05 -2.3028742e-05 3.0392038e-05 -489.58012 0 883100 -489.58012 -489.58012 -1.8419726e-07 -4.3445601e-08 -2.9535857e-07 -2.137876e-07 -489.58012 0 883140 -489.58012 -489.58012 -1.8003434e-07 -1.6673153e-07 -1.5812468e-07 -2.1524681e-07 -489.58012 0 Loop time of 25.5299 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 = -489.57992418 -489.580117747 -489.580117747 Force two-norm initial, final = 0.281468 3.2701e-10 Force max component initial, final = 0.251925 1.70895e-10 Final line search alpha, max atom move = 1 1.70895e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.237 | 23.237 | 23.237 | 0.0 | 91.02 Neigh | 0.5736 | 0.5736 | 0.5736 | 0.0 | 2.25 Comm | 0.4816 | 0.4816 | 0.4816 | 0.0 | 1.89 Output | 0.016737 | 0.016737 | 0.016737 | 0.0 | 0.07 Modify | 0.01805 | 0.01805 | 0.01805 | 0.0 | 0.07 Other | | 1.203 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70970 ave 70970 max 70970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70970 Ave neighs/atom = 611.81 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883140 -489.64113 -489.64113 -141.74834 243.18955 31.026385 -699.46096 -489.64113 0 883200 -489.64193 -489.64193 -23.643245 -8.3493305 -89.087731 26.507327 -489.64193 0 883300 -489.64197 -489.64197 -0.35721879 1.6992499 -0.43511552 -2.3357908 -489.64197 0 883400 -489.64197 -489.64197 -4.0661645 -1.5223405 -6.0046529 -4.6715001 -489.64197 0 883500 -489.64197 -489.64197 -1.4879745 -1.9065291 -1.9647182 -0.59267629 -489.64197 0 883600 -489.64197 -489.64197 0.065066805 0.93408287 -0.59679099 -0.14209146 -489.64197 0 883700 -489.64197 -489.64197 -0.050540014 0.067574064 -0.40645424 0.18726014 -489.64197 0 883800 -489.64197 -489.64197 0.0046619426 -0.046945294 -0.0332231 0.094154222 -489.64197 0 883900 -489.64197 -489.64197 -0.0031091588 -0.0037307015 -0.00047340995 -0.005123365 -489.64197 0 884000 -489.64197 -489.64197 2.2621838e-07 1.0116314e-06 -6.4964019e-07 3.1666393e-07 -489.64197 0 884100 -489.64197 -489.64197 8.5798387e-09 2.6614123e-08 3.1105963e-08 -3.1980569e-08 -489.64197 0 884104 -489.64197 -489.64197 -3.4420977e-08 -1.3231834e-08 -6.8493486e-08 -2.153761e-08 -489.64197 0 Loop time of 32.696 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.64112646 -489.641974479 -489.641974479 Force two-norm initial, final = 0.613096 5.83108e-11 Force max component initial, final = 0.555302 5.43726e-11 Final line search alpha, max atom move = 1 5.43726e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.696 | 29.696 | 29.696 | 0.0 | 90.83 Neigh | 0.76344 | 0.76344 | 0.76344 | 0.0 | 2.33 Comm | 0.53033 | 0.53033 | 0.53033 | 0.0 | 1.62 Output | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.00 Modify | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.07 Other | | 1.683 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884104 -489.73465 -489.73465 -211.74371 364.69804 49.039476 -1048.9686 -489.73465 0 884200 -489.73656 -489.73656 -28.564023 -18.342709 -36.774132 -30.575227 -489.73656 0 884300 -489.73658 -489.73658 -1.6564306 -1.6942124 -1.4286241 -1.8464554 -489.73658 0 884400 -489.73658 -489.73658 -0.12417356 -0.29029919 -0.045466882 -0.036754619 -489.73658 0 884500 -489.73658 -489.73658 0.063194224 0.28865507 -0.50197867 0.40290627 -489.73658 0 884600 -489.73658 -489.73658 -0.005257394 0.059214679 -0.096461467 0.021474606 -489.73658 0 884700 -489.73658 -489.73658 0.00014904613 0.001043822 0.00020017179 -0.00079685534 -489.73658 0 884800 -489.73658 -489.73658 5.5540354e-05 0.00036404109 0.00058108281 -0.00077850283 -489.73658 0 884900 -489.73658 -489.73658 -1.1792262e-06 -1.7902309e-06 -2.0274165e-06 2.7996889e-07 -489.73658 0 884901 -489.73658 -489.73658 2.8059142e-06 1.284958e-06 2.8902331e-08 7.1038824e-06 -489.73658 0 Loop time of 27.1409 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 = -489.734647028 -489.736582222 -489.736582222 Force two-norm initial, final = 0.919728 5.74855e-09 Force max component initial, final = 0.832684 5.63944e-09 Final line search alpha, max atom move = 1 5.63944e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.549 | 24.549 | 24.549 | 0.0 | 90.45 Neigh | 0.79096 | 0.79096 | 0.79096 | 0.0 | 2.91 Comm | 0.48761 | 0.48761 | 0.48761 | 0.0 | 1.80 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 0.01 Other | | 1.311 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884901 -489.85934 -489.85934 -279.7489 466.64129 73.82614 -1379.7141 -489.85934 0 885000 -489.8627 -489.8627 -43.819157 -111.15555 -7.2555405 -13.046384 -489.8627 0 885100 -489.86273 -489.86273 1.4817404 0.89464953 2.8874341 0.66313755 -489.86273 0 885200 -489.86273 -489.86273 -2.3044039 1.1882829 -4.2916963 -3.8097984 -489.86273 0 885300 -489.86273 -489.86273 0.014625843 -0.034131072 0.0019167765 0.076091824 -489.86273 0 885400 -489.86273 -489.86273 0.0063245188 0.006636986 0.0045843372 0.0077522333 -489.86273 0 885500 -489.86273 -489.86273 0.00012318043 0.00033061072 8.4566164e-05 -4.5635585e-05 -489.86273 0 885600 -489.86273 -489.86273 7.7009651e-07 8.5552532e-06 -8.5786237e-07 -5.3871013e-06 -489.86273 0 885700 -489.86273 -489.86273 9.2322526e-09 1.3616669e-08 -3.1101002e-09 1.7190189e-08 -489.86273 0 885741 -489.86273 -489.86273 -4.8333167e-09 -1.4641672e-08 -1.2877349e-09 1.4294569e-09 -489.86273 0 Loop time of 28.7506 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.859335246 -489.86273212 -489.86273212 Force two-norm initial, final = 1.20689 1.6704e-11 Force max component initial, final = 1.09505 1.16168e-11 Final line search alpha, max atom move = 1 1.16168e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.752 | 25.752 | 25.752 | 0.0 | 89.57 Neigh | 1.0329 | 1.0329 | 1.0329 | 0.0 | 3.59 Comm | 0.64612 | 0.64612 | 0.64612 | 0.0 | 2.25 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.022309 | 0.022309 | 0.022309 | 0.0 | 0.08 Other | | 1.297 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 612.224 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885741 -490.0134 -490.0134 -338.39528 553.69706 107.03659 -1675.9195 -490.0134 0 885800 -490.01828 -490.01828 34.407672 -54.009724 174.19431 -16.961576 -490.01828 0 885900 -490.01851 -490.01851 9.8909732 1.4508777 6.7525295 21.469512 -490.01851 0 886000 -490.01852 -490.01852 -0.1623988 1.4734809 0.15779178 -2.1184691 -490.01852 0 886100 -490.01852 -490.01852 1.2648103 0.69481875 1.8423364 1.2572759 -490.01852 0 886200 -490.01852 -490.01852 -0.35627467 -0.27125271 -0.63539882 -0.16217247 -490.01852 0 886300 -490.01852 -490.01852 0.02692593 0.090237771 -0.066980276 0.057520293 -490.01852 0 886400 -490.01852 -490.01852 0.0091696396 0.019436161 0.014728157 -0.0066553993 -490.01852 0 886500 -490.01852 -490.01852 -0.0026273317 0.0049142164 0.0020757143 -0.014871926 -490.01852 0 886600 -490.01852 -490.01852 2.8200675e-08 4.78154e-08 1.404553e-08 2.2741094e-08 -490.01852 0 886700 -490.01852 -490.01852 -4.7118181e-09 1.4170829e-08 -1.2808299e-08 -1.5497984e-08 -490.01852 0 886727 -490.01852 -490.01852 1.3049216e-08 -5.1470382e-09 8.7609472e-09 3.5533739e-08 -490.01852 0 Loop time of 33.713 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 = -490.013396869 -490.018515674 -490.018515674 Force two-norm initial, final = 1.46398 3.11577e-11 Force max component initial, final = 1.32986 2.81991e-11 Final line search alpha, max atom move = 1 2.81991e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.13 | 30.13 | 30.13 | 0.0 | 89.37 Neigh | 1.0863 | 1.0863 | 1.0863 | 0.0 | 3.22 Comm | 0.61233 | 0.61233 | 0.61233 | 0.0 | 1.82 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.00 Modify | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 0.01 Other | | 1.881 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886727 -490.19414 -490.19414 -392.74234 607.75048 144.41451 -1930.392 -490.19414 0 886800 -490.2009 -490.2009 -29.561492 -86.280333 41.77599 -44.180134 -490.2009 0 886900 -490.2011 -490.2011 -11.88311 -15.670539 -2.0091063 -17.969684 -490.2011 0 887000 -490.2011 -490.2011 0.97041458 1.2798928 0.75875936 0.87259155 -490.2011 0 887100 -490.2011 -490.2011 0.054558171 0.0054219356 0.13273884 0.02551374 -490.2011 0 887200 -490.2011 -490.2011 0.0019689717 0.0034105292 0.0023117741 0.0001846119 -490.2011 0 887252 -490.2011 -490.2011 -0.020775753 -0.029202422 0.0081664839 -0.04129132 -490.2011 0 Loop time of 18.5466 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.19414338 -490.201103982 -490.201103982 Force two-norm initial, final = 1.68092 4.1518e-05 Force max component initial, final = 1.53138 3.27606e-05 Final line search alpha, max atom move = 1 3.27606e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.374 | 16.374 | 16.374 | 0.0 | 88.29 Neigh | 0.93445 | 0.93445 | 0.93445 | 0.0 | 5.04 Comm | 0.42601 | 0.42601 | 0.42601 | 0.0 | 2.30 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.01 Other | | 0.8104 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887252 -490.39768 -490.39768 -434.67236 632.69555 190.70738 -2127.42 -490.39768 0 887300 -490.40577 -490.40577 -48.727263 -157.8202 -52.826473 64.464885 -490.40577 0 887400 -490.40637 -490.40637 -0.17875783 33.559855 -8.7045659 -25.391562 -490.40637 0 887500 -490.40639 -490.40639 3.9564819 7.0632026 4.6084046 0.19783841 -490.40639 0 887600 -490.40639 -490.40639 -2.5810183 -1.901437 1.5516929 -7.3933109 -490.40639 0 887700 -490.40639 -490.40639 0.019733429 0.071101252 -0.038776444 0.026875479 -490.40639 0 887800 -490.40639 -490.40639 -0.00052120252 -0.0030250736 -0.0031289236 0.0045903897 -490.40639 0 887900 -490.40639 -490.40639 -0.00010203735 -0.00020053417 -3.9516252e-05 -6.6061632e-05 -490.40639 0 888000 -490.40639 -490.40639 2.1914905e-06 5.1924045e-06 5.2910186e-06 -3.9089518e-06 -490.40639 0 888100 -490.40639 -490.40639 -2.8148391e-08 -1.606501e-08 -4.6496785e-08 -2.1883377e-08 -490.40639 0 888133 -490.40639 -490.40639 -1.3961139e-09 8.600636e-10 1.4476123e-10 -5.1931664e-09 -490.40639 0 Loop time of 30.5779 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.397684074 -490.406391896 -490.406391896 Force two-norm initial, final = 1.84724 6.80249e-12 Force max component initial, final = 1.68718 4.11916e-12 Final line search alpha, max atom move = 1 4.11916e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.356 | 27.356 | 27.356 | 0.0 | 89.46 Neigh | 1.108 | 1.108 | 1.108 | 0.0 | 3.62 Comm | 0.60401 | 0.60401 | 0.60401 | 0.0 | 1.98 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.002039 | 0.002039 | 0.002039 | 0.0 | 0.01 Other | | 1.508 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888133 -490.61849 -490.61849 -465.01573 621.19872 245.79351 -2262.0394 -490.61849 0 888200 -490.62837 -490.62837 15.078912 -29.983727 42.800299 32.420165 -490.62837 0 888300 -490.62859 -490.62859 17.236547 2.1018181 1.6086837 47.99914 -490.62859 0 888400 -490.6286 -490.6286 -0.29764876 -0.54665148 -0.14593535 -0.20035946 -490.6286 0 888500 -490.6286 -490.6286 0.31007744 -0.040274485 0.65464724 0.31585956 -490.6286 0 888600 -490.6286 -490.6286 0.0009926824 0.00020388083 0.0011565231 0.0016176432 -490.6286 0 888700 -490.6286 -490.6286 0.001554093 0.00075637968 0.0026408409 0.0012650585 -490.6286 0 888800 -490.6286 -490.6286 -1.9845736e-06 3.2876947e-05 -1.101129e-05 -2.7819378e-05 -490.6286 0 888807 -490.6286 -490.6286 1.2448996e-06 -2.465901e-05 9.8439788e-06 1.854973e-05 -490.6286 0 Loop time of 23.393 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.618493236 -490.628597002 -490.628597002 Force two-norm initial, final = 1.95736 3.15818e-08 Force max component initial, final = 1.79336 1.95386e-08 Final line search alpha, max atom move = 1 1.95386e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.822 | 20.822 | 20.822 | 0.0 | 89.01 Neigh | 0.92158 | 0.92158 | 0.92158 | 0.0 | 3.94 Comm | 0.48533 | 0.48533 | 0.48533 | 0.0 | 2.07 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.01 Other | | 1.162 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888807 -490.8491 -490.8491 -476.5353 567.51747 313.93878 -2311.0621 -490.8491 0 888900 -490.85993 -490.85993 34.503549 2.9346506 28.72716 71.848836 -490.85993 0 889000 -490.85997 -490.85997 5.1697846 3.1984736 7.4697907 4.8410895 -490.85997 0 889100 -490.85997 -490.85997 -0.024147789 -0.0077788999 0.083045614 -0.14771008 -490.85997 0 889200 -490.85997 -490.85997 -0.0027149809 0.002196913 -0.0045194652 -0.0058223907 -490.85997 0 889300 -490.85997 -490.85997 -0.0004502241 0.00052208167 -0.0023779395 0.00050518555 -490.85997 0 889343 -490.85997 -490.85997 0.00071520569 -5.7934652e-05 0.00082803738 0.0013755143 -490.85997 0 Loop time of 18.5597 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.849100316 -490.859974848 -490.859974848 Force two-norm initial, final = 1.99392 1.28451e-06 Force max component initial, final = 1.83161 1.09039e-06 Final line search alpha, max atom move = 1 1.09039e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.632 | 16.632 | 16.632 | 0.0 | 89.61 Neigh | 0.70565 | 0.70565 | 0.70565 | 0.0 | 3.80 Comm | 0.39501 | 0.39501 | 0.39501 | 0.0 | 2.13 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.12 Other | | 0.8052 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889343 -491.07993 -491.07993 -470.66182 457.96052 395.31616 -2265.2621 -491.07993 0 889400 -491.09031 -491.09031 -98.721091 -85.781805 -127.31298 -83.068493 -491.09031 0 889500 -491.0907 -491.0907 8.1916301 5.699764 3.5721008 15.303025 -491.0907 0 889600 -491.0907 -491.0907 -1.1783026 -2.443268 1.008831 -2.1004707 -491.0907 0 889700 -491.0907 -491.0907 0.13484309 0.032024804 -0.066738727 0.43924318 -491.0907 0 889800 -491.0907 -491.0907 -0.076956013 -0.16010116 -0.065984014 -0.0047828629 -491.0907 0 889900 -491.0907 -491.0907 0.00046115202 -0.0020018307 0.00073306549 0.0026522212 -491.0907 0 890000 -491.0907 -491.0907 5.2945608e-05 0.00015551203 5.5741062e-05 -5.2416272e-05 -491.0907 0 890100 -491.0907 -491.0907 1.309024e-06 -2.4141793e-05 2.4662106e-05 3.406759e-06 -491.0907 0 890140 -491.0907 -491.0907 2.2174224e-08 2.9839329e-07 -3.2262005e-07 9.0749427e-08 -491.0907 0 Loop time of 27.3973 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 = -491.07993262 -491.09070471 -491.09070471 Force two-norm initial, final = 1.94961 3.6568e-10 Force max component initial, final = 1.79471 2.55516e-10 Final line search alpha, max atom move = 1 2.55516e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.912 | 24.912 | 24.912 | 0.0 | 90.93 Neigh | 0.7136 | 0.7136 | 0.7136 | 0.0 | 2.60 Comm | 0.64365 | 0.64365 | 0.64365 | 0.0 | 2.35 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.022254 | 0.022254 | 0.022254 | 0.0 | 0.08 Other | | 1.105 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890140 -491.2996 -491.2996 -444.44127 289.57617 487.99422 -2110.8942 -491.2996 0 890200 -491.30892 -491.30892 -23.950858 -26.640498 -24.624626 -20.587451 -491.30892 0 890300 -491.30925 -491.30925 2.4726063 -2.1678019 3.4262667 6.159354 -491.30925 0 890400 -491.30926 -491.30926 -2.1350014 -1.9499734 -4.4718041 0.01677339 -491.30926 0 890500 -491.30926 -491.30926 -0.014378427 -0.15227203 0.079475408 0.02966134 -491.30926 0 890600 -491.30926 -491.30926 -0.0079342241 0.019338192 0.018120102 -0.061260967 -491.30926 0 890700 -491.30926 -491.30926 1.6055447e-06 -0.00066633916 0.00015716405 0.00051399175 -491.30926 0 890800 -491.30926 -491.30926 1.7355514e-06 5.9012614e-05 6.0874176e-05 -0.00011468014 -491.30926 0 890879 -491.30926 -491.30926 -2.1473467e-06 -1.5171697e-06 -1.5277255e-06 -3.3971449e-06 -491.30926 0 Loop time of 25.6434 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.299601033 -491.309256155 -491.309256155 Force two-norm initial, final = 1.81907 3.85296e-09 Force max component initial, final = 1.67187 2.6913e-09 Final line search alpha, max atom move = 1 2.6913e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.121 | 23.121 | 23.121 | 0.0 | 90.16 Neigh | 0.89196 | 0.89196 | 0.89196 | 0.0 | 3.48 Comm | 0.40732 | 0.40732 | 0.40732 | 0.0 | 1.59 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.01 Other | | 1.221 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9223 ave 9223 max 9223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890879 -491.49566 -491.49566 -391.85538 83.37047 588.78776 -1847.7244 -491.49566 0 890900 -491.50229 -491.50229 -35.163472 -36.327335 -10.525476 -58.637606 -491.50229 0 891000 -491.50328 -491.50328 0.22361242 0.7755521 -2.4050625 2.3003477 -491.50328 0 891100 -491.50329 -491.50329 2.5827537 4.3445849 1.6661218 1.7375545 -491.50329 0 891200 -491.50329 -491.50329 1.0175943 3.1110328 -0.6167861 0.55853624 -491.50329 0 891300 -491.50329 -491.50329 -0.059226979 0.52642842 -0.34944255 -0.35466681 -491.50329 0 891400 -491.50329 -491.50329 0.00011668286 0.00085470912 7.3932813e-05 -0.00057859336 -491.50329 0 891500 -491.50329 -491.50329 0.00013333168 0.00023347114 0.00017168719 -5.1632996e-06 -491.50329 0 891600 -491.50329 -491.50329 -5.2260943e-08 3.395236e-07 4.2000349e-07 -9.1630992e-07 -491.50329 0 891700 -491.50329 -491.50329 1.7953059e-09 3.1492969e-09 1.3459052e-09 8.9071544e-10 -491.50329 0 891764 -491.50329 -491.50329 6.6805632e-09 7.4697046e-09 2.9793018e-11 1.2542192e-08 -491.50329 0 Loop time of 30.3012 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.495658522 -491.503289536 -491.503289536 Force two-norm initial, final = 1.61472 1.17905e-11 Force max component initial, final = 1.46302 9.93327e-12 Final line search alpha, max atom move = 1 9.93327e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.574 | 27.574 | 27.574 | 0.0 | 91.00 Neigh | 0.74498 | 0.74498 | 0.74498 | 0.0 | 2.46 Comm | 0.70158 | 0.70158 | 0.70158 | 0.0 | 2.32 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 0.01 Other | | 1.278 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891764 -491.65623 -491.65623 -320.53124 -157.50774 690.56268 -1494.6487 -491.65623 0 891800 -491.66081 -491.66081 -76.989908 -33.216769 -321.62654 123.87359 -491.66081 0 891900 -491.66136 -491.66136 43.38631 39.556297 47.872754 42.72988 -491.66136 0 892000 -491.66137 -491.66137 1.8911051 -1.4441871 0.66790736 6.4495949 -491.66137 0 892100 -491.66137 -491.66137 2.1369399 7.6675104 0.28026838 -1.5369591 -491.66137 0 892200 -491.66138 -491.66138 -0.016061706 -0.024124882 -0.0085539235 -0.015506312 -491.66138 0 892300 -491.66138 -491.66138 -0.0018189506 -0.0015402489 -0.0021689676 -0.0017476354 -491.66138 0 892400 -491.66138 -491.66138 -4.5028352e-05 -7.8728777e-05 -1.2225483e-05 -4.4130794e-05 -491.66138 0 892500 -491.66138 -491.66138 1.001731e-07 9.1181923e-08 1.0379271e-07 1.0554467e-07 -491.66138 0 892527 -491.66138 -491.66138 -4.7824213e-09 -7.2250095e-09 4.347779e-09 -1.1470033e-08 -491.66138 0 Loop time of 26.5509 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.656234292 -491.661375066 -491.661375066 Force two-norm initial, final = 1.37035 3.24385e-11 Force max component initial, final = 1.18317 9.08165e-12 Final line search alpha, max atom move = 1 9.08165e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.459 | 23.459 | 23.459 | 0.0 | 88.36 Neigh | 1.106 | 1.106 | 1.106 | 0.0 | 4.17 Comm | 0.72531 | 0.72531 | 0.72531 | 0.0 | 2.73 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.08 Other | | 1.238 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892527 -491.77236 -491.77236 -237.07042 -414.7495 781.27914 -1077.7409 -491.77236 0 892600 -491.77506 -491.77506 -6.089222 11.952412 -30.714898 0.4948194 -491.77506 0 892700 -491.77513 -491.77513 -8.6423393 -9.7256805 1.1683365 -17.369674 -491.77513 0 892800 -491.77514 -491.77514 0.14635946 -0.41421221 -0.33110817 1.1843987 -491.77514 0 892900 -491.77514 -491.77514 -0.004289248 0.0091780063 0.00012251115 -0.022168261 -491.77514 0 893000 -491.77514 -491.77514 -9.1976196e-05 -5.8303437e-05 -0.00015792526 -5.9699893e-05 -491.77514 0 893100 -491.77514 -491.77514 -1.0021636e-07 2.2461383e-08 -3.7010355e-07 4.699308e-08 -491.77514 0 893146 -491.77514 -491.77514 -1.1593503e-08 -9.0823065e-08 6.970317e-08 -1.3660614e-08 -491.77514 0 Loop time of 21.7962 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.772355504 -491.77513818 -491.77513818 Force two-norm initial, final = 1.14177 1.71137e-10 Force max component initial, final = 0.85298 7.18823e-11 Final line search alpha, max atom move = 1 7.18823e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.51 | 19.51 | 19.51 | 0.0 | 89.51 Neigh | 0.83008 | 0.83008 | 0.83008 | 0.0 | 3.81 Comm | 0.53496 | 0.53496 | 0.53496 | 0.0 | 2.45 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.01 Other | | 0.9198 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 98 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 : 893146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893146 -491.83992 -491.83992 -136.30393 -644.4461 853.84376 -618.30946 -491.83992 0 893200 -491.84099 -491.84099 14.692872 -55.18593 43.443845 55.820701 -491.84099 0 893300 -491.84102 -491.84102 1.4231625 1.5850718 0.87765459 1.8067611 -491.84102 0 893400 -491.84102 -491.84102 0.11220363 0.19721716 0.081712348 0.057681394 -491.84102 0 893500 -491.84102 -491.84102 2.9507784e-05 0.0012280387 -0.0034284267 0.0022889113 -491.84102 0 893600 -491.84102 -491.84102 0.0010963081 -0.0050984655 0.0064896022 0.0018977875 -491.84102 0 893700 -491.84102 -491.84102 0.00042589188 0.00046066275 0.00048243814 0.00033457475 -491.84102 0 893800 -491.84102 -491.84102 7.0285567e-08 -1.9908137e-06 -2.2577678e-06 4.4594383e-06 -491.84102 0 893900 -491.84102 -491.84102 -7.2953135e-08 1.3590736e-07 -3.0381126e-07 -5.0955509e-08 -491.84102 0 894000 -491.84102 -491.84102 4.2654215e-08 3.1031619e-08 3.170023e-09 9.3761004e-08 -491.84102 0 894078 -491.84102 -491.84102 1.2861751e-09 7.6889946e-10 8.1326567e-10 2.2763601e-09 -491.84102 0 Loop time of 31.7636 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 = -491.839916199 -491.84102054 -491.84102054 Force two-norm initial, final = 0.992909 3.64182e-12 Force max component initial, final = 0.675685 1.80156e-12 Final line search alpha, max atom move = 1 1.80156e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.006 | 29.006 | 29.006 | 0.0 | 91.32 Neigh | 0.6618 | 0.6618 | 0.6618 | 0.0 | 2.08 Comm | 0.61555 | 0.61555 | 0.61555 | 0.0 | 1.94 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.022607 | 0.022607 | 0.022607 | 0.0 | 0.07 Other | | 1.458 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894078 -491.86091 -491.86091 -44.643518 -835.35641 892.21252 -190.78667 -491.86091 0 894100 -491.86125 -491.86125 4.6897438 1.5202349 0.70791198 11.841084 -491.86125 0 894200 -491.86126 -491.86126 -1.4113354 -5.0287003 -1.6595864 2.4542806 -491.86126 0 894300 -491.86126 -491.86126 2.4522823 -0.075806415 2.8456659 4.5869875 -491.86126 0 894400 -491.86126 -491.86126 -0.010337476 -0.67603203 0.38870123 0.25631837 -491.86126 0 894500 -491.86126 -491.86126 -0.44288085 -0.27826294 -0.15769885 -0.89268077 -491.86126 0 894576 -491.86126 -491.86126 9.3703898e-05 -0.00026597667 0.0017093441 -0.0011622557 -491.86126 0 Loop time of 16.9855 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.860905742 -491.861263635 -491.861263635 Force two-norm initial, final = 0.980731 4.2445e-06 Force max component initial, final = 0.705993 1.35204e-06 Final line search alpha, max atom move = 1 1.35204e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.579 | 15.579 | 15.579 | 0.0 | 91.72 Neigh | 0.26253 | 0.26253 | 0.26253 | 0.0 | 1.55 Comm | 0.39514 | 0.39514 | 0.39514 | 0.0 | 2.33 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.01 Other | | 0.7473 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 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 : 894576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894576 -491.84259 -491.84259 41.577422 -947.95319 894.9097 177.77576 -491.84259 0 894600 -491.84294 -491.84294 -24.070266 10.465677 -28.051831 -54.624646 -491.84294 0 894700 -491.84295 -491.84295 0.026712343 1.2966692 1.5285085 -2.7450406 -491.84295 0 894800 -491.84295 -491.84295 -0.49343363 -1.8705339 -0.59901505 0.98924805 -491.84295 0 894900 -491.84295 -491.84295 -0.0029380597 -0.034492436 -0.030095104 0.055773361 -491.84295 0 895000 -491.84295 -491.84295 -0.02114616 -0.023786784 -0.019794177 -0.019857519 -491.84295 0 895095 -491.84295 -491.84295 2.7995395e-05 -9.9305935e-06 3.1194456e-05 6.2722324e-05 -491.84295 0 Loop time of 17.4681 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.842589021 -491.842953778 -491.842953778 Force two-norm initial, final = 1.0425 3.15487e-07 Force max component initial, final = 0.750081 7.36662e-08 Final line search alpha, max atom move = 1 7.36662e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.097 | 16.097 | 16.097 | 0.0 | 92.15 Neigh | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.69 Comm | 0.39133 | 0.39133 | 0.39133 | 0.0 | 2.24 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.01 Other | | 0.8571 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 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 : 895095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895095 -491.79593 -491.79593 104.79234 -993.16379 857.98927 449.55154 -491.79593 0 895100 -491.79649 -491.79649 -68.697416 -72.498114 73.690089 -207.28422 -491.79649 0 895200 -491.79665 -491.79665 -4.0380731 -8.633507 -18.161559 14.680847 -491.79665 0 895300 -491.79665 -491.79665 1.6101683 2.6468902 1.806624 0.37699054 -491.79665 0 895400 -491.79665 -491.79665 0.51538656 -0.23081723 0.70672644 1.0702505 -491.79665 0 895500 -491.79665 -491.79665 -0.018342484 -0.11670157 -0.025914659 0.087588775 -491.79665 0 895600 -491.79665 -491.79665 -0.00035892152 -3.6995055e-06 -0.0025076675 0.0014346024 -491.79665 0 895700 -491.79665 -491.79665 -0.00038128335 -0.00016805614 -0.00073681478 -0.00023897912 -491.79665 0 895800 -491.79665 -491.79665 -1.0376257e-06 -6.8734369e-06 4.7031454e-06 -9.425857e-07 -491.79665 0 895900 -491.79665 -491.79665 -7.1583417e-08 -1.2401487e-07 -3.0123008e-08 -6.0612368e-08 -491.79665 0 896000 -491.79665 -491.79665 3.3683804e-09 1.1712238e-09 -9.5813529e-09 1.851527e-08 -491.79665 0 896049 -491.79665 -491.79665 -3.0608027e-09 -4.7761876e-11 -3.563252e-09 -5.5713944e-09 -491.79665 0 Loop time of 32.2577 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.795932666 -491.796654126 -491.796654126 Force two-norm initial, final = 1.10461 6.77598e-12 Force max component initial, final = 0.785872 4.40826e-12 Final line search alpha, max atom move = 1 4.40826e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.786 | 29.786 | 29.786 | 0.0 | 92.34 Neigh | 0.43115 | 0.43115 | 0.43115 | 0.0 | 1.34 Comm | 0.5452 | 0.5452 | 0.5452 | 0.0 | 1.69 Output | 0.061748 | 0.061748 | 0.061748 | 0.0 | 0.19 Modify | 0.022624 | 0.022624 | 0.022624 | 0.0 | 0.07 Other | | 1.411 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 896049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896049 -491.73305 -491.73305 141.40656 -967.78398 783.4963 608.50736 -491.73305 0 896100 -491.73406 -491.73406 -4.154904 -7.2221927 -5.1262624 -0.11625691 -491.73406 0 896200 -491.73408 -491.73408 -1.5170626 -1.050319 -1.1318545 -2.3690144 -491.73408 0 896300 -491.73408 -491.73408 -1.4649566 -2.9014558 -0.82966257 -0.66375159 -491.73408 0 896400 -491.73408 -491.73408 -0.34163247 -0.45938052 -0.22667218 -0.3388447 -491.73408 0 896500 -491.73408 -491.73408 -0.025382239 -0.050575078 -0.0074599556 -0.018111683 -491.73408 0 896600 -491.73408 -491.73408 -8.2087149e-05 -7.8930909e-05 -7.9547725e-05 -8.7782814e-05 -491.73408 0 896700 -491.73408 -491.73408 -1.3984878e-06 1.1901467e-06 -5.9461561e-06 5.6054612e-07 -491.73408 0 896800 -491.73408 -491.73408 1.3056107e-07 6.8194716e-08 1.9829311e-07 1.2519538e-07 -491.73408 0 896900 -491.73408 -491.73408 1.3017434e-08 -3.3270688e-09 2.0133734e-08 2.2245636e-08 -491.73408 0 896969 -491.73408 -491.73408 -1.7877227e-09 -8.3376953e-10 -5.2232293e-09 6.9383066e-10 -491.73408 0 Loop time of 31.1387 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 = -491.73304708 -491.734084156 -491.734084156 Force two-norm initial, final = 1.10903 5.94523e-12 Force max component initial, final = 0.765832 4.13236e-12 Final line search alpha, max atom move = 1 4.13236e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.383 | 28.383 | 28.383 | 0.0 | 91.15 Neigh | 0.50479 | 0.50479 | 0.50479 | 0.0 | 1.62 Comm | 0.7392 | 0.7392 | 0.7392 | 0.0 | 2.37 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.01843 | 0.01843 | 0.01843 | 0.0 | 0.06 Other | | 1.492 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 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 : 896969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896969 -491.66524 -491.66524 150.27549 -885.14518 675.68054 660.2911 -491.66524 0 897000 -491.66628 -491.66628 -28.672641 -69.433759 48.359886 -64.94405 -491.66628 0 897100 -491.66635 -491.66635 -0.064450206 1.8696832 -4.1989046 2.1358707 -491.66635 0 897200 -491.66635 -491.66635 -0.011950165 -0.71535302 0.79548146 -0.11597894 -491.66635 0 897300 -491.66635 -491.66635 0.46544087 0.57771389 0.78880977 0.029798951 -491.66635 0 897400 -491.66635 -491.66635 -0.041511541 -0.059417157 -0.018744819 -0.046372648 -491.66635 0 897500 -491.66635 -491.66635 0.002268898 0.0033335154 0.0031917111 0.00028146756 -491.66635 0 897600 -491.66635 -491.66635 2.2534575e-05 -8.7467781e-05 -0.00012766762 0.00028273913 -491.66635 0 897700 -491.66635 -491.66635 -3.8116473e-06 6.2966689e-06 -1.3933667e-05 -3.7979433e-06 -491.66635 0 897769 -491.66635 -491.66635 8.4976925e-09 -1.3659086e-08 1.6525701e-08 2.2626463e-08 -491.66635 0 Loop time of 27.3263 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.665240286 -491.666350721 -491.666350721 Force two-norm initial, final = 1.0399 2.50447e-11 Force max component initial, final = 0.700491 1.79047e-11 Final line search alpha, max atom move = 1 1.79047e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.677 | 24.677 | 24.677 | 0.0 | 90.30 Neigh | 0.78485 | 0.78485 | 0.78485 | 0.0 | 2.87 Comm | 0.50853 | 0.50853 | 0.50853 | 0.0 | 1.86 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.00 Modify | 0.018209 | 0.018209 | 0.018209 | 0.0 | 0.07 Other | | 1.338 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897769 -491.60206 -491.60206 139.53663 -744.81046 546.01866 617.40169 -491.60206 0 897800 -491.60293 -491.60293 8.2649082 11.314718 -2.3519124 15.831919 -491.60293 0 897900 -491.60299 -491.60299 -2.0264205 -0.21423385 -3.7213077 -2.14372 -491.60299 0 898000 -491.60299 -491.60299 -0.74127732 -1.978109 -0.37036515 0.12464218 -491.60299 0 898100 -491.60299 -491.60299 -1.3435613 -1.858476 -1.6156694 -0.55653836 -491.60299 0 898200 -491.60299 -491.60299 0.043440561 0.11852665 -0.15127343 0.16306847 -491.60299 0 898300 -491.60299 -491.60299 0.00090444139 0.00085712219 0.00031139681 0.0015448052 -491.60299 0 898400 -491.60299 -491.60299 1.1204133e-06 2.525925e-06 -8.3577749e-07 1.6710926e-06 -491.60299 0 898500 -491.60299 -491.60299 2.0588168e-08 1.6321607e-08 4.7544675e-08 -2.1017799e-09 -491.60299 0 898600 -491.60299 -491.60299 -5.5736521e-10 4.8029003e-10 1.2570519e-10 -2.2780908e-09 -491.60299 0 898625 -491.60299 -491.60299 6.2123604e-09 1.4872539e-08 -3.6485359e-09 7.4130776e-09 -491.60299 0 Loop time of 28.8734 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.602064315 -491.6029919 -491.6029919 Force two-norm initial, final = 0.894829 1.36566e-11 Force max component initial, final = 0.589481 1.1775e-11 Final line search alpha, max atom move = 1 1.1775e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.421 | 26.421 | 26.421 | 0.0 | 91.50 Neigh | 0.37478 | 0.37478 | 0.37478 | 0.0 | 1.30 Comm | 0.4989 | 0.4989 | 0.4989 | 0.0 | 1.73 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.02229 | 0.02229 | 0.02229 | 0.0 | 0.08 Other | | 1.556 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898625 -491.55085 -491.55085 113.10634 -567.16462 404.54684 501.9368 -491.55085 0 898700 -491.55144 -491.55144 -11.106725 2.6769257 -15.398702 -20.5984 -491.55144 0 898800 -491.55145 -491.55145 0.93075982 0.03929942 2.0476477 0.70533235 -491.55145 0 898900 -491.55145 -491.55145 0.26694436 -0.021609559 0.62392312 0.19851951 -491.55145 0 899000 -491.55145 -491.55145 0.0011564289 0.0077290584 -0.0093570892 0.0050973175 -491.55145 0 899100 -491.55145 -491.55145 2.3766393e-07 2.9258347e-06 1.7220221e-06 -3.934865e-06 -491.55145 0 899200 -491.55145 -491.55145 -3.657843e-08 -8.1996421e-08 6.2646219e-08 -9.0385089e-08 -491.55145 0 899300 -491.55145 -491.55145 2.3901951e-09 -4.4745636e-09 -2.8518069e-09 1.4496956e-08 -491.55145 0 899331 -491.55145 -491.55145 -1.1963569e-09 -3.1715719e-09 1.4150597e-10 -5.5900481e-10 -491.55145 0 Loop time of 23.8491 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.550845258 -491.551445735 -491.551445735 Force two-norm initial, final = 0.69297 4.82454e-12 Force max component initial, final = 0.448918 2.511e-12 Final line search alpha, max atom move = 1 2.511e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.814 | 21.814 | 21.814 | 0.0 | 91.47 Neigh | 0.4474 | 0.4474 | 0.4474 | 0.0 | 1.88 Comm | 0.35657 | 0.35657 | 0.35657 | 0.0 | 1.50 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.01 Other | | 1.229 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 899331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899331 -491.51676 -491.51676 75.433377 -365.10303 254.76039 336.64277 -491.51676 0 899400 -491.51703 -491.51703 -16.201726 -29.104125 -19.375601 -0.12545279 -491.51703 0 899500 -491.51703 -491.51703 0.15451971 -0.32954866 0.64082607 0.15228171 -491.51703 0 899600 -491.51703 -491.51703 0.054734952 0.072936826 0.098062887 -0.0067948585 -491.51703 0 899700 -491.51703 -491.51703 -0.0040286108 0.052586133 -0.068723657 0.0040516911 -491.51703 0 899788 -491.51703 -491.51703 1.478101e-05 6.6850645e-06 1.8321513e-05 1.9336452e-05 -491.51703 0 Loop time of 15.6522 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.51676448 -491.517033086 -491.517033086 Force two-norm initial, final = 0.451041 4.28966e-08 Force max component initial, final = 0.289002 1.53054e-08 Final line search alpha, max atom move = 1 1.53054e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.125 | 14.125 | 14.125 | 0.0 | 90.24 Neigh | 0.50098 | 0.50098 | 0.50098 | 0.0 | 3.20 Comm | 0.33084 | 0.33084 | 0.33084 | 0.0 | 2.11 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.01 Other | | 0.6945 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899788 -491.50291 -491.50291 31.372965 -143.17764 100.66732 136.62922 -491.50291 0 899800 -491.50295 -491.50295 -31.156784 1.2239629 -86.284033 -8.4102813 -491.50295 0 899900 -491.50296 -491.50296 0.31375908 2.404129 -0.79846078 -0.664391 -491.50296 0 900000 -491.50296 -491.50296 -0.9027937 -0.40141787 -0.31506363 -1.9918996 -491.50296 0 900100 -491.50296 -491.50296 -0.059919978 -0.084171616 -0.17643873 0.080850412 -491.50296 0 900200 -491.50296 -491.50296 -0.07314403 -0.028038042 -0.13639899 -0.054995062 -491.50296 0 900300 -491.50296 -491.50296 -2.890712e-06 -3.1744655e-05 8.5422034e-07 2.2218298e-05 -491.50296 0 900320 -491.50296 -491.50296 6.3893629e-06 -2.8918817e-05 6.5421535e-05 -1.733463e-05 -491.50296 0 Loop time of 17.7199 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.502906508 -491.502956801 -491.502956801 Force two-norm initial, final = 0.180179 7.76991e-08 Force max component initial, final = 0.113339 5.17868e-08 Final line search alpha, max atom move = 1 5.17868e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.299 | 16.299 | 16.299 | 0.0 | 91.98 Neigh | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.68 Comm | 0.37529 | 0.37529 | 0.37529 | 0.0 | 2.12 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.01 Other | | 0.9228 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 900320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900320 -491.51042 -491.51042 -14.523201 79.732669 -52.996748 -70.305523 -491.51042 0 900400 -491.51044 -491.51044 -0.35078522 0.6190799 -1.4942922 -0.17714341 -491.51044 0 900500 -491.51044 -491.51044 -0.36549767 0.85748344 -0.26786265 -1.6861138 -491.51044 0 900600 -491.51044 -491.51044 -0.10472596 0.35172788 -0.32557252 -0.34033324 -491.51044 0 900700 -491.51044 -491.51044 -0.01445506 0.12811157 -0.065268352 -0.1062084 -491.51044 0 900800 -491.51044 -491.51044 2.5134076e-05 0.00011590121 -4.6969224e-05 6.4702414e-06 -491.51044 0 900900 -491.51044 -491.51044 -2.889529e-07 -3.8319538e-07 -2.158252e-07 -2.6783811e-07 -491.51044 0 901000 -491.51044 -491.51044 1.3281249e-08 1.9715231e-08 4.9893353e-09 1.5139181e-08 -491.51044 0 901100 -491.51044 -491.51044 3.1549352e-08 4.2326591e-08 9.5399451e-09 4.2781519e-08 -491.51044 0 901101 -491.51044 -491.51044 -4.0707636e-09 2.5115694e-08 -1.449882e-08 -2.2829165e-08 -491.51044 0 Loop time of 26.064 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 = -491.510417364 -491.510436884 -491.510436884 Force two-norm initial, final = 0.0973173 3.00289e-11 Force max component initial, final = 0.0631173 1.98812e-11 Final line search alpha, max atom move = 1 1.98812e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.283 | 24.283 | 24.283 | 0.0 | 93.17 Neigh | 0.12798 | 0.12798 | 0.12798 | 0.0 | 0.49 Comm | 0.36947 | 0.36947 | 0.36947 | 0.0 | 1.42 Output | 0.020818 | 0.020818 | 0.020818 | 0.0 | 0.08 Modify | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.01 Other | | 1.261 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 901101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901101 -491.53863 -491.53863 -57.649982 299.98444 -202.4933 -270.44109 -491.53863 0 901200 -491.53881 -491.53881 0.28068142 -0.07597839 0.6650348 0.25298784 -491.53881 0 901300 -491.53881 -491.53881 0.06966308 0.48080233 -0.30674346 0.034930366 -491.53881 0 901400 -491.53881 -491.53881 -0.054988203 -0.067328377 -0.011454423 -0.086181808 -491.53881 0 901500 -491.53881 -491.53881 -0.00012077665 -0.0017651178 0.000321088 0.0010816998 -491.53881 0 901600 -491.53881 -491.53881 8.5541331e-08 8.5030289e-07 7.0089838e-07 -1.2945773e-06 -491.53881 0 901602 -491.53881 -491.53881 5.8130438e-07 1.0239971e-06 9.1362958e-08 6.2855314e-07 -491.53881 0 Loop time of 16.9888 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 = -491.53862621 -491.538808645 -491.538808645 Force two-norm initial, final = 0.36538 1.58587e-09 Force max component initial, final = 0.237469 8.10489e-10 Final line search alpha, max atom move = 1 8.10489e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.497 | 15.497 | 15.497 | 0.0 | 91.22 Neigh | 0.3882 | 0.3882 | 0.3882 | 0.0 | 2.29 Comm | 0.43629 | 0.43629 | 0.43629 | 0.0 | 2.57 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.01 Other | | 0.666 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 901602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901602 -491.58501 -491.58501 -93.016319 505.69041 -347.44919 -437.29017 -491.58501 0 901700 -491.58549 -491.58549 -2.7025828 -9.1831155 1.883185 -0.80781798 -491.58549 0 901800 -491.58549 -491.58549 -0.1774179 -0.91688314 0.1126258 0.27200364 -491.58549 0 901900 -491.58549 -491.58549 -0.13625953 -0.13057231 -0.22103393 -0.057172349 -491.58549 0 902000 -491.58549 -491.58549 0.13602438 0.1933485 0.067379929 0.14734472 -491.58549 0 902100 -491.58549 -491.58549 0.00044950697 0.00067258178 0.00062376106 5.217806e-05 -491.58549 0 902200 -491.58549 -491.58549 2.9548815e-07 1.1744139e-06 -1.3369554e-07 -1.5425392e-07 -491.58549 0 902246 -491.58549 -491.58549 1.0975718e-08 3.9376556e-08 2.5093182e-09 -8.9587203e-09 -491.58549 0 Loop time of 21.6237 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.585012797 -491.58549395 -491.58549395 Force two-norm initial, final = 0.608431 1.6694e-10 Force max component initial, final = 0.400293 4.02421e-11 Final line search alpha, max atom move = 1 4.02421e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.7 | 19.7 | 19.7 | 0.0 | 91.10 Neigh | 0.43146 | 0.43146 | 0.43146 | 0.0 | 2.00 Comm | 0.29188 | 0.29188 | 0.29188 | 0.0 | 1.35 Output | 0.020756 | 0.020756 | 0.020756 | 0.0 | 0.10 Modify | 0.021764 | 0.021764 | 0.021764 | 0.0 | 0.10 Other | | 1.158 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 902246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902246 -491.64503 -491.64503 -127.53539 680.39455 -492.48763 -570.51309 -491.64503 0 902300 -491.64583 -491.64583 0.41681732 -21.444387 3.1223998 19.572439 -491.64583 0 902400 -491.64585 -491.64585 0.98621329 -0.38927216 2.5310905 0.81682155 -491.64585 0 902500 -491.64585 -491.64585 0.16362347 -0.37161154 -0.34553528 1.2080172 -491.64585 0 902600 -491.64585 -491.64585 -0.021959635 -0.019032797 -0.018057002 -0.028789107 -491.64585 0 902700 -491.64585 -491.64585 -0.00018079196 -0.0052378123 0.0021939628 0.0025014735 -491.64585 0 902796 -491.64585 -491.64585 -0.0002982998 -0.0012779224 0.00021664669 0.00016637629 -491.64585 0 Loop time of 18.7185 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.645029422 -491.645845693 -491.645845693 Force two-norm initial, final = 0.818437 1.04632e-06 Force max component initial, final = 0.538555 1.01119e-06 Final line search alpha, max atom move = 1 1.01119e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.989 | 16.989 | 16.989 | 0.0 | 90.76 Neigh | 0.41004 | 0.41004 | 0.41004 | 0.0 | 2.19 Comm | 0.51707 | 0.51707 | 0.51707 | 0.0 | 2.76 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.01 Other | | 0.8011 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902796 -491.71198 -491.71198 -142.58777 829.20697 -620.74292 -636.22736 -491.71198 0 902800 -491.71263 -491.71263 269.36577 130.2113 5.5288174 672.3572 -491.71263 0 902900 -491.71303 -491.71303 1.0239218 13.55186 -16.232326 5.7522312 -491.71303 0 903000 -491.71303 -491.71303 1.0499048 0.70304511 1.3333642 1.1133051 -491.71303 0 903100 -491.71303 -491.71303 0.6524083 0.99365118 0.61182297 0.35175075 -491.71303 0 903200 -491.71303 -491.71303 0.31909673 0.34878763 0.528425 0.08007755 -491.71303 0 903300 -491.71303 -491.71303 -0.00067384427 0.0019765182 -0.0021916505 -0.0018064005 -491.71303 0 903400 -491.71303 -491.71303 4.7906582e-05 1.2470362e-05 0.00010084121 3.0408171e-05 -491.71303 0 903500 -491.71303 -491.71303 -1.2689846e-07 1.491154e-07 2.7394202e-06 -3.269231e-06 -491.71303 0 903600 -491.71303 -491.71303 -2.9737742e-08 -4.7424864e-08 2.7124986e-09 -4.450086e-08 -491.71303 0 903632 -491.71303 -491.71303 1.8878103e-09 -5.1811024e-09 -1.2500442e-10 1.0969538e-08 -491.71303 0 Loop time of 28.5381 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.711982864 -491.713033657 -491.713033657 Force two-norm initial, final = 0.977295 1.0636e-11 Force max component initial, final = 0.656297 8.6829e-12 Final line search alpha, max atom move = 1 8.6829e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.555 | 25.555 | 25.555 | 0.0 | 89.55 Neigh | 1.0277 | 1.0277 | 1.0277 | 0.0 | 3.60 Comm | 0.56247 | 0.56247 | 0.56247 | 0.0 | 1.97 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.08 Other | | 1.37 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903632 -491.77705 -491.77705 -134.75656 930.30213 -728.78469 -605.78712 -491.77705 0 903700 -491.77808 -491.77808 -14.985953 -27.927335 -7.5764266 -9.454098 -491.77808 0 903800 -491.7781 -491.7781 -5.8655499 -1.926462 -8.3590959 -7.3110917 -491.7781 0 903900 -491.7781 -491.7781 0.36626029 -0.17875477 0.20214451 1.0753911 -491.7781 0 904000 -491.7781 -491.7781 0.001084134 -0.011492758 0.012539376 0.0022057835 -491.7781 0 904100 -491.7781 -491.7781 1.1799604e-05 0.000606452 -7.3736009e-06 -0.00056367958 -491.7781 0 904200 -491.7781 -491.7781 4.4125198e-06 5.3309823e-06 5.988935e-06 1.917642e-06 -491.7781 0 904300 -491.7781 -491.7781 4.0217594e-08 2.3998998e-08 1.2629576e-07 -2.9641975e-08 -491.7781 0 904313 -491.7781 -491.7781 -4.792242e-08 -2.5710651e-08 -7.0551475e-08 -4.7505136e-08 -491.7781 0 Loop time of 23.1654 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.777052874 -491.778102147 -491.778102147 Force two-norm initial, final = 1.06401 9.10417e-11 Force max component initial, final = 0.736252 5.58468e-11 Final line search alpha, max atom move = 1 5.58468e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.1 | 21.1 | 21.1 | 0.0 | 91.08 Neigh | 0.56411 | 0.56411 | 0.56411 | 0.0 | 2.44 Comm | 0.64544 | 0.64544 | 0.64544 | 0.0 | 2.79 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.01 Other | | 0.8541 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904313 -491.82948 -491.82948 -108.36279 980.6265 -815.64419 -490.07068 -491.82948 0 904400 -491.83028 -491.83028 16.74842 21.848892 20.239368 8.1569996 -491.83028 0 904500 -491.83028 -491.83028 -2.6457301 0.71737168 -3.9997009 -4.6548611 -491.83028 0 904600 -491.83028 -491.83028 -0.20176851 -0.22806191 -0.16984254 -0.20740108 -491.83028 0 904700 -491.83028 -491.83028 -0.00095143932 -0.030944735 0.032314632 -0.0042242157 -491.83028 0 904800 -491.83028 -491.83028 -1.6905283e-06 1.3586266e-08 -3.4197464e-05 2.9112292e-05 -491.83028 0 904900 -491.83028 -491.83028 -2.3290433e-07 -2.0961061e-07 -2.650302e-07 -2.2407219e-07 -491.83028 0 905000 -491.83028 -491.83028 -3.335614e-08 -2.3847253e-08 -9.4168061e-08 1.7946894e-08 -491.83028 0 905012 -491.83028 -491.83028 -4.295851e-09 1.1219034e-08 -2.5273825e-08 1.1672376e-09 -491.83028 0 Loop time of 24.0748 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.829475395 -491.830283741 -491.830283741 Force two-norm initial, final = 1.08956 2.50157e-11 Force max component initial, final = 0.776021 2.00058e-11 Final line search alpha, max atom move = 1 2.00058e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.771 | 21.771 | 21.771 | 0.0 | 90.43 Neigh | 0.75845 | 0.75845 | 0.75845 | 0.0 | 3.15 Comm | 0.52832 | 0.52832 | 0.52832 | 0.0 | 2.19 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.022049 | 0.022049 | 0.022049 | 0.0 | 0.09 Other | | 0.9941 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905012 -491.85748 -491.85748 -52.033877 965.33264 -868.56526 -252.86901 -491.85748 0 905100 -491.85792 -491.85792 -9.4188086 -14.591848 -5.685349 -7.979229 -491.85792 0 905200 -491.85792 -491.85792 -0.29881374 -0.64916573 -0.005771917 -0.24150358 -491.85792 0 905300 -491.85792 -491.85792 -0.0036224891 0.013327265 0.0013132931 -0.025508025 -491.85792 0 905400 -491.85792 -491.85792 0.0040463704 0.0026400904 0.0045813303 0.0049176904 -491.85792 0 905500 -491.85792 -491.85792 -2.6023288e-08 7.3656915e-08 -7.9468367e-08 -7.2258412e-08 -491.85792 0 905592 -491.85792 -491.85792 -3.3472936e-08 -9.9716043e-09 -5.6801346e-08 -3.3645859e-08 -491.85792 0 Loop time of 19.5973 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.857480425 -491.857920569 -491.857920569 Force two-norm initial, final = 1.04945 5.65934e-11 Force max component initial, final = 0.763872 4.4962e-11 Final line search alpha, max atom move = 1 4.4962e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.83 | 17.83 | 17.83 | 0.0 | 90.98 Neigh | 0.37469 | 0.37469 | 0.37469 | 0.0 | 1.91 Comm | 0.31754 | 0.31754 | 0.31754 | 0.0 | 1.62 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.01 Other | | 1.074 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 905592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905592 -491.84958 -491.84958 20.232896 873.40463 -894.70356 81.997613 -491.84958 0 905600 -491.84986 -491.84986 20.821381 -49.539266 58.330838 53.672572 -491.84986 0 905700 -491.84987 -491.84987 0.16266931 3.9785808 -1.4975963 -1.9929766 -491.84987 0 905800 -491.84988 -491.84988 0.68904491 -5.3991994 0.15452074 7.3118134 -491.84988 0 905900 -491.84988 -491.84988 -0.219359 1.7079395 -2.1462803 -0.21973627 -491.84988 0 906000 -491.84988 -491.84988 -0.069724429 0.20144045 -0.51092339 0.10030966 -491.84988 0 906100 -491.84988 -491.84988 0.20899 0.35744613 0.084464876 0.185059 -491.84988 0 906200 -491.84988 -491.84988 -0.021071998 -0.028349892 0.017015227 -0.051881329 -491.84988 0 906300 -491.84988 -491.84988 0.0061283895 -0.014465674 0.015742671 0.017108171 -491.84988 0 906400 -491.84988 -491.84988 -8.3846853e-08 -1.160949e-07 -4.6724262e-07 3.3179696e-07 -491.84988 0 906500 -491.84988 -491.84988 -6.258146e-08 -9.2268874e-08 2.0736477e-08 -1.1621198e-07 -491.84988 0 906600 -491.84988 -491.84988 2.2665882e-09 1.2199434e-09 1.9177444e-09 3.6620766e-09 -491.84988 0 906648 -491.84988 -491.84988 -3.9060996e-09 2.8317282e-10 -7.1844479e-09 -4.8170237e-09 -491.84988 0 Loop time of 35.0011 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.849580245 -491.849877013 -491.849877013 Force two-norm initial, final = 0.992185 7.06413e-12 Force max component initial, final = 0.707963 5.68709e-12 Final line search alpha, max atom move = 1 5.68709e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.306 | 32.306 | 32.306 | 0.0 | 92.30 Neigh | 0.09308 | 0.09308 | 0.09308 | 0.0 | 0.27 Comm | 0.79649 | 0.79649 | 0.79649 | 0.0 | 2.28 Output | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.00 Modify | 0.0024536 | 0.0024536 | 0.0024536 | 0.0 | 0.01 Other | | 1.802 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 906648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906648 -491.79707 -491.79707 109.23165 710.73471 -887.21335 504.1736 -491.79707 0 906700 -491.79785 -491.79785 -12.799219 24.644213 -34.103813 -28.938058 -491.79785 0 906800 -491.79787 -491.79787 1.8324167 0.65691487 1.6709426 3.1693925 -491.79787 0 906900 -491.79787 -491.79787 -1.4598131 -2.6579331 -1.6987423 -0.022763961 -491.79787 0 907000 -491.79787 -491.79787 -1.0372942 -0.61685924 -0.39045086 -2.1045725 -491.79787 0 907100 -491.79787 -491.79787 -0.061526756 0.034532242 -0.23611379 0.017001279 -491.79787 0 907200 -491.79787 -491.79787 -0.038817154 0.10006444 -0.00073847352 -0.21577743 -491.79787 0 907300 -491.79787 -491.79787 -0.048723712 -0.052700585 -0.081057837 -0.012412713 -491.79787 0 907400 -491.79787 -491.79787 -6.6323244e-05 -0.00052336271 -0.00042935121 0.00075374419 -491.79787 0 907500 -491.79787 -491.79787 1.595846e-06 2.7434864e-07 6.5511608e-07 3.8580731e-06 -491.79787 0 907528 -491.79787 -491.79787 -2.733783e-07 1.4816817e-07 -7.2660414e-07 -2.4169894e-07 -491.79787 0 Loop time of 29.7476 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.797066551 -491.797870593 -491.797870593 Force two-norm initial, final = 0.99424 6.20177e-10 Force max component initial, final = 0.702043 5.75193e-10 Final line search alpha, max atom move = 1 5.75193e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.293 | 27.293 | 27.293 | 0.0 | 91.75 Neigh | 0.4635 | 0.4635 | 0.4635 | 0.0 | 1.56 Comm | 0.61302 | 0.61302 | 0.61302 | 0.0 | 2.06 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0020602 | 0.0020602 | 0.0020602 | 0.0 | 0.01 Other | | 1.376 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 907528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907528 -491.69584 -491.69584 208.68808 490.60115 -836.6352 972.09829 -491.69584 0 907600 -491.69807 -491.69807 14.139201 82.377514 -0.83200911 -39.1279 -491.69807 0 907700 -491.6981 -491.6981 5.0345174 5.5850775 2.4337078 7.0847668 -491.6981 0 907800 -491.6981 -491.6981 -0.022927275 0.15053784 0.022239634 -0.2415593 -491.6981 0 907900 -491.6981 -491.6981 0.027878231 0.081600572 0.084261266 -0.082227144 -491.6981 0 908000 -491.6981 -491.6981 0.00048527922 0.0006496762 0.0007588528 4.7308657e-05 -491.6981 0 908100 -491.6981 -491.6981 2.0681083e-07 2.268166e-07 1.3505937e-07 2.5855653e-07 -491.6981 0 908200 -491.6981 -491.6981 1.3736426e-09 9.5833676e-10 -2.9308226e-09 6.0934138e-09 -491.6981 0 908256 -491.6981 -491.6981 2.1330671e-09 2.3110709e-09 3.17976e-09 9.0837028e-10 -491.6981 0 Loop time of 24.7204 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 = energy tolerance Energy initial, next-to-last, final = -491.695843152 -491.698099859 -491.698099859 Force two-norm initial, final = 1.11953 5.56459e-12 Force max component initial, final = 0.769257 2.51733e-12 Final line search alpha, max atom move = 1 2.51733e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.484 | 22.484 | 22.484 | 0.0 | 90.95 Neigh | 0.57064 | 0.57064 | 0.57064 | 0.0 | 2.31 Comm | 0.4963 | 0.4963 | 0.4963 | 0.0 | 2.01 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 0.01 Other | | 1.167 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908256 -491.54785 -491.54785 312.36571 246.28672 -759.58168 1450.3921 -491.54785 0 908300 -491.55217 -491.55217 11.528849 34.727918 -11.777765 11.636393 -491.55217 0 908400 -491.55245 -491.55245 2.2604545 3.82638 2.9545604 0.00042317738 -491.55245 0 908500 -491.55245 -491.55245 0.67038908 1.4400918 0.83988323 -0.26880775 -491.55245 0 908600 -491.55245 -491.55245 0.32218976 -0.069049305 0.76742817 0.26819041 -491.55245 0 908700 -491.55245 -491.55245 -0.25092981 -0.17126422 -0.59849264 0.016967419 -491.55245 0 908800 -491.55245 -491.55245 1.23337 1.7456597 0.91216549 1.0422848 -491.55245 0 908900 -491.55245 -491.55245 -0.1334668 -0.23447239 -0.17837808 0.012450067 -491.55245 0 909000 -491.55245 -491.55245 0.001834782 0.004575661 0.0014897002 -0.00056101529 -491.55245 0 909100 -491.55245 -491.55245 0.00011044032 -0.00021274601 -0.00074536944 0.0012894364 -491.55245 0 909200 -491.55245 -491.55245 4.9090855e-07 5.5065156e-07 6.3996265e-07 2.8211143e-07 -491.55245 0 909242 -491.55245 -491.55245 9.8762921e-08 6.3509479e-07 -3.7317572e-07 3.4369691e-08 -491.55245 0 Loop time of 33.3071 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.547846523 -491.55244786 -491.55244786 Force two-norm initial, final = 1.36898 6.09493e-10 Force max component initial, final = 1.14788 5.02692e-10 Final line search alpha, max atom move = 1 5.02692e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.475 | 30.475 | 30.475 | 0.0 | 91.50 Neigh | 0.5829 | 0.5829 | 0.5829 | 0.0 | 1.75 Comm | 0.55691 | 0.55691 | 0.55691 | 0.0 | 1.67 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.0022895 | 0.0022895 | 0.0022895 | 0.0 | 0.01 Other | | 1.69 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909242 -491.36074 -491.36074 397.17279 -15.360191 -660.30933 1867.1879 -491.36074 0 909300 -491.36783 -491.36783 12.055478 11.161546 23.780542 1.2243456 -491.36783 0 909400 -491.36804 -491.36804 -2.0417462 -9.0517443 1.3914162 1.5350894 -491.36804 0 909500 -491.36804 -491.36804 0.31289763 -0.33615887 -1.0476363 2.322488 -491.36804 0 909600 -491.36804 -491.36804 0.10565 -0.087567791 0.35288052 0.051637257 -491.36804 0 909700 -491.36804 -491.36804 -0.00054687218 -0.0009417255 -0.0010557274 0.00035683639 -491.36804 0 909800 -491.36804 -491.36804 -1.1498177e-05 -1.325e-05 -3.9837003e-05 1.8592472e-05 -491.36804 0 909900 -491.36804 -491.36804 -8.8584873e-07 -5.4496078e-07 -1.2959742e-06 -8.166112e-07 -491.36804 0 909957 -491.36804 -491.36804 -4.9107505e-08 2.4195756e-08 4.9333365e-09 -1.7645161e-07 -491.36804 0 Loop time of 24.8927 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 = energy tolerance Energy initial, next-to-last, final = -491.360744556 -491.368039332 -491.368039332 Force two-norm initial, final = 1.64782 1.42139e-10 Force max component initial, final = 1.478 1.39639e-10 Final line search alpha, max atom move = 1 1.39639e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.694 | 21.694 | 21.694 | 0.0 | 87.15 Neigh | 1.3234 | 1.3234 | 1.3234 | 0.0 | 5.32 Comm | 0.555 | 0.555 | 0.555 | 0.0 | 2.23 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 0.01 Other | | 1.318 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909957 -491.14593 -491.14593 464.71214 -249.93273 -559.28268 2203.3518 -491.14593 0 910000 -491.15517 -491.15517 8.1952695 -25.542827 -12.310507 62.439143 -491.15517 0 910100 -491.15563 -491.15563 1.272883 -13.334526 11.850486 5.3026892 -491.15563 0 910200 -491.15564 -491.15564 -0.51075431 0.10796974 0.17510284 -1.8153355 -491.15564 0 910300 -491.15564 -491.15564 0.15443318 -0.16753968 0.32734776 0.30349147 -491.15564 0 910400 -491.15564 -491.15564 -0.00010628991 0.00059816444 0.00057422795 -0.0014912621 -491.15564 0 910500 -491.15564 -491.15564 -1.5283932e-06 -5.348751e-06 -1.2040059e-06 1.9675773e-06 -491.15564 0 910600 -491.15564 -491.15564 -1.0820273e-06 -5.3763543e-06 6.0498279e-06 -3.9195554e-06 -491.15564 0 910700 -491.15564 -491.15564 -2.1592177e-08 -5.9633837e-09 -1.4504775e-08 -4.4308371e-08 -491.15564 0 910708 -491.15564 -491.15564 -8.7085864e-08 -1.968136e-08 -3.4264638e-08 -2.0731159e-07 -491.15564 0 Loop time of 25.8609 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.145931437 -491.155638965 -491.155638965 Force two-norm initial, final = 1.90474 1.67922e-10 Force max component initial, final = 1.74449 1.64096e-10 Final line search alpha, max atom move = 1 1.64096e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.354 | 23.354 | 23.354 | 0.0 | 90.31 Neigh | 1.0785 | 1.0785 | 1.0785 | 0.0 | 4.17 Comm | 0.47092 | 0.47092 | 0.47092 | 0.0 | 1.82 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.01 Other | | 0.955 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910708 -490.91625 -490.91625 503.8575 -446.16671 -460.81456 2418.5538 -490.91625 0 910800 -490.9274 -490.9274 -3.0556612 -21.790545 39.960683 -27.337122 -490.9274 0 910900 -490.9275 -490.9275 -12.936826 -11.992709 -23.131116 -3.6866515 -490.9275 0 911000 -490.9275 -490.9275 0.80751696 1.3561765 -3.9728047 5.0391791 -490.9275 0 911100 -490.9275 -490.9275 0.48243178 0.8304178 0.019087046 0.5977905 -490.9275 0 911200 -490.9275 -490.9275 -0.038509895 -0.070655005 0.047184599 -0.092059279 -490.9275 0 911240 -490.9275 -490.9275 0.0042450352 -0.021651578 0.0015081189 0.032878565 -490.9275 0 Loop time of 19.0521 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.916247645 -490.927498579 -490.927498579 Force two-norm initial, final = 2.08282 3.17162e-05 Force max component initial, final = 1.9154 2.60321e-05 Final line search alpha, max atom move = 1 2.60321e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.493 | 16.493 | 16.493 | 0.0 | 86.57 Neigh | 1.3159 | 1.3159 | 1.3159 | 0.0 | 6.91 Comm | 0.47649 | 0.47649 | 0.47649 | 0.0 | 2.50 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.01 Other | | 0.7653 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911240 -490.68381 -490.68381 516.52572 -584.55008 -369.88332 2504.0105 -490.68381 0 911300 -490.69528 -490.69528 -29.551317 -63.901427 -28.672534 3.9200096 -490.69528 0 911400 -490.69548 -490.69548 -2.0287822 -3.063732 -0.59585503 -2.4267596 -490.69548 0 911500 -490.69548 -490.69548 -0.01368249 0.51168404 0.053163079 -0.60589459 -490.69548 0 911600 -490.69548 -490.69548 -0.3496254 -0.48787546 -0.2023482 -0.35865253 -490.69548 0 911700 -490.69548 -490.69548 -0.077432639 0.01453027 -0.2194247 -0.027403488 -490.69548 0 911800 -490.69548 -490.69548 0.023942243 0.012525569 0.030346592 0.028954568 -490.69548 0 911900 -490.69548 -490.69548 -0.021499177 0.010767289 -0.033248062 -0.042016758 -490.69548 0 912000 -490.69548 -490.69548 0.0014368382 0.00048535658 0.0011860961 0.0026390618 -490.69548 0 912100 -490.69548 -490.69548 5.5865205e-07 -2.1601619e-07 2.473525e-06 -5.8155262e-07 -490.69548 0 912200 -490.69548 -490.69548 -4.0054913e-09 3.7923679e-09 -1.3656867e-08 -2.1519754e-09 -490.69548 0 912253 -490.69548 -490.69548 -1.710934e-12 1.079889e-09 2.0127325e-09 -3.0977543e-09 -490.69548 0 Loop time of 34.4753 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.683805758 -490.695481839 -490.695481839 Force two-norm initial, final = 2.16044 4.24786e-12 Force max component initial, final = 1.9837 2.4535e-12 Final line search alpha, max atom move = 1 2.4535e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.515 | 31.515 | 31.515 | 0.0 | 91.41 Neigh | 0.78034 | 0.78034 | 0.78034 | 0.0 | 2.26 Comm | 0.62375 | 0.62375 | 0.62375 | 0.0 | 1.81 Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.00 Modify | 0.022705 | 0.022705 | 0.022705 | 0.0 | 0.07 Other | | 1.533 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912253 -490.45885 -490.45885 504.66893 -667.41832 -293.40122 2474.8263 -490.45885 0 912300 -490.46937 -490.46937 -6.6951137 -138.37689 141.62662 -23.335075 -490.46937 0 912400 -490.4699 -490.4699 -21.61051 -54.655424 3.9570641 -14.133169 -490.4699 0 912500 -490.46992 -490.46992 1.029687 0.60068133 0.88115075 1.6072289 -490.46992 0 912600 -490.46992 -490.46992 -0.011440066 -0.052556342 -0.013953489 0.032189633 -490.46992 0 912700 -490.46992 -490.46992 -0.043411756 -0.05365482 -0.057852024 -0.018728424 -490.46992 0 912800 -490.46992 -490.46992 0.00047285304 -0.00031304855 0.00098593633 0.00074567135 -490.46992 0 912900 -490.46992 -490.46992 2.2533521e-05 0.00017337067 0.00011668354 -0.00022245365 -490.46992 0 913000 -490.46992 -490.46992 -3.6228635e-07 5.6057536e-07 -2.3987308e-07 -1.4075613e-06 -490.46992 0 913099 -490.46992 -490.46992 -6.7613492e-09 -6.6025384e-09 -5.54705e-09 -8.1344592e-09 -490.46992 0 Loop time of 29.2477 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.458848117 -490.469923301 -490.469923301 Force two-norm initial, final = 2.14316 1.46934e-11 Force max component initial, final = 1.96123 6.44502e-12 Final line search alpha, max atom move = 1 6.44502e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.073 | 26.073 | 26.073 | 0.0 | 89.15 Neigh | 1.1673 | 1.1673 | 1.1673 | 0.0 | 3.99 Comm | 0.46727 | 0.46727 | 0.46727 | 0.0 | 1.60 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0019939 | 0.0019939 | 0.0019939 | 0.0 | 0.01 Other | | 1.537 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913099 -490.47012 -490.47012 -0.43828004 0.021448905 0.81905276 -2.1553418 -490.47012 0 913100 -490.47012 -490.47012 0.30444822 0.1888889 0.36948654 0.35496923 -490.47012 0 913140 -490.47012 -490.47012 0.013765716 0.010015534 0.014764282 0.016517334 -490.47012 0 Loop time of 1.36538 on 1 procs for 41 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.470124969 -490.470124978 -490.470124978 Force two-norm initial, final = 0.00190966 3.01986e-05 Force max component initial, final = 0.00170862 1.30939e-05 Final line search alpha, max atom move = 1 1.30939e-05 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 1.81 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Other | | 0.01142 | | | 0.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 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 : 913140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913140 -490.24963 -490.24963 477.26855 -690.89949 -225.67901 2348.3841 -490.24963 0 913200 -490.25916 -490.25916 58.317124 124.5837 -12.33158 62.699249 -490.25916 0 913300 -490.25934 -490.25934 -1.4466498 1.8026148 0.21564619 -6.3582102 -490.25934 0 913400 -490.25934 -490.25934 -1.9891608 -1.746146 -0.95046078 -3.2708756 -490.25934 0 913500 -490.25934 -490.25934 -0.20199372 -1.3030985 0.28836706 0.40875034 -490.25934 0 913600 -490.25934 -490.25934 -0.72945434 -0.82838606 -0.60616884 -0.75380811 -490.25934 0 913700 -490.25934 -490.25934 -0.0056202277 0.036320264 -0.08030848 0.027127533 -490.25934 0 913800 -490.25934 -490.25934 0.0034494233 0.00018121036 0.0048937311 0.0052733285 -490.25934 0 913900 -490.25934 -490.25934 0.00026698588 0.00010541062 0.00010555896 0.00058998806 -490.25934 0 914000 -490.25934 -490.25934 6.3148332e-08 6.9614876e-08 7.8225469e-08 4.160465e-08 -490.25934 0 914100 -490.25934 -490.25934 5.3266468e-09 1.2390843e-08 2.1330183e-09 1.4560796e-09 -490.25934 0 914105 -490.25934 -490.25934 -7.4525719e-09 -1.6823279e-08 -1.8423687e-08 1.288925e-08 -490.25934 0 Loop time of 32.974 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.249630036 -490.259340226 -490.259340226 Force two-norm initial, final = 2.03984 2.28653e-11 Force max component initial, final = 1.86165 1.4609e-11 Final line search alpha, max atom move = 1 1.4609e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.737 | 29.737 | 29.737 | 0.0 | 90.18 Neigh | 0.93832 | 0.93832 | 0.93832 | 0.0 | 2.85 Comm | 0.68858 | 0.68858 | 0.68858 | 0.0 | 2.09 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.0022228 | 0.0022228 | 0.0022228 | 0.0 | 0.01 Other | | 1.607 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914105 -490.06177 -490.06177 431.08345 -672.80182 -171.39535 2137.4475 -490.06177 0 914200 -490.06961 -490.06961 85.077702 8.7418392 167.86361 78.627653 -490.06961 0 914300 -490.06966 -490.06966 -3.2588287 6.9721207 -9.3360639 -7.4125429 -490.06966 0 914400 -490.06966 -490.06966 -0.89860255 -1.2448796 -0.75354046 -0.6973876 -490.06966 0 914500 -490.06966 -490.06966 -0.0037795426 -0.00020929275 -0.00097141461 -0.01015792 -490.06966 0 914600 -490.06966 -490.06966 0.00061501409 0.00052912102 0.00049999215 0.0008159291 -490.06966 0 914700 -490.06966 -490.06966 -1.3775038e-05 -1.6402897e-05 -1.2550122e-05 -1.2372096e-05 -490.06966 0 914800 -490.06966 -490.06966 -1.1671546e-07 -1.7821617e-07 -1.2842207e-07 -4.3508147e-08 -490.06966 0 914813 -490.06966 -490.06966 -1.5469391e-08 -1.5570199e-08 -1.2082457e-08 -1.8755515e-08 -490.06966 0 Loop time of 24.399 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 = -490.06176669 -490.069662263 -490.069662263 Force two-norm initial, final = 1.8631 3.61791e-11 Force max component initial, final = 1.69498 1.4871e-11 Final line search alpha, max atom move = 1 1.4871e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.87 | 21.87 | 21.87 | 0.0 | 89.64 Neigh | 0.83171 | 0.83171 | 0.83171 | 0.0 | 3.41 Comm | 0.43658 | 0.43658 | 0.43658 | 0.0 | 1.79 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.022063 | 0.022063 | 0.022063 | 0.0 | 0.09 Other | | 1.238 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914813 -489.89978 -489.89978 374.0535 -611.35268 -129.42014 1862.9333 -489.89978 0 914900 -489.90567 -489.90567 4.4830122 0.42112818 -8.2599699 21.287878 -489.90567 0 915000 -489.9057 -489.9057 -0.97536469 -1.5071931 -0.1724593 -1.2464416 -489.9057 0 915100 -489.9057 -489.9057 0.34112449 0.79669515 0.0095842582 0.21709404 -489.9057 0 915200 -489.9057 -489.9057 0.36815327 -1.1764757 2.7685916 -0.48765606 -489.9057 0 915300 -489.9057 -489.9057 0.012350414 -0.1033618 -0.1385016 0.27891464 -489.9057 0 915400 -489.9057 -489.9057 0.0016829176 0.00069623482 0.0051528767 -0.00080035875 -489.9057 0 915460 -489.9057 -489.9057 -0.00017055737 -0.00048218744 -0.0010505745 0.0010210899 -489.9057 0 Loop time of 22.2476 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 = -489.899783725 -489.905699999 -489.905699999 Force two-norm initial, final = 1.62786 1.39156e-06 Force max component initial, final = 1.47775 8.33526e-07 Final line search alpha, max atom move = 1 8.33526e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.683 | 19.683 | 19.683 | 0.0 | 88.47 Neigh | 0.81613 | 0.81613 | 0.81613 | 0.0 | 3.67 Comm | 0.48063 | 0.48063 | 0.48063 | 0.0 | 2.16 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 0.01 Other | | 1.266 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 612.224 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915460 -489.7666 -489.7666 308.37957 -523.48626 -94.783915 1543.4089 -489.7666 0 915500 -489.77042 -489.77042 -66.326113 37.10315 -151.2923 -84.789185 -489.77042 0 915600 -489.77062 -489.77062 -2.8597402 -3.6077085 -4.7082755 -0.26323673 -489.77062 0 915700 -489.77062 -489.77062 0.39148708 -0.66576401 1.2939813 0.54624392 -489.77062 0 915800 -489.77063 -489.77063 -0.0056147519 -0.2317704 -0.04555916 0.2604853 -489.77063 0 915900 -489.77063 -489.77063 -0.0009127958 -0.00087085985 0.0011620352 -0.0030295627 -489.77063 0 916000 -489.77063 -489.77063 -9.1353948e-06 6.3367735e-05 -8.8518235e-05 -2.2556853e-06 -489.77063 0 916100 -489.77063 -489.77063 -2.1202407e-05 -3.9841667e-05 -7.3777541e-06 -1.63878e-05 -489.77063 0 916200 -489.77063 -489.77063 3.2526789e-07 -7.3734957e-07 1.1732189e-06 5.3993434e-07 -489.77063 0 916300 -489.77063 -489.77063 5.8354581e-08 4.9046575e-08 9.694819e-08 2.9068978e-08 -489.77063 0 916336 -489.77063 -489.77063 -5.9605265e-09 -1.7087148e-08 -9.4251897e-09 8.6307586e-09 -489.77063 0 Loop time of 29.7785 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 = energy tolerance Energy initial, next-to-last, final = -489.766598276 -489.770625111 -489.770625111 Force two-norm initial, final = 1.35169 2.02656e-11 Force max component initial, final = 1.22462 1.35628e-11 Final line search alpha, max atom move = 1 1.35628e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.952 | 26.952 | 26.952 | 0.0 | 90.51 Neigh | 0.73328 | 0.73328 | 0.73328 | 0.0 | 2.46 Comm | 0.54522 | 0.54522 | 0.54522 | 0.0 | 1.83 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0021088 | 0.0021088 | 0.0021088 | 0.0 | 0.01 Other | | 1.545 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71022 ave 71022 max 71022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71022 Ave neighs/atom = 612.259 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916336 -489.66423 -489.66423 240.82063 -408.94623 -64.193217 1195.6013 -489.66423 0 916400 -489.66658 -489.66658 -40.365369 -126.41578 -30.3289 35.648578 -489.66658 0 916500 -489.66662 -489.66662 -2.7892828 -3.8711143 1.2697656 -5.7664999 -489.66662 0 916600 -489.66662 -489.66662 1.2731154 1.2058692 1.1957137 1.4177633 -489.66662 0 916700 -489.66663 -489.66663 0.027706823 0.064821643 -0.0003465418 0.018645367 -489.66663 0 916800 -489.66663 -489.66663 0.011128993 -0.010412866 -0.002374214 0.046174059 -489.66663 0 916900 -489.66663 -489.66663 0.00033119531 0.00045736379 0.0020848064 -0.0015485842 -489.66663 0 917000 -489.66663 -489.66663 -2.0431135e-06 -8.7581897e-07 1.0411501e-05 -1.5665023e-05 -489.66663 0 917072 -489.66663 -489.66663 1.6354291e-05 1.6531102e-05 1.5950799e-05 1.6580971e-05 -489.66663 0 Loop time of 25.0799 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 = -489.664226863 -489.666625081 -489.666625081 Force two-norm initial, final = 1.04714 2.25957e-08 Force max component initial, final = 0.948869 1.31584e-08 Final line search alpha, max atom move = 1 1.31584e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.764 | 22.764 | 22.764 | 0.0 | 90.77 Neigh | 0.66967 | 0.66967 | 0.66967 | 0.0 | 2.67 Comm | 0.4719 | 0.4719 | 0.4719 | 0.0 | 1.88 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0016994 | 0.0016994 | 0.0016994 | 0.0 | 0.01 Other | | 1.172 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917072 -489.59391 -489.59391 168.44158 -283.25577 -39.87952 828.46004 -489.59391 0 917100 -489.59498 -489.59498 6.7505628 -4.0505201 1.3875977 22.914611 -489.59498 0 917200 -489.59506 -489.59506 0.15358976 0.13773645 0.53406427 -0.21103145 -489.59506 0 917300 -489.59506 -489.59506 -0.21710542 -0.59608691 0.2438803 -0.29910965 -489.59506 0 917400 -489.59506 -489.59506 -0.20077844 -0.071985101 0.31420226 -0.84455248 -489.59506 0 917500 -489.59506 -489.59506 0.13443248 0.17595935 0.14754492 0.079793173 -489.59506 0 917542 -489.59506 -489.59506 0.0035265295 0.019969213 0.013038516 -0.02242814 -489.59506 0 Loop time of 16.0908 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.593913376 -489.595064695 -489.595064695 Force two-norm initial, final = 0.725101 2.70469e-05 Force max component initial, final = 0.657612 1.78023e-05 Final line search alpha, max atom move = 1 1.78023e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.513 | 14.513 | 14.513 | 0.0 | 90.19 Neigh | 0.46449 | 0.46449 | 0.46449 | 0.0 | 2.89 Comm | 0.33211 | 0.33211 | 0.33211 | 0.0 | 2.06 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.01 Other | | 0.7798 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 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 : 917542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917542 -489.55645 -489.55645 87.73589 -154.28562 -20.821825 438.31512 -489.55645 0 917600 -489.55677 -489.55677 1.9427338 -2.066773 -5.230178 13.125153 -489.55677 0 917700 -489.55678 -489.55678 1.0715799 1.6706806 2.9390079 -1.3949489 -489.55678 0 917800 -489.55679 -489.55679 0.74632471 -0.019672367 0.62759126 1.6310552 -489.55679 0 917900 -489.55679 -489.55679 -1.3688945 -1.6174038 -1.7929103 -0.69636943 -489.55679 0 918000 -489.55679 -489.55679 0.0048441633 0.031978536 -0.0052144504 -0.012231595 -489.55679 0 918100 -489.55679 -489.55679 5.5698205e-05 6.0617519e-05 4.5580458e-05 6.0896637e-05 -489.55679 0 918200 -489.55679 -489.55679 -2.0388014e-08 -1.6889515e-08 -3.8774262e-08 -5.5002656e-09 -489.55679 0 918300 -489.55679 -489.55679 -1.4212669e-08 -3.0790439e-09 -3.6404556e-09 -3.5918507e-08 -489.55679 0 918400 -489.55679 -489.55679 1.8396402e-09 5.6370611e-09 -1.3579576e-09 1.2398171e-09 -489.55679 0 918422 -489.55679 -489.55679 -2.0316876e-09 2.2906076e-10 -3.6785439e-09 -2.6455797e-09 -489.55679 0 Loop time of 29.656 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.556445393 -489.556785506 -489.556785506 Force two-norm initial, final = 0.385594 5.42065e-12 Force max component initial, final = 0.347969 2.92046e-12 Final line search alpha, max atom move = 1 2.92046e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.382 | 27.382 | 27.382 | 0.0 | 92.33 Neigh | 0.382 | 0.382 | 0.382 | 0.0 | 1.29 Comm | 0.53527 | 0.53527 | 0.53527 | 0.0 | 1.80 Output | 0.0209 | 0.0209 | 0.0209 | 0.0 | 0.07 Modify | 0.022464 | 0.022464 | 0.022464 | 0.0 | 0.08 Other | | 1.313 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918422 -489.55217 -489.55217 10.521791 -17.752665 -3.2082619 52.5263 -489.55217 0 918500 -489.55219 -489.55219 -1.1434377 -3.6487955 0.29549036 -0.077008114 -489.55219 0 918600 -489.55219 -489.55219 0.27434852 2.0426724 -0.41145457 -0.80817232 -489.55219 0 918700 -489.55219 -489.55219 -0.6195449 -0.90206813 -0.55988786 -0.39667869 -489.55219 0 918800 -489.55219 -489.55219 0.12432717 0.019124703 0.168506 0.18535081 -489.55219 0 918900 -489.55219 -489.55219 -0.017348634 -0.01945492 0.086848379 -0.11943936 -489.55219 0 919000 -489.55219 -489.55219 -0.0012517056 -0.00085313265 -0.0020999503 -0.00080203395 -489.55219 0 919100 -489.55219 -489.55219 -4.8752766e-07 -1.441023e-06 -1.9943903e-06 1.9728304e-06 -489.55219 0 919200 -489.55219 -489.55219 -3.2486927e-08 -3.7899764e-09 -5.8156125e-08 -3.5514679e-08 -489.55219 0 919300 -489.55219 -489.55219 -5.4822228e-09 -8.0403871e-09 -4.3017938e-09 -4.1044876e-09 -489.55219 0 919400 -489.55219 -489.55219 1.2125678e-08 1.8201903e-08 5.8161475e-10 1.7593518e-08 -489.55219 0 919403 -489.55219 -489.55219 4.7664511e-09 1.5426732e-10 4.1398967e-09 1.0005189e-08 -489.55219 0 Loop time of 32.5128 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.552166721 -489.552192674 -489.552192674 Force two-norm initial, final = 0.0531635 9.10173e-12 Force max component initial, final = 0.0417023 7.94343e-12 Final line search alpha, max atom move = 1 7.94343e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.152 | 30.152 | 30.152 | 0.0 | 92.74 Neigh | 0.052297 | 0.052297 | 0.052297 | 0.0 | 0.16 Comm | 0.69145 | 0.69145 | 0.69145 | 0.0 | 2.13 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.00 Modify | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 0.01 Other | | 1.614 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919403 -489.58115 -489.58115 -64.549237 118.91589 13.445061 -326.00866 -489.58115 0 919500 -489.58135 -489.58135 4.779871 -0.93380801 2.5184941 12.754927 -489.58135 0 919600 -489.58135 -489.58135 -2.1086404 0.44695079 -6.7880489 0.015176767 -489.58135 0 919700 -489.58135 -489.58135 0.071665931 -0.19329261 0.19633218 0.21195822 -489.58135 0 919800 -489.58135 -489.58135 -0.010557891 -0.0048333544 -0.004785956 -0.022054364 -489.58135 0 919900 -489.58135 -489.58135 0.00041298123 0.00010204912 0.00072082386 0.00041607071 -489.58135 0 920000 -489.58135 -489.58135 -1.8635961e-07 -8.6374412e-07 1.0733492e-06 -7.6868393e-07 -489.58135 0 920100 -489.58135 -489.58135 -6.4658655e-09 5.1862591e-08 -2.7513708e-08 -4.3746479e-08 -489.58135 0 920132 -489.58135 -489.58135 -1.0772216e-08 -7.4928167e-09 -1.3690268e-08 -1.1133565e-08 -489.58135 0 Loop time of 25.0015 on 1 procs for 729 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 = -489.58114798 -489.58135039 -489.58135039 Force two-norm initial, final = 0.288468 1.85905e-11 Force max component initial, final = 0.258831 1.08688e-11 Final line search alpha, max atom move = 1 1.08688e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.432 | 22.432 | 22.432 | 0.0 | 89.72 Neigh | 0.66736 | 0.66736 | 0.66736 | 0.0 | 2.67 Comm | 0.46997 | 0.46997 | 0.46997 | 0.0 | 1.88 Output | 0.020793 | 0.020793 | 0.020793 | 0.0 | 0.08 Modify | 0.001663 | 0.001663 | 0.001663 | 0.0 | 0.01 Other | | 1.41 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70970 ave 70970 max 70970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70970 Ave neighs/atom = 611.81 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920132 -489.64305 -489.64305 -144.29817 245.36258 31.216662 -709.47376 -489.64305 0 920200 -489.64389 -489.64389 -7.5674773 -7.7787513 -24.133582 9.2099011 -489.64389 0 920300 -489.64392 -489.64392 0.34020324 8.589945 3.2399067 -10.809242 -489.64392 0 920400 -489.64392 -489.64392 2.1450741 0.12083905 3.3608259 2.9535575 -489.64392 0 920500 -489.64392 -489.64392 -0.046861879 -0.13652376 -0.089249214 0.085187335 -489.64392 0 920600 -489.64392 -489.64392 0.026131418 0.012630261 0.023065344 0.042698648 -489.64392 0 920700 -489.64392 -489.64392 -0.0047192976 -0.0085026324 -0.023342555 0.017687295 -489.64392 0 920800 -489.64392 -489.64392 -0.0040359521 -0.0039760065 -0.0050565205 -0.0030753292 -489.64392 0 920900 -489.64392 -489.64392 1.3336783e-07 1.6315108e-05 -1.1712644e-05 -4.2023604e-06 -489.64392 0 920975 -489.64392 -489.64392 -2.3306706e-07 -3.4399544e-07 -2.3304155e-08 -3.319016e-07 -489.64392 0 Loop time of 28.7122 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.643052832 -489.643920089 -489.643920089 Force two-norm initial, final = 0.62138 3.81049e-10 Force max component initial, final = 0.56325 2.7305e-10 Final line search alpha, max atom move = 1 2.7305e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.058 | 26.058 | 26.058 | 0.0 | 90.76 Neigh | 0.71883 | 0.71883 | 0.71883 | 0.0 | 2.50 Comm | 0.63027 | 0.63027 | 0.63027 | 0.0 | 2.20 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.01 Other | | 1.303 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 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 : 920975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920975 -489.73726 -489.73726 -211.76043 367.62393 52.209888 -1055.1151 -489.73726 0 921000 -489.73895 -489.73895 -19.850361 7.193634 96.246369 -162.99108 -489.73895 0 921100 -489.73921 -489.73921 1.3327473 2.7781999 -0.15299494 1.373037 -489.73921 0 921200 -489.73922 -489.73922 -0.52109632 -0.32965542 0.62150246 -1.855136 -489.73922 0 921300 -489.73922 -489.73922 0.51801042 0.19018387 0.10100248 1.2628449 -489.73922 0 921400 -489.73922 -489.73922 0.03366755 -0.21285592 0.36483725 -0.050978676 -489.73922 0 921500 -489.73922 -489.73922 0.034529666 0.064986841 -0.071828978 0.11043113 -489.73922 0 921600 -489.73922 -489.73922 -0.019753838 -0.02856605 -0.0093424862 -0.021352979 -489.73922 0 921700 -489.73922 -489.73922 -5.1151366e-05 -0.00042878835 0.00012883119 0.00014650306 -489.73922 0 921800 -489.73922 -489.73922 9.4934498e-09 -4.8082075e-07 2.1979243e-07 2.8950867e-07 -489.73922 0 921865 -489.73922 -489.73922 -4.0998631e-08 3.800678e-09 -1.6629568e-08 -1.10167e-07 -489.73922 0 Loop time of 30.3672 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.737256261 -489.739218732 -489.739218732 Force two-norm initial, final = 0.925486 9.23453e-11 Force max component initial, final = 0.83756 8.74562e-11 Final line search alpha, max atom move = 1 8.74562e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.393 | 27.393 | 27.393 | 0.0 | 90.21 Neigh | 0.87766 | 0.87766 | 0.87766 | 0.0 | 2.89 Comm | 0.81703 | 0.81703 | 0.81703 | 0.0 | 2.69 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.018371 | 0.018371 | 0.018371 | 0.0 | 0.06 Other | | 1.261 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921865 -489.86259 -489.86259 -282.09524 468.71826 73.592105 -1388.5961 -489.86259 0 921900 -489.86566 -489.86566 -9.3807051 67.041131 -140.7458 45.562553 -489.86566 0 922000 -489.86602 -489.86602 -3.6614685 -4.8282556 -7.3728356 1.2166856 -489.86602 0 922100 -489.86602 -489.86602 2.7890556 4.1248614 -5.4255515 9.6678569 -489.86602 0 922200 -489.86602 -489.86602 0.16169431 1.4532563 0.25378736 -1.2219607 -489.86602 0 922245 -489.86602 -489.86602 -0.0027327114 0.016013095 0.014527981 -0.03873921 -489.86602 0 Loop time of 13.6778 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.862593039 -489.866024778 -489.866024778 Force two-norm initial, final = 1.21428 5.99827e-05 Force max component initial, final = 1.1021 3.07487e-05 Final line search alpha, max atom move = 1 3.07487e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.584 | 11.584 | 11.584 | 0.0 | 84.69 Neigh | 1.0206 | 1.0206 | 1.0206 | 0.0 | 7.46 Comm | 0.43139 | 0.43139 | 0.43139 | 0.0 | 3.15 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.01 Other | | 0.6405 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 612.224 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922245 -490.01725 -490.01725 -339.61414 555.30775 107.68788 -1681.838 -490.01725 0 922300 -490.02211 -490.02211 184.05501 303.5525 155.05695 93.555584 -490.02211 0 922400 -490.02241 -490.02241 -1.8437518 8.6433759 0.74997899 -14.92461 -490.02241 0 922500 -490.02241 -490.02241 -6.3808806 -6.3887248 -6.5508189 -6.203098 -490.02241 0 922600 -490.02241 -490.02241 -0.8941186 -1.1077768 -1.1433064 -0.43127254 -490.02241 0 922700 -490.02241 -490.02241 0.1586781 0.010215588 0.38751757 0.078301135 -490.02241 0 922800 -490.02241 -490.02241 0.072365587 0.098313741 0.03803918 0.080743841 -490.02241 0 922900 -490.02241 -490.02241 -0.0019340537 -0.00088909044 -0.0076799953 0.0027669245 -490.02241 0 923000 -490.02241 -490.02241 -0.00058385353 -0.00059762282 -0.00063898811 -0.00051494967 -490.02241 0 923100 -490.02241 -490.02241 -4.435307e-08 -3.369154e-07 2.723333e-07 -6.8477114e-08 -490.02241 0 923153 -490.02241 -490.02241 -2.0238756e-08 -3.4017417e-08 -1.2559092e-08 -1.413976e-08 -490.02241 0 Loop time of 31.359 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.017254622 -490.022411652 -490.022411652 Force two-norm initial, final = 1.46909 5.02321e-11 Force max component initial, final = 1.33455 2.69815e-11 Final line search alpha, max atom move = 1 2.69815e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.223 | 28.223 | 28.223 | 0.0 | 90.00 Neigh | 0.94362 | 0.94362 | 0.94362 | 0.0 | 3.01 Comm | 0.55691 | 0.55691 | 0.55691 | 0.0 | 1.78 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.022595 | 0.022595 | 0.022595 | 0.0 | 0.07 Other | | 1.612 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71042 ave 71042 max 71042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71042 Ave neighs/atom = 612.431 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923153 -490.19852 -490.19852 -395.71155 608.63802 143.65281 -1939.4255 -490.19852 0 923200 -490.20507 -490.20507 71.862584 309.08692 41.774465 -135.27363 -490.20507 0 923300 -490.20551 -490.20551 -3.4236284 -28.776741 -3.7158412 22.221698 -490.20551 0 923400 -490.20552 -490.20552 3.5891399 8.7793955 3.5944077 -1.6063834 -490.20552 0 923500 -490.20553 -490.20553 0.053649551 -2.1449784 2.0570991 0.24882799 -490.20553 0 923600 -490.20553 -490.20553 0.41416192 0.99736806 -0.35436405 0.59948175 -490.20553 0 923700 -490.20553 -490.20553 0.010939918 0.070707426 -0.098093758 0.060206087 -490.20553 0 923800 -490.20553 -490.20553 0.035638128 0.042335278 0.048394938 0.016184168 -490.20553 0 923900 -490.20553 -490.20553 0.0019370567 0.002273204 0.0017699281 0.0017680381 -490.20553 0 924000 -490.20553 -490.20553 1.3177556e-07 1.5437179e-07 1.2681664e-07 1.1413824e-07 -490.20553 0 924100 -490.20553 -490.20553 -1.3158452e-08 -6.9760371e-08 3.5970618e-08 -5.6856033e-09 -490.20553 0 924200 -490.20553 -490.20553 -8.0836849e-08 -4.657224e-08 -8.1611157e-08 -1.1432715e-07 -490.20553 0 924214 -490.20553 -490.20553 -8.1138922e-08 -7.2760695e-08 -1.0656127e-07 -6.4094803e-08 -490.20553 0 Loop time of 36.4691 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 = -490.198519503 -490.205526617 -490.205526617 Force two-norm initial, final = 1.68801 1.17061e-10 Force max component initial, final = 1.53854 8.45149e-11 Final line search alpha, max atom move = 1 8.45149e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.053 | 33.053 | 33.053 | 0.0 | 90.63 Neigh | 1.0883 | 1.0883 | 1.0883 | 0.0 | 2.98 Comm | 0.57411 | 0.57411 | 0.57411 | 0.0 | 1.57 Output | 0.021044 | 0.021044 | 0.021044 | 0.0 | 0.06 Modify | 0.022946 | 0.022946 | 0.022946 | 0.0 | 0.06 Other | | 1.71 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 Neighbor list builds = 99 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924214 -490.40249 -490.40249 -435.90507 631.58662 191.5845 -2130.8863 -490.40249 0 924300 -490.41102 -490.41102 31.75891 -73.663544 130.5447 38.39557 -490.41102 0 924400 -490.41123 -490.41123 9.2996965 13.801507 -0.14670678 14.24429 -490.41123 0 924500 -490.41123 -490.41123 -3.3869387 -3.2211469 0.11852696 -7.0581961 -490.41123 0 924600 -490.41123 -490.41123 0.43204449 0.56089941 0.38823007 0.34700398 -490.41123 0 924700 -490.41123 -490.41123 -0.0084363239 0.010727138 0.18202484 -0.21806095 -490.41123 0 924800 -490.41123 -490.41123 0.015481629 -0.0089083822 0.025497901 0.029855367 -490.41123 0 924900 -490.41123 -490.41123 -0.0026549075 -0.0046403258 -0.0027384722 -0.00058592437 -490.41123 0 924905 -490.41123 -490.41123 0.001643753 0.0051821344 0.0068756963 -0.0071265718 -490.41123 0 Loop time of 24.1783 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.402488574 -490.411230942 -490.411230942 Force two-norm initial, final = 1.84985 9.16923e-06 Force max component initial, final = 1.68992 5.65268e-06 Final line search alpha, max atom move = 1 5.65268e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.384 | 21.384 | 21.384 | 0.0 | 88.44 Neigh | 1.0596 | 1.0596 | 1.0596 | 0.0 | 4.38 Comm | 0.6642 | 0.6642 | 0.6642 | 0.0 | 2.75 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.01 Other | | 1.068 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924905 -490.62358 -490.62358 -463.98885 622.78696 247.91591 -2262.6694 -490.62358 0 925000 -490.63358 -490.63358 25.555313 22.010442 48.463978 6.1915183 -490.63358 0 925100 -490.6337 -490.6337 -2.6711617 -0.34357478 -3.897466 -3.7724443 -490.6337 0 925200 -490.6337 -490.6337 -0.8064011 -2.4460589 -0.27365913 0.30051469 -490.6337 0 925300 -490.6337 -490.6337 -0.00499074 0.13981637 -0.5586014 0.40381281 -490.6337 0 925400 -490.6337 -490.6337 -0.91538175 -0.41295739 -0.97210917 -1.3610787 -490.6337 0 925500 -490.6337 -490.6337 -0.050585483 -0.33785531 0.028021002 0.15807786 -490.6337 0 925600 -490.6337 -490.6337 -0.11757102 -0.18601712 -0.16180288 -0.0048930713 -490.6337 0 925700 -490.6337 -490.6337 0.021284867 0.01934549 0.012155593 0.032353517 -490.6337 0 925800 -490.6337 -490.6337 1.7227509e-05 0.00012667741 0.00015403999 -0.00022903486 -490.6337 0 925900 -490.6337 -490.6337 4.8273625e-05 2.8062522e-05 0.00024532506 -0.00012856671 -490.6337 0 926000 -490.6337 -490.6337 2.1003958e-08 4.7995462e-08 8.6180087e-08 -7.1163676e-08 -490.6337 0 926100 -490.6337 -490.6337 -1.6534423e-08 -3.1073474e-08 3.7881672e-08 -5.6411467e-08 -490.6337 0 926191 -490.6337 -490.6337 1.0533146e-09 1.7183034e-09 1.4257055e-09 1.5934992e-11 -490.6337 0 Loop time of 43.8413 on 1 procs for 1286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.623578344 -490.633700938 -490.633700938 Force two-norm initial, final = 1.95843 3.29409e-12 Force max component initial, final = 1.79384 1.36149e-12 Final line search alpha, max atom move = 1 1.36149e-12 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.766 | 39.766 | 39.766 | 0.0 | 90.71 Neigh | 0.97612 | 0.97612 | 0.97612 | 0.0 | 2.23 Comm | 1.0674 | 1.0674 | 1.0674 | 0.0 | 2.43 Output | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.00 Modify | 0.0030429 | 0.0030429 | 0.0030429 | 0.0 | 0.01 Other | | 2.028 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926191 -490.85427 -490.85427 -476.56277 565.70209 315.40291 -2310.7933 -490.85427 0 926200 -490.86211 -490.86211 -888.63697 -463.61031 -906.67436 -1295.6262 -490.86211 0 926300 -490.8651 -490.8651 17.762338 19.11332 51.066622 -16.892927 -490.8651 0 926400 -490.86514 -490.86514 -2.9031868 2.9376048 -3.1518342 -8.4953311 -490.86514 0 926500 -490.86514 -490.86514 1.2493191 -0.049841672 1.4672558 2.330543 -490.86514 0 926600 -490.86514 -490.86514 1.6794658 1.9403311 3.83306 -0.73499362 -490.86514 0 926700 -490.86514 -490.86514 0.1680638 0.22958658 0.097254383 0.17735042 -490.86514 0 926800 -490.86514 -490.86514 0.027356631 0.0041419428 0.034792702 0.043135249 -490.86514 0 926900 -490.86514 -490.86514 -3.5734541e-06 -0.00021000475 0.00013080988 6.8474505e-05 -490.86514 0 927000 -490.86514 -490.86514 4.2533718e-08 -2.1142454e-08 6.8135951e-08 8.0607656e-08 -490.86514 0 927058 -490.86514 -490.86514 -8.4061067e-11 -5.3320206e-09 1.1822406e-08 -6.7425685e-09 -490.86514 0 Loop time of 30.0558 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.854265393 -490.865144469 -490.865144469 Force two-norm initial, final = 1.99355 1.80662e-11 Force max component initial, final = 1.83138 9.36668e-12 Final line search alpha, max atom move = 1 9.36668e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.973 | 26.973 | 26.973 | 0.0 | 89.74 Neigh | 1.1726 | 1.1726 | 1.1726 | 0.0 | 3.90 Comm | 0.62173 | 0.62173 | 0.62173 | 0.0 | 2.07 Output | 0.020877 | 0.020877 | 0.020877 | 0.0 | 0.07 Modify | 0.0019803 | 0.0019803 | 0.0019803 | 0.0 | 0.01 Other | | 1.265 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927058 -491.08494 -491.08494 -470.21756 455.01933 397.03142 -2262.7034 -491.08494 0 927100 -491.09509 -491.09509 102.64013 72.752949 128.70675 106.46068 -491.09509 0 927200 -491.09569 -491.09569 -3.5878045 -14.039305 0.035804615 3.240087 -491.09569 0 927300 -491.0957 -491.0957 -1.199925 -0.90904595 -1.2032774 -1.4874515 -491.0957 0 927400 -491.0957 -491.0957 -0.45765571 -0.66056582 -0.45671491 -0.25568639 -491.0957 0 927500 -491.0957 -491.0957 -0.014259508 0.090749454 -0.18655064 0.053022663 -491.0957 0 927600 -491.0957 -491.0957 -0.00024723266 -0.00046963109 -0.0062719097 0.0059998428 -491.0957 0 927700 -491.0957 -491.0957 1.0673962e-05 -2.9596801e-05 2.4156376e-05 3.746231e-05 -491.0957 0 927800 -491.0957 -491.0957 5.1517264e-08 -1.4069683e-07 3.7892041e-07 -8.3671789e-08 -491.0957 0 927900 -491.0957 -491.0957 -6.9003076e-09 2.8994397e-09 -3.2451477e-08 8.8511147e-09 -491.0957 0 927948 -491.0957 -491.0957 -1.133449e-08 6.0693568e-10 -4.0476605e-09 -3.0562745e-08 -491.0957 0 Loop time of 30.6446 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.084943764 -491.09569847 -491.09569847 Force two-norm initial, final = 1.94736 2.60688e-11 Force max component initial, final = 1.79267 2.42198e-11 Final line search alpha, max atom move = 1 2.42198e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.821 | 27.821 | 27.821 | 0.0 | 90.79 Neigh | 0.92016 | 0.92016 | 0.92016 | 0.0 | 3.00 Comm | 0.58196 | 0.58196 | 0.58196 | 0.0 | 1.90 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 0.01 Other | | 1.319 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927948 -491.30419 -491.30419 -443.47228 285.57423 489.91053 -2105.9016 -491.30419 0 928000 -491.31314 -491.31314 46.448256 -111.07849 44.301582 206.12168 -491.31314 0 928100 -491.31376 -491.31376 11.512348 26.037384 16.189487 -7.6898261 -491.31376 0 928200 -491.3138 -491.3138 -0.10949476 0.27242516 0.39777466 -0.99868408 -491.3138 0 928300 -491.3138 -491.3138 -0.31612051 -1.7835323 0.57441875 0.26075206 -491.3138 0 928400 -491.3138 -491.3138 0.034222604 -0.076393744 0.068039698 0.11102186 -491.3138 0 928462 -491.3138 -491.3138 0.0050103655 0.0083415169 0.0029010358 0.0037885438 -491.3138 0 Loop time of 19.9468 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.304185157 -491.313800905 -491.313800905 Force two-norm initial, final = 1.81499 8.13723e-06 Force max component initial, final = 1.66791 6.60361e-06 Final line search alpha, max atom move = 1 6.60361e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.887 | 16.887 | 16.887 | 0.0 | 84.66 Neigh | 1.9924 | 1.9924 | 1.9924 | 0.0 | 9.99 Comm | 0.28419 | 0.28419 | 0.28419 | 0.0 | 1.42 Output | 0.016631 | 0.016631 | 0.016631 | 0.0 | 0.08 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.01 Other | | 0.7649 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 232 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928462 -491.49954 -491.49954 -390.36629 78.505261 590.7914 -1840.3955 -491.49954 0 928500 -491.50663 -491.50663 6.0882507 25.155068 66.497147 -73.387463 -491.50663 0 928600 -491.5071 -491.5071 -13.908341 -24.311839 -18.944884 1.531701 -491.5071 0 928700 -491.50711 -491.50711 5.2442745 8.8295786 5.885326 1.0179188 -491.50711 0 928800 -491.50711 -491.50711 -0.014335974 -0.030140182 0.069997293 -0.082865033 -491.50711 0 928900 -491.50711 -491.50711 -0.03053287 -0.15625054 -0.023854541 0.088506474 -491.50711 0 929000 -491.50711 -491.50711 -0.003006088 -0.00080118174 0.0069774946 -0.015194577 -491.50711 0 929100 -491.50711 -491.50711 -0.00089865198 -0.0016024174 -0.0071548123 0.0060612737 -491.50711 0 929200 -491.50711 -491.50711 0.0029511809 0.0022129835 0.0035153104 0.0031252488 -491.50711 0 929300 -491.50711 -491.50711 -1.3128174e-06 -5.0535061e-08 -1.3362388e-06 -2.5516783e-06 -491.50711 0 929400 -491.50711 -491.50711 -2.8086858e-08 -1.7735025e-08 -3.4292692e-08 -3.2232856e-08 -491.50711 0 929489 -491.50711 -491.50711 1.4937586e-09 -2.5522929e-08 2.5551987e-09 2.7449006e-08 -491.50711 0 Loop time of 35.1879 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 = -491.499536256 -491.507111847 -491.507111847 Force two-norm initial, final = 1.6092 3.0998e-11 Force max component initial, final = 1.45721 2.17392e-11 Final line search alpha, max atom move = 1 2.17392e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.856 | 31.856 | 31.856 | 0.0 | 90.53 Neigh | 0.9469 | 0.9469 | 0.9469 | 0.0 | 2.69 Comm | 0.60768 | 0.60768 | 0.60768 | 0.0 | 1.73 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0023715 | 0.0023715 | 0.0023715 | 0.0 | 0.01 Other | | 1.774 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929489 -491.65916 -491.65916 -318.6064 -162.85674 692.45684 -1485.4193 -491.65916 0 929500 -491.66279 -491.66279 95.46573 275.41573 -31.937055 42.918512 -491.66279 0 929600 -491.6642 -491.6642 -3.1505702 -0.4724177 -2.7690283 -6.2102645 -491.6642 0 929700 -491.66424 -491.66424 2.3000548 3.4247696 1.4840589 1.9913357 -491.66424 0 929800 -491.66424 -491.66424 0.20790063 0.19179942 -0.65967903 1.0915815 -491.66424 0 929900 -491.66424 -491.66424 0.010987487 -1.0200709 0.72533271 0.32770064 -491.66424 0 930000 -491.66424 -491.66424 0.028066735 0.038501392 0.035278486 0.010420327 -491.66424 0 930063 -491.66424 -491.66424 -0.001899266 -0.0013213908 -0.0018905168 -0.0024858903 -491.66424 0 Loop time of 20.0187 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.659162654 -491.66424489 -491.66424489 Force two-norm initial, final = 1.36432 3.16444e-06 Force max component initial, final = 1.17586 1.96825e-06 Final line search alpha, max atom move = 1 1.96825e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.752 | 17.752 | 17.752 | 0.0 | 88.68 Neigh | 0.82055 | 0.82055 | 0.82055 | 0.0 | 4.10 Comm | 0.51425 | 0.51425 | 0.51425 | 0.0 | 2.57 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.01 Other | | 0.9299 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 77 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930063 -491.77418 -491.77418 -234.88163 -420.03214 782.8103 -1067.423 -491.77418 0 930100 -491.77667 -491.77667 -88.526844 -86.211619 -16.350214 -163.0187 -491.77667 0 930200 -491.77691 -491.77691 9.2655867 2.8016617 16.877531 8.1175673 -491.77691 0 930300 -491.77692 -491.77692 -2.7993219 -2.3222214 -3.4694654 -2.6062788 -491.77692 0 930400 -491.77692 -491.77692 -0.14212557 -0.17223611 -0.94558004 0.69143944 -491.77692 0 930500 -491.77692 -491.77692 0.0089534315 -0.037257968 0.092773168 -0.028654905 -491.77692 0 930600 -491.77692 -491.77692 -1.1660699e-05 -0.00038986713 6.7406986e-05 0.00028747805 -491.77692 0 930700 -491.77692 -491.77692 -4.4873525e-07 1.3050646e-06 -2.389809e-06 -2.6146126e-07 -491.77692 0 930800 -491.77692 -491.77692 -1.8870296e-09 9.6965526e-08 1.2050274e-07 -2.2312935e-07 -491.77692 0 930858 -491.77692 -491.77692 -1.3832078e-07 -5.0114834e-08 -2.3716118e-07 -1.2768634e-07 -491.77692 0 Loop time of 27.7158 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.774183725 -491.776917762 -491.776917762 Force two-norm initial, final = 1.13685 2.17572e-10 Force max component initial, final = 0.844811 1.8762e-10 Final line search alpha, max atom move = 1 1.8762e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.701 | 24.701 | 24.701 | 0.0 | 89.12 Neigh | 1.3238 | 1.3238 | 1.3238 | 0.0 | 4.78 Comm | 0.61487 | 0.61487 | 0.61487 | 0.0 | 2.22 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.018092 | 0.018092 | 0.018092 | 0.0 | 0.07 Other | | 1.057 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930858 -491.84062 -491.84062 -134.05589 -649.01771 854.76617 -607.91612 -491.84062 0 930900 -491.84163 -491.84163 35.189785 5.9513202 87.659311 11.958725 -491.84163 0 931000 -491.84169 -491.84169 -5.7125473 -15.027057 8.3793866 -10.489971 -491.84169 0 931100 -491.8417 -491.8417 1.960218 5.6748295 -0.32441853 0.53024299 -491.8417 0 931200 -491.8417 -491.8417 2.5490993 4.2143458 -0.21952654 3.6524785 -491.8417 0 931300 -491.8417 -491.8417 0.026366254 -0.047514454 0.21512415 -0.088510939 -491.8417 0 931400 -491.8417 -491.8417 -0.00031313375 -0.012640851 0.0085226588 0.0031787912 -491.8417 0 931402 -491.8417 -491.8417 0.0081162719 0.021093713 -0.0034933278 0.0067484305 -491.8417 0 Loop time of 19.078 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 = -491.840617392 -491.841696228 -491.841696228 Force two-norm initial, final = 0.990769 2.33508e-05 Force max component initial, final = 0.676414 1.66954e-05 Final line search alpha, max atom move = 1 1.66954e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.895 | 16.895 | 16.895 | 0.0 | 88.56 Neigh | 0.8242 | 0.8242 | 0.8242 | 0.0 | 4.32 Comm | 0.48283 | 0.48283 | 0.48283 | 0.0 | 2.53 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.01 Other | | 0.8741 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931402 -491.86059 -491.86059 -42.585847 -838.66946 892.32299 -181.41107 -491.86059 0 931500 -491.86094 -491.86094 3.9888826 18.349762 -3.8904995 -2.4926148 -491.86094 0 931600 -491.86094 -491.86094 -1.1147043 -1.7341671 0.4372913 -2.047237 -491.86094 0 931700 -491.86094 -491.86094 -0.55060322 -0.29648303 -0.66978678 -0.68553986 -491.86094 0 931800 -491.86094 -491.86094 0.17562981 -0.67924719 1.4366224 -0.23048579 -491.86094 0 931900 -491.86094 -491.86094 0.12800432 0.11919696 0.21560857 0.049207436 -491.86094 0 932000 -491.86094 -491.86094 0.001232117 0.0016377651 0.0020503455 8.2403941e-06 -491.86094 0 932100 -491.86094 -491.86094 1.3987434e-05 -6.0058586e-06 9.1255548e-05 -4.3287386e-05 -491.86094 0 932200 -491.86094 -491.86094 1.0214415e-08 8.1976652e-09 9.4386509e-09 1.300693e-08 -491.86094 0 932300 -491.86094 -491.86094 2.8767796e-09 2.1212644e-09 4.3556219e-09 2.1534526e-09 -491.86094 0 932311 -491.86094 -491.86094 -3.2010974e-10 -7.5905428e-09 -2.4189881e-09 9.0492017e-09 -491.86094 0 Loop time of 30.632 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.860593981 -491.860944634 -491.860944634 Force two-norm initial, final = 0.981313 9.95935e-12 Force max component initial, final = 0.706079 7.16066e-12 Final line search alpha, max atom move = 1 7.16066e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.084 | 28.084 | 28.084 | 0.0 | 91.68 Neigh | 0.38012 | 0.38012 | 0.38012 | 0.0 | 1.24 Comm | 0.49474 | 0.49474 | 0.49474 | 0.0 | 1.62 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0020676 | 0.0020676 | 0.0020676 | 0.0 | 0.01 Other | | 1.671 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932311 -491.84148 -491.84148 43.224804 -949.72106 894.13803 185.25744 -491.84148 0 932400 -491.84185 -491.84185 0.76018019 3.2767318 0.92692505 -1.9231163 -491.84185 0 932500 -491.84185 -491.84185 0.43083532 0.62340439 0.27940236 0.38969921 -491.84185 0 932600 -491.84185 -491.84185 0.067991724 0.084947903 0.079782918 0.03924435 -491.84185 0 932700 -491.84185 -491.84185 0.33443691 0.67089286 0.11027966 0.22213821 -491.84185 0 932800 -491.84185 -491.84185 0.0058538343 0.0056661888 0.0079388259 0.0039564883 -491.84185 0 932900 -491.84185 -491.84185 0.00020712794 0.00021781509 0.0003055695 9.7999225e-05 -491.84185 0 932994 -491.84185 -491.84185 6.7637143e-07 1.721886e-06 6.9848609e-07 -3.9125785e-07 -491.84185 0 Loop time of 23.0109 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 = -491.841477612 -491.841848352 -491.841848352 Force two-norm initial, final = 1.044 1.55803e-09 Force max component initial, final = 0.75148 1.36303e-09 Final line search alpha, max atom move = 1 1.36303e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.264 | 21.264 | 21.264 | 0.0 | 92.41 Neigh | 0.28368 | 0.28368 | 0.28368 | 0.0 | 1.23 Comm | 0.5594 | 0.5594 | 0.5594 | 0.0 | 2.43 Output | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.09 Modify | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.10 Other | | 0.861 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932994 -491.79429 -491.79429 105.91679 -993.28705 856.3801 454.65732 -491.79429 0 933000 -491.79486 -491.79486 35.116676 68.514751 43.180738 -6.3454623 -491.79486 0 933100 -491.79502 -491.79502 1.7104036 9.1955989 2.8872464 -6.9516344 -491.79502 0 933200 -491.79502 -491.79502 0.50899961 0.51945304 0.62311442 0.38443136 -491.79502 0 933300 -491.79502 -491.79502 -0.070591323 -0.02395748 -0.011953525 -0.17586297 -491.79502 0 933400 -491.79502 -491.79502 0.27814833 0.33923537 0.23171639 0.26349321 -491.79502 0 933488 -491.79502 -491.79502 0.0026850855 0.0022061748 0.0024317676 0.0034173141 -491.79502 0 Loop time of 16.957 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.794289827 -491.795020518 -491.795020518 Force two-norm initial, final = 1.10536 3.9869e-06 Force max component initial, final = 0.78597 2.70388e-06 Final line search alpha, max atom move = 1 2.70388e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.255 | 15.255 | 15.255 | 0.0 | 89.96 Neigh | 0.50219 | 0.50219 | 0.50219 | 0.0 | 2.96 Comm | 0.29389 | 0.29389 | 0.29389 | 0.0 | 1.73 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.9043 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 933488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933488 -491.73114 -491.73114 141.99205 -966.38624 781.20119 611.16119 -491.73114 0 933500 -491.73205 -491.73205 53.380566 174.50399 117.69929 -132.06158 -491.73205 0 933600 -491.73218 -491.73218 1.3213593 0.08174165 3.1279963 0.75434 -491.73218 0 933700 -491.73218 -491.73218 -0.20031819 0.06386929 0.62632759 -1.2911514 -491.73218 0 933800 -491.73218 -491.73218 -0.037551886 -0.035694231 -0.2317698 0.15480837 -491.73218 0 933900 -491.73218 -491.73218 0.010283702 0.18024527 -0.11851322 -0.030880945 -491.73218 0 934000 -491.73218 -491.73218 0.00042968705 0.0025880708 0.0014820034 -0.0027810131 -491.73218 0 934100 -491.73218 -491.73218 1.8809057e-06 5.9214988e-07 8.7505043e-06 -3.6999372e-06 -491.73218 0 934200 -491.73218 -491.73218 2.9532873e-08 1.2154142e-07 -1.0893952e-07 7.5996718e-08 -491.73218 0 934300 -491.73218 -491.73218 1.8344316e-07 1.7957098e-07 1.4222416e-07 2.2853435e-07 -491.73218 0 934400 -491.73218 -491.73218 5.4952172e-09 -1.6420737e-09 1.174887e-08 6.3788553e-09 -491.73218 0 934500 -491.73218 -491.73218 -4.4882885e-09 -1.1664849e-08 -2.6580346e-10 -1.5342129e-09 -491.73218 0 934501 -491.73218 -491.73218 4.6524557e-09 -4.3483214e-10 8.1671934e-09 6.2250059e-09 -491.73218 0 Loop time of 34.2495 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.731141179 -491.73218376 -491.73218376 Force two-norm initial, final = 1.10827 8.62442e-12 Force max component initial, final = 0.764727 6.46151e-12 Final line search alpha, max atom move = 1 6.46151e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.533 | 31.533 | 31.533 | 0.0 | 92.07 Neigh | 0.3292 | 0.3292 | 0.3292 | 0.0 | 0.96 Comm | 0.53631 | 0.53631 | 0.53631 | 0.0 | 1.57 Output | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.00 Modify | 0.0023789 | 0.0023789 | 0.0023789 | 0.0 | 0.01 Other | | 1.848 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 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 : 934501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934501 -491.66331 -491.66331 150.35578 -882.49011 672.88795 660.6695 -491.66331 0 934600 -491.66441 -491.66441 7.7847095 -7.9045284 5.5990995 25.659557 -491.66441 0 934700 -491.66442 -491.66442 -0.033403808 -0.27720793 -0.032725872 0.20972238 -491.66442 0 934796 -491.66442 -491.66442 0.011673737 -0.017195035 -0.0044553903 0.056671636 -491.66442 0 Loop time of 10.4703 on 1 procs for 295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.663309173 -491.664419027 -491.664419027 Force two-norm initial, final = 1.03752 7.68737e-05 Force max component initial, final = 0.698391 4.48452e-05 Final line search alpha, max atom move = 1 4.48452e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1565 | 9.1565 | 9.1565 | 0.0 | 87.45 Neigh | 0.59247 | 0.59247 | 0.59247 | 0.0 | 5.66 Comm | 0.34462 | 0.34462 | 0.34462 | 0.0 | 3.29 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.01 Other | | 0.3759 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934796 -491.6003 -491.6003 139.21911 -741.22368 542.89384 615.98716 -491.6003 0 934800 -491.60089 -491.60089 57.651195 -300.12822 -74.095243 547.17705 -491.60089 0 934900 -491.60122 -491.60122 -2.4379694 -15.64601 3.6229138 4.7091885 -491.60122 0 935000 -491.60122 -491.60122 2.9529442 2.0969312 6.6019372 0.15996425 -491.60122 0 935100 -491.60122 -491.60122 -0.88051434 -0.25500903 0.030756572 -2.4172906 -491.60122 0 935200 -491.60122 -491.60122 -0.10037841 -0.087252501 -0.1267495 -0.08713323 -491.60122 0 935300 -491.60122 -491.60122 0.022068161 0.021692135 0.023390837 0.02112151 -491.60122 0 935400 -491.60122 -491.60122 0.0073477583 0.0024216978 -0.0081119437 0.027733521 -491.60122 0 935500 -491.60122 -491.60122 7.4175164e-05 -0.0023165547 -0.0023429191 0.0048819993 -491.60122 0 935600 -491.60122 -491.60122 -1.5171142e-07 -6.6813958e-08 -2.1280475e-07 -1.7551555e-07 -491.60122 0 935688 -491.60122 -491.60122 1.2469345e-08 1.6221695e-08 2.6853234e-08 -5.6668928e-09 -491.60122 0 Loop time of 30.2078 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.600297461 -491.60121999 -491.60121999 Force two-norm initial, final = 0.891076 2.77526e-11 Force max component initial, final = 0.586643 2.12507e-11 Final line search alpha, max atom move = 1 2.12507e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.789 | 27.789 | 27.789 | 0.0 | 91.99 Neigh | 0.67362 | 0.67362 | 0.67362 | 0.0 | 2.23 Comm | 0.54949 | 0.54949 | 0.54949 | 0.0 | 1.82 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.002074 | 0.002074 | 0.002074 | 0.0 | 0.01 Other | | 1.193 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935688 -491.54939 -491.54939 113.4322 -562.85491 403.60703 499.54448 -491.54939 0 935700 -491.54989 -491.54989 68.346375 13.956978 85.672139 105.41001 -491.54989 0 935800 -491.54998 -491.54998 -0.46349005 -0.8620394 -1.5519683 1.0235375 -491.54998 0 935900 -491.54998 -491.54998 0.56845892 2.8237233 -0.3397832 -0.77856331 -491.54998 0 936000 -491.54998 -491.54998 -0.012995712 0.0024354001 -0.020784007 -0.020638528 -491.54998 0 936100 -491.54998 -491.54998 -5.6694737e-06 -5.7171837e-06 -7.392648e-06 -3.8985895e-06 -491.54998 0 936200 -491.54998 -491.54998 6.9156472e-09 5.5303605e-09 2.9031403e-10 1.4926267e-08 -491.54998 0 936300 -491.54998 -491.54998 -1.4353724e-08 -1.5983241e-08 -2.2068561e-08 -5.0093682e-09 -491.54998 0 936308 -491.54998 -491.54998 -3.5491915e-09 -5.019237e-09 -7.2986362e-09 1.6702985e-09 -491.54998 0 Loop time of 21.0251 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.549386557 -491.549980115 -491.549980115 Force two-norm initial, final = 0.689185 1.05597e-11 Force max component initial, final = 0.445507 5.77656e-12 Final line search alpha, max atom move = 1 5.77656e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.12 | 19.12 | 19.12 | 0.0 | 90.94 Neigh | 0.52587 | 0.52587 | 0.52587 | 0.0 | 2.50 Comm | 0.34399 | 0.34399 | 0.34399 | 0.0 | 1.64 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.01 Other | | 1.034 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 936308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936308 -491.51571 -491.51571 75.551187 -360.40598 253.75283 333.3067 -491.51571 0 936400 -491.51597 -491.51597 -2.2197896 -18.079867 3.736203 7.6842947 -491.51597 0 936500 -491.51597 -491.51597 1.7093312 3.5940292 0.20187397 1.3320905 -491.51597 0 936600 -491.51597 -491.51597 -0.89158716 -3.2562084 0.78803061 -0.2065837 -491.51597 0 936700 -491.51597 -491.51597 0.14274263 0.36033175 -0.76979588 0.83769202 -491.51597 0 936800 -491.51597 -491.51597 0.0031284989 0.014717652 0.01525555 -0.020587705 -491.51597 0 936900 -491.51597 -491.51597 -0.00036696808 0.00076034843 0.0025337596 -0.0043950123 -491.51597 0 937000 -491.51597 -491.51597 -1.1014245e-05 1.2739192e-05 -6.6942524e-06 -3.9087675e-05 -491.51597 0 937100 -491.51597 -491.51597 -7.6433702e-09 2.8351352e-08 -2.4184393e-08 -2.7097069e-08 -491.51597 0 937117 -491.51597 -491.51597 6.0820287e-09 7.2216551e-09 6.9650488e-09 4.0593823e-09 -491.51597 0 Loop time of 27.3027 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.515707418 -491.515970097 -491.515970097 Force two-norm initial, final = 0.446546 1.51386e-11 Force max component initial, final = 0.285285 5.71737e-12 Final line search alpha, max atom move = 1 5.71737e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.187 | 25.187 | 25.187 | 0.0 | 92.25 Neigh | 0.43394 | 0.43394 | 0.43394 | 0.0 | 1.59 Comm | 0.46648 | 0.46648 | 0.46648 | 0.0 | 1.71 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0019422 | 0.0019422 | 0.0019422 | 0.0 | 0.01 Other | | 1.212 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937117 -491.5023 -491.5023 30.401472 -138.36719 97.313464 132.25814 -491.5023 0 937200 -491.50235 -491.50235 0.66393755 1.1545437 1.0038434 -0.16657438 -491.50235 0 937300 -491.50235 -491.50235 -0.72226454 -0.72312324 -0.49266229 -0.9510081 -491.50235 0 937400 -491.50235 -491.50235 -0.05909245 0.0034904982 -0.088544835 -0.092223013 -491.50235 0 937500 -491.50235 -491.50235 -0.072129677 -0.072010588 -0.078105664 -0.066272778 -491.50235 0 937600 -491.50235 -491.50235 -8.9285018e-05 -0.00014360842 -1.7419606e-05 -0.00010682703 -491.50235 0 937612 -491.50235 -491.50235 1.9185146e-05 -0.00018895524 0.00016080507 8.5705605e-05 -491.50235 0 Loop time of 16.5757 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 = energy tolerance Energy initial, next-to-last, final = -491.502300994 -491.502348556 -491.502348556 Force two-norm initial, final = 0.174296 2.12373e-07 Force max component initial, final = 0.109531 1.49586e-07 Final line search alpha, max atom move = 1 1.49586e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.496 | 15.496 | 15.496 | 0.0 | 93.48 Neigh | 0.10055 | 0.10055 | 0.10055 | 0.0 | 0.61 Comm | 0.30634 | 0.30634 | 0.30634 | 0.0 | 1.85 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.021622 | 0.021622 | 0.021622 | 0.0 | 0.13 Other | | 0.6513 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 937612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937612 -491.51027 -491.51027 -15.511094 84.498442 -56.267011 -74.764714 -491.51027 0 937700 -491.51029 -491.51029 -0.075007991 2.0029596 -1.0810063 -1.1469773 -491.51029 0 937800 -491.51029 -491.51029 -1.44426 -0.65002584 -2.3383962 -1.3443581 -491.51029 0 937900 -491.51029 -491.51029 0.015684353 0.070899361 0.22604916 -0.24989546 -491.51029 0 938000 -491.51029 -491.51029 0.00090701119 0.0041414409 -0.0059296221 0.0045092147 -491.51029 0 938100 -491.51029 -491.51029 -4.8489891e-06 -3.1968897e-05 1.9108922e-05 -1.6869929e-06 -491.51029 0 938200 -491.51029 -491.51029 9.9622432e-09 3.146807e-07 -1.4474749e-07 -1.4004648e-07 -491.51029 0 938300 -491.51029 -491.51029 -4.6382197e-09 -4.2636531e-09 4.199811e-09 -1.3850817e-08 -491.51029 0 938379 -491.51029 -491.51029 2.0647531e-08 3.8170696e-08 2.1117656e-08 2.6542401e-09 -491.51029 0 Loop time of 25.5074 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 = -491.510273246 -491.510294321 -491.510294321 Force two-norm initial, final = 0.103144 3.57105e-11 Force max component initial, final = 0.06689 3.02152e-11 Final line search alpha, max atom move = 1 3.02152e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.384 | 23.384 | 23.384 | 0.0 | 91.67 Neigh | 0.16497 | 0.16497 | 0.16497 | 0.0 | 0.65 Comm | 0.52599 | 0.52599 | 0.52599 | 0.0 | 2.06 Output | 0.020718 | 0.020718 | 0.020718 | 0.0 | 0.08 Modify | 0.018153 | 0.018153 | 0.018153 | 0.0 | 0.07 Other | | 1.394 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 938379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938379 -491.53891 -491.53891 -59.547281 304.4 -206.38386 -276.65798 -491.53891 0 938400 -491.53908 -491.53908 -6.8369722 -28.032441 27.381641 -19.860117 -491.53908 0 938500 -491.5391 -491.5391 -3.4650232 -0.46220889 -3.3368586 -6.5960022 -491.5391 0 938600 -491.5391 -491.5391 -0.8949127 -1.6640542 -1.590521 0.5698371 -491.5391 0 938700 -491.5391 -491.5391 -0.020027157 -0.087851468 0.068791646 -0.041021648 -491.5391 0 938800 -491.5391 -491.5391 -0.0044043007 -0.0070841451 -0.0038298073 -0.0022989496 -491.5391 0 938900 -491.5391 -491.5391 -4.4973821e-05 -8.241398e-05 -6.6793781e-06 -4.5828104e-05 -491.5391 0 939000 -491.5391 -491.5391 -3.7154729e-06 -5.0850245e-06 -1.6245906e-06 -4.4368036e-06 -491.5391 0 939100 -491.5391 -491.5391 2.8711637e-08 3.6931019e-08 1.8515628e-08 3.0688264e-08 -491.5391 0 939200 -491.5391 -491.5391 2.675155e-08 3.5856666e-08 7.7080399e-08 -3.2682414e-08 -491.5391 0 939218 -491.5391 -491.5391 -1.0802795e-08 -2.3115066e-08 1.025235e-08 -1.9545669e-08 -491.5391 0 Loop time of 27.9809 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.538914278 -491.539102296 -491.539102296 Force two-norm initial, final = 0.372112 2.64155e-11 Force max component initial, final = 0.240965 1.82954e-11 Final line search alpha, max atom move = 1 1.82954e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.786 | 25.786 | 25.786 | 0.0 | 92.16 Neigh | 0.28668 | 0.28668 | 0.28668 | 0.0 | 1.02 Comm | 0.54705 | 0.54705 | 0.54705 | 0.0 | 1.96 Output | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.00 Modify | 0.0019343 | 0.0019343 | 0.0019343 | 0.0 | 0.01 Other | | 1.358 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939218 -491.58566 -491.58566 -93.780899 509.77447 -350.39087 -440.72629 -491.58566 0 939300 -491.58615 -491.58615 -3.9344539 -7.0029614 -4.0917419 -0.70865838 -491.58615 0 939400 -491.58615 -491.58615 0.092937243 -0.061085762 0.17680985 0.16308764 -491.58615 0 939500 -491.58615 -491.58615 -0.033021154 -0.20720012 -0.10702422 0.21516088 -491.58615 0 939572 -491.58615 -491.58615 0.00051663497 -0.011361344 0.0017588573 0.011152392 -491.58615 0 Loop time of 12.1949 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.585664827 -491.586152467 -491.586152467 Force two-norm initial, final = 0.61334 1.70063e-05 Force max component initial, final = 0.403526 8.99125e-06 Final line search alpha, max atom move = 1 8.99125e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 88.97 Neigh | 0.50216 | 0.50216 | 0.50216 | 0.0 | 4.12 Comm | 0.2424 | 0.2424 | 0.2424 | 0.0 | 1.99 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.01 Other | | 0.5994 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 939572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939572 -491.64593 -491.64593 -128.04041 683.85568 -495.16569 -572.81123 -491.64593 0 939600 -491.64668 -491.64668 18.720472 49.341371 20.742095 -13.92205 -491.64668 0 939700 -491.64675 -491.64675 -0.54734886 -0.044487061 -0.66169435 -0.93586517 -491.64675 0 939800 -491.64675 -491.64675 0.17707164 -0.069361575 0.8954888 -0.2949123 -491.64675 0 939900 -491.64675 -491.64675 0.22032779 0.076951539 0.27408069 0.30995115 -491.64675 0 940000 -491.64675 -491.64675 0.0049994569 0.0060495289 0.0055066502 0.0034421915 -491.64675 0 940100 -491.64675 -491.64675 3.2659955e-06 -3.8733867e-05 2.0420526e-05 2.8111328e-05 -491.64675 0 940200 -491.64675 -491.64675 -2.5224274e-08 -3.1262984e-08 -2.7885906e-08 -1.6523931e-08 -491.64675 0 940247 -491.64675 -491.64675 -4.0584615e-09 -3.316171e-09 1.273985e-09 -1.0133198e-08 -491.64675 0 Loop time of 22.8779 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.645929105 -491.646752316 -491.646752316 Force two-norm initial, final = 0.82237 1.27406e-11 Force max component initial, final = 0.541295 8.02138e-12 Final line search alpha, max atom move = 1 8.02138e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.567 | 20.567 | 20.567 | 0.0 | 89.90 Neigh | 0.55983 | 0.55983 | 0.55983 | 0.0 | 2.45 Comm | 0.45211 | 0.45211 | 0.45211 | 0.0 | 1.98 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.01 Other | | 1.297 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 940247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940247 -491.71297 -491.71297 -144.7138 829.3342 -624.79274 -638.68284 -491.71297 0 940300 -491.71398 -491.71398 -4.6448144 0.61480098 -2.5793608 -11.969883 -491.71398 0 940400 -491.71403 -491.71403 1.4430795 1.3142583 2.1150972 0.89988299 -491.71403 0 940500 -491.71403 -491.71403 0.76143787 1.2543779 -0.081097093 1.1110328 -491.71403 0 940599 -491.71403 -491.71403 0.069544551 0.32994318 -0.085525042 -0.03578448 -491.71403 0 Loop time of 12.5857 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.712970849 -491.714026881 -491.714026881 Force two-norm initial, final = 0.980031 0.000303419 Force max component initial, final = 0.656398 0.000261037 Final line search alpha, max atom move = 1 0.000261037 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.976 | 10.976 | 10.976 | 0.0 | 87.21 Neigh | 0.71661 | 0.71661 | 0.71661 | 0.0 | 5.69 Comm | 0.25907 | 0.25907 | 0.25907 | 0.0 | 2.06 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.01 Other | | 0.6329 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940599 -491.77793 -491.77793 -131.97455 934.85934 -727.81932 -602.96366 -491.77793 0 940600 -491.7782 -491.7782 144.02842 166.48679 5.8678132 259.73066 -491.7782 0 940700 -491.77897 -491.77897 4.6546412 -7.8048851 -8.0509951 29.819804 -491.77897 0 940800 -491.77898 -491.77898 0.28709759 -0.31462299 0.73700539 0.43891037 -491.77898 0 940900 -491.77898 -491.77898 0.04278644 0.094453635 0.031656612 0.0022490731 -491.77898 0 941000 -491.77898 -491.77898 -0.0026793571 -0.0017675664 -0.001876693 -0.0043938118 -491.77898 0 941100 -491.77898 -491.77898 -7.5200124e-05 -4.6128197e-05 -0.00011238217 -6.7090005e-05 -491.77898 0 941200 -491.77898 -491.77898 2.3146355e-07 -3.3242797e-07 -1.9576074e-07 1.2225794e-06 -491.77898 0 941277 -491.77898 -491.77898 -7.7377843e-09 1.477865e-08 -3.4624665e-08 -3.3673376e-09 -491.77898 0 Loop time of 23.1885 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.777928211 -491.778975787 -491.778975787 Force two-norm initial, final = 1.06503 3.3293e-11 Force max component initial, final = 0.739857 2.7408e-11 Final line search alpha, max atom move = 1 2.7408e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.789 | 20.789 | 20.789 | 0.0 | 89.65 Neigh | 0.7024 | 0.7024 | 0.7024 | 0.0 | 3.03 Comm | 0.43373 | 0.43373 | 0.43373 | 0.0 | 1.87 Output | 0.020748 | 0.020748 | 0.020748 | 0.0 | 0.09 Modify | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.09 Other | | 1.22 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941277 -491.83 -491.83 -107.63474 980.8242 -816.91953 -486.80889 -491.83 0 941300 -491.83073 -491.83073 17.583097 -23.11196 98.562618 -22.701367 -491.83073 0 941400 -491.8308 -491.8308 -3.4344826 -6.3840718 -6.0205003 2.1011244 -491.8308 0 941500 -491.8308 -491.8308 -0.43278032 -0.89023308 -2.6623428 2.2542349 -491.8308 0 941600 -491.8308 -491.8308 -0.10030124 -0.12828206 0.073954365 -0.24657602 -491.8308 0 941700 -491.8308 -491.8308 -0.0070743791 -0.024605418 -0.0048058085 0.0081880887 -491.8308 0 941767 -491.8308 -491.8308 -0.0001238347 -0.00057506148 0.00035082412 -0.00014726673 -491.8308 0 Loop time of 16.7084 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.830002706 -491.830803923 -491.830803923 Force two-norm initial, final = 1.08925 7.1223e-07 Force max component initial, final = 0.776177 4.54866e-07 Final line search alpha, max atom move = 1 4.54866e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.869 | 14.869 | 14.869 | 0.0 | 88.99 Neigh | 0.46771 | 0.46771 | 0.46771 | 0.0 | 2.80 Comm | 0.43163 | 0.43163 | 0.43163 | 0.0 | 2.58 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.01 Other | | 0.9391 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941767 -491.85741 -491.85741 -50.813329 964.04562 -869.13052 -247.35508 -491.85741 0 941800 -491.85783 -491.85783 -1.7528491 -22.783082 25.38539 -7.8608554 -491.85783 0 941900 -491.85784 -491.85784 -2.0759194 -2.8414924 -6.7192642 3.3329984 -491.85784 0 942000 -491.85785 -491.85785 -0.69745975 -1.6422486 0.096395248 -0.54652594 -491.85785 0 942100 -491.85785 -491.85785 -0.13129752 -0.03892578 -0.17551524 -0.17945155 -491.85785 0 942200 -491.85785 -491.85785 -8.8424522e-05 -9.2281756e-05 -8.7683498e-05 -8.5308312e-05 -491.85785 0 942300 -491.85785 -491.85785 -3.5175809e-09 1.8640151e-08 4.5600319e-09 -3.3752926e-08 -491.85785 0 942357 -491.85785 -491.85785 1.3604492e-09 8.0762317e-10 2.65094e-09 6.2278457e-10 -491.85785 0 Loop time of 19.7647 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.8574134 -491.857847212 -491.857847212 Force two-norm initial, final = 1.04808 4.96028e-12 Force max component initial, final = 0.762853 2.09839e-12 Final line search alpha, max atom move = 1 2.09839e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.186 | 18.186 | 18.186 | 0.0 | 92.01 Neigh | 0.24617 | 0.24617 | 0.24617 | 0.0 | 1.25 Comm | 0.26049 | 0.26049 | 0.26049 | 0.0 | 1.32 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.01 Other | | 1.07 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 942357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942357 -491.8487 -491.8487 20.92339 868.35939 -894.65506 89.065844 -491.8487 0 942400 -491.849 -491.849 -1.2725198 1.397991 -16.576504 11.360954 -491.849 0 942500 -491.849 -491.849 2.7484308 -0.23814865 5.7861451 2.6972959 -491.849 0 942600 -491.849 -491.849 1.5206428 2.0527721 -0.89267448 3.4018309 -491.849 0 942700 -491.849 -491.849 0.45247127 -0.95072439 1.3914047 0.91673345 -491.849 0 942800 -491.849 -491.849 -0.034055696 -0.60766989 0.20737281 0.29812998 -491.849 0 942900 -491.849 -491.849 0.0034285224 0.012353407 0.001461577 -0.0035294163 -491.849 0 943000 -491.849 -491.849 0.00015136561 0.00039927899 -0.00019750521 0.00025232304 -491.849 0 943100 -491.849 -491.849 -1.0789433e-07 6.2968335e-05 -5.9843057e-05 -3.4489614e-06 -491.849 0 943196 -491.849 -491.849 1.9579053e-08 6.6026881e-09 7.188205e-09 4.4946267e-08 -491.849 0 Loop time of 28.0107 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.848701177 -491.848999856 -491.848999856 Force two-norm initial, final = 0.989814 3.80123e-11 Force max component initial, final = 0.707925 3.55648e-11 Final line search alpha, max atom move = 1 3.55648e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.766 | 25.766 | 25.766 | 0.0 | 91.98 Neigh | 0.19358 | 0.19358 | 0.19358 | 0.0 | 0.69 Comm | 0.76444 | 0.76444 | 0.76444 | 0.0 | 2.73 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.042795 | 0.042795 | 0.042795 | 0.0 | 0.15 Other | | 1.244 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 943196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943196 -491.79524 -491.79524 111.18157 706.52864 -886.19446 513.21054 -491.79524 0 943200 -491.79576 -491.79576 131.292 -397.26887 526.41567 264.72919 -491.79576 0 943300 -491.79606 -491.79606 -11.424785 -1.0060434 -17.901413 -15.3669 -491.79606 0 943400 -491.79606 -491.79606 -4.1556634 -3.6414235 -2.4036093 -6.4219573 -491.79606 0 943500 -491.79606 -491.79606 -0.39859372 0.91106448 -0.83981346 -1.2670322 -491.79606 0 943600 -491.79606 -491.79606 0.13573373 -0.53390601 -0.15802386 1.099131 -491.79606 0 943700 -491.79606 -491.79606 0.0018022622 0.031746544 -0.024033793 -0.0023059649 -491.79606 0 943800 -491.79606 -491.79606 0.00078020794 0.00036731634 0.0012452035 0.00072810401 -491.79606 0 943900 -491.79606 -491.79606 -1.1130889e-06 -8.5129519e-06 -8.4338782e-06 1.3607563e-05 -491.79606 0 944000 -491.79606 -491.79606 1.7140346e-08 1.035533e-07 5.6059679e-08 -1.0819194e-07 -491.79606 0 944018 -491.79606 -491.79606 -8.0562831e-09 -2.7131306e-08 -2.3120545e-08 2.6083002e-08 -491.79606 0 Loop time of 27.6254 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.795240541 -491.796063575 -491.796063575 Force two-norm initial, final = 0.995039 3.55514e-11 Force max component initial, final = 0.701238 2.14641e-11 Final line search alpha, max atom move = 1 2.14641e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.39 | 25.39 | 25.39 | 0.0 | 91.91 Neigh | 0.41226 | 0.41226 | 0.41226 | 0.0 | 1.49 Comm | 0.62522 | 0.62522 | 0.62522 | 0.0 | 2.26 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 0.01 Other | | 1.195 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 944018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944018 -491.69305 -491.69305 210.74247 485.41794 -834.92125 981.7307 -491.69305 0 944100 -491.69532 -491.69532 9.6133408 38.715329 -11.067765 1.1924589 -491.69532 0 944200 -491.69534 -491.69534 1.6544668 -2.1286848 -1.8690199 8.961105 -491.69534 0 944300 -491.69534 -491.69534 0.28707459 0.06081115 1.8616126 -1.0612 -491.69534 0 944400 -491.69534 -491.69534 0.0084075782 0.0069823797 0.0051707599 0.013069595 -491.69534 0 944500 -491.69534 -491.69534 -7.7672352e-07 -1.1016702e-06 -1.0630214e-06 -1.6547893e-07 -491.69534 0 944546 -491.69534 -491.69534 -2.2233518e-07 -1.7300325e-07 -2.8816033e-07 -2.0584194e-07 -491.69534 0 Loop time of 18.0206 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.693045236 -491.69534077 -491.69534077 Force two-norm initial, final = 1.1232 3.17463e-10 Force max component initial, final = 0.776881 2.28129e-10 Final line search alpha, max atom move = 1 2.28129e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.224 | 16.224 | 16.224 | 0.0 | 90.03 Neigh | 0.5065 | 0.5065 | 0.5065 | 0.0 | 2.81 Comm | 0.38046 | 0.38046 | 0.38046 | 0.0 | 2.11 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.01 Other | | 0.908 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 944546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944546 -491.54418 -491.54418 314.26304 240.67776 -757.37713 1459.4885 -491.54418 0 944600 -491.54869 -491.54869 21.046663 23.698635 43.789918 -4.3485653 -491.54869 0 944700 -491.54882 -491.54882 -25.825522 -38.613568 -24.237716 -14.625283 -491.54882 0 944800 -491.54883 -491.54883 -3.0834109 0.57479741 -2.4650951 -7.3599352 -491.54883 0 944900 -491.54884 -491.54884 0.92017479 0.42129972 1.3853868 0.95383785 -491.54884 0 945000 -491.54884 -491.54884 -0.43078074 0.21245967 -1.057627 -0.4471749 -491.54884 0 945100 -491.54884 -491.54884 0.0004682618 0.012667661 -0.015837247 0.0045743709 -491.54884 0 945200 -491.54884 -491.54884 -0.00017491538 -0.010627131 0.0094558266 0.00064655829 -491.54884 0 945268 -491.54884 -491.54884 0.0016715701 0.0016381014 0.0017489083 0.0016277006 -491.54884 0 Loop time of 25.3856 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 = energy tolerance Energy initial, next-to-last, final = -491.544182399 -491.548835644 -491.548835644 Force two-norm initial, final = 1.37434 2.33089e-06 Force max component initial, final = 1.15508 1.38472e-06 Final line search alpha, max atom move = 1 1.38472e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.885 | 21.885 | 21.885 | 0.0 | 86.21 Neigh | 1.5567 | 1.5567 | 1.5567 | 0.0 | 6.13 Comm | 0.52214 | 0.52214 | 0.52214 | 0.0 | 2.06 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.01 Other | | 1.42 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 134 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945268 -491.35642 -491.35642 397.72667 -20.859335 -660.2042 1874.2435 -491.35642 0 945300 -491.36314 -491.36314 -6.8164558 319.50307 -8.4424773 -331.50996 -491.36314 0 945400 -491.36376 -491.36376 -2.5677576 -0.11390519 -2.8628273 -4.7265405 -491.36376 0 945500 -491.36377 -491.36377 -0.94610997 -0.05898776 -1.5537281 -1.225614 -491.36377 0 945600 -491.36377 -491.36377 -0.34699961 0.1113441 0.69859905 -1.850942 -491.36377 0 945700 -491.36377 -491.36377 0.011229483 -0.031920492 -0.72668649 0.79229543 -491.36377 0 945800 -491.36377 -491.36377 -8.6661806e-05 0.0016386008 -0.0049489848 0.0030503985 -491.36377 0 945900 -491.36377 -491.36377 -7.7053203e-05 0.00014080966 -3.5891634e-05 -0.00033607763 -491.36377 0 945995 -491.36377 -491.36377 -4.8386779e-07 1.5061174e-06 -3.6611027e-06 7.0338189e-07 -491.36377 0 Loop time of 24.9061 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.356419742 -491.363766214 -491.363766214 Force two-norm initial, final = 1.65343 3.51364e-09 Force max component initial, final = 1.48359 2.89917e-09 Final line search alpha, max atom move = 1 2.89917e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.169 | 22.169 | 22.169 | 0.0 | 89.01 Neigh | 0.96916 | 0.96916 | 0.96916 | 0.0 | 3.89 Comm | 0.50727 | 0.50727 | 0.50727 | 0.0 | 2.04 Output | 0.020785 | 0.020785 | 0.020785 | 0.0 | 0.08 Modify | 0.0017326 | 0.0017326 | 0.0017326 | 0.0 | 0.01 Other | | 1.238 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 77 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 : 945995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945995 -491.1412 -491.1412 465.74124 -254.61564 -556.84207 2208.6814 -491.1412 0 946000 -491.14762 -491.14762 -186.36701 -269.68329 -108.10799 -181.30977 -491.14762 0 946100 -491.15094 -491.15094 19.744716 42.652242 4.7299532 11.851953 -491.15094 0 946200 -491.15095 -491.15095 1.5064891 4.6307731 -1.4928362 1.3815303 -491.15095 0 946300 -491.15095 -491.15095 -1.4923161 -1.6411605 0.35513305 -3.1909208 -491.15095 0 946400 -491.15095 -491.15095 -0.10006298 0.1169743 -0.76891174 0.3517485 -491.15095 0 946500 -491.15095 -491.15095 -0.0010558361 3.4764949e-06 -0.015018106 0.011847121 -491.15095 0 946600 -491.15095 -491.15095 -0.0018069736 -0.00060285186 -0.0024445289 -0.0023735399 -491.15095 0 946700 -491.15095 -491.15095 -4.4150532e-08 -1.8551135e-07 3.8974961e-07 -3.3668985e-07 -491.15095 0 946800 -491.15095 -491.15095 8.6903958e-09 2.4721198e-08 -5.8682552e-10 1.936815e-09 -491.15095 0 946900 -491.15095 -491.15095 -2.0345961e-09 -1.2447469e-10 2.1921538e-09 -8.1714675e-09 -491.15095 0 946917 -491.15095 -491.15095 -6.8763259e-10 2.1947679e-09 2.9811981e-09 -7.2388637e-09 -491.15095 0 Loop time of 31.0561 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 = -491.141204102 -491.150949789 -491.150949789 Force two-norm initial, final = 1.90895 8.74295e-12 Force max component initial, final = 1.74872 5.7299e-12 Final line search alpha, max atom move = 1 5.7299e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.342 | 28.342 | 28.342 | 0.0 | 91.26 Neigh | 0.67573 | 0.67573 | 0.67573 | 0.0 | 2.18 Comm | 0.64301 | 0.64301 | 0.64301 | 0.0 | 2.07 Output | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.00 Modify | 0.0021479 | 0.0021479 | 0.0021479 | 0.0 | 0.01 Other | | 1.393 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946917 -490.91138 -490.91138 504.32618 -449.77194 -458.54832 2421.2988 -490.91138 0 947000 -490.92254 -490.92254 -106.12909 -171.78259 -215.69663 69.091947 -490.92254 0 947100 -490.92265 -490.92265 4.7838634 8.4476189 -4.3503209 10.254292 -490.92265 0 947200 -490.92265 -490.92265 0.061468556 -1.7683177 2.196854 -0.24413063 -490.92265 0 947300 -490.92265 -490.92265 -0.019367328 -0.062341706 0.015576853 -0.011337131 -490.92265 0 947400 -490.92265 -490.92265 -3.0718528e-05 -0.00024811543 0.00045643681 -0.00030047696 -490.92265 0 947500 -490.92265 -490.92265 -1.2920953e-07 -3.6103252e-07 -2.153161e-07 1.8872004e-07 -490.92265 0 947530 -490.92265 -490.92265 -3.7520326e-08 -3.2498566e-08 -5.3055113e-08 -2.7007298e-08 -490.92265 0 Loop time of 21.1758 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 = -490.911381057 -490.92264804 -490.92264804 Force two-norm initial, final = 2.08518 1.19956e-10 Force max component initial, final = 1.91759 4.20326e-11 Final line search alpha, max atom move = 1 4.20326e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.979 | 18.979 | 18.979 | 0.0 | 89.63 Neigh | 0.85591 | 0.85591 | 0.85591 | 0.0 | 4.04 Comm | 0.38917 | 0.38917 | 0.38917 | 0.0 | 1.84 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.017723 | 0.017723 | 0.017723 | 0.0 | 0.08 Other | | 0.9338 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947530 -490.67903 -490.67903 517.44756 -586.83213 -365.56554 2504.7403 -490.67903 0 947600 -490.69049 -490.69049 13.30999 64.849 -83.189441 58.270411 -490.69049 0 947700 -490.6907 -490.6907 -0.12187851 -0.19128914 -0.15453923 -0.019807156 -490.6907 0 947800 -490.6907 -490.6907 -0.25233162 -0.57249508 0.49993295 -0.68443274 -490.6907 0 947900 -490.6907 -490.6907 0.36879836 0.61954092 -0.77971008 1.2665642 -490.6907 0 948000 -490.6907 -490.6907 -0.66781695 -0.63066821 -0.94614343 -0.42663922 -490.6907 0 948100 -490.6907 -490.6907 -0.042503502 -0.17482408 0.20525111 -0.15793754 -490.6907 0 948200 -490.6907 -490.6907 -0.03635709 -0.15198405 -0.052675218 0.095588 -490.6907 0 948300 -490.6907 -490.6907 0.0013109382 0.0019548244 0.0015310741 0.00044691625 -490.6907 0 948400 -490.6907 -490.6907 -2.1122407e-06 -4.4715185e-06 4.7776373e-07 -2.3429672e-06 -490.6907 0 948444 -490.6907 -490.6907 -1.4587918e-07 -6.4249617e-08 -5.893225e-08 -3.1445567e-07 -490.6907 0 Loop time of 31.011 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.679028884 -490.690701414 -490.690701414 Force two-norm initial, final = 2.16089 2.6638e-10 Force max component initial, final = 1.98429 2.49059e-10 Final line search alpha, max atom move = 1 2.49059e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.343 | 28.343 | 28.343 | 0.0 | 91.40 Neigh | 0.71991 | 0.71991 | 0.71991 | 0.0 | 2.32 Comm | 0.60259 | 0.60259 | 0.60259 | 0.0 | 1.94 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 0.01 Other | | 1.343 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948444 -490.45435 -490.45435 504.65123 -668.78131 -289.97378 2472.7088 -490.45435 0 948500 -490.4651 -490.4651 -27.580109 -11.18489 -47.143836 -24.411601 -490.4651 0 948600 -490.4654 -490.4654 -2.5141487 -5.1652195 -3.5219774 1.1447507 -490.4654 0 948700 -490.4654 -490.4654 4.9779825 1.4043371 6.3064929 7.2231174 -490.4654 0 948800 -490.4654 -490.4654 -0.11070932 1.4264278 0.14705447 -1.9056103 -490.4654 0 948900 -490.4654 -490.4654 -0.011715256 -0.0015715657 -0.0025462645 -0.031027936 -490.4654 0 949000 -490.4654 -490.4654 -0.001880282 -0.0006465442 -0.00059686522 -0.0043974367 -490.4654 0 949100 -490.4654 -490.4654 0.00091860651 0.001779709 0.0003771316 0.00059897898 -490.4654 0 949123 -490.4654 -490.4654 -0.00044410509 -0.00063910753 -0.0002888167 -0.00040439105 -490.4654 0 Loop time of 23.4055 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 = -490.454352117 -490.465404333 -490.465404333 Force two-norm initial, final = 2.14142 6.44524e-07 Force max component initial, final = 1.95956 5.06768e-07 Final line search alpha, max atom move = 1 5.06768e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.957 | 20.957 | 20.957 | 0.0 | 89.54 Neigh | 0.91898 | 0.91898 | 0.91898 | 0.0 | 3.93 Comm | 0.46543 | 0.46543 | 0.46543 | 0.0 | 1.99 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.01 Other | | 1.062 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949123 -490.47464 -490.47464 -20.124942 0.88887252 35.48648 -96.750178 -490.47464 0 949200 -490.47466 -490.47466 -0.21532278 2.1655272 4.2960152 -7.1075107 -490.47466 0 949300 -490.47466 -490.47466 0.0032818737 0.42875223 -0.76348867 0.34458207 -490.47466 0 949400 -490.47466 -490.47466 -0.046947292 -0.057815557 0.013617463 -0.096643781 -490.47466 0 949500 -490.47466 -490.47466 -0.027480514 0.0027537987 -0.048476148 -0.036719193 -490.47466 0 949600 -490.47466 -490.47466 -1.3026129e-05 -7.4700708e-05 5.1704749e-05 -1.6082427e-05 -490.47466 0 949700 -490.47466 -490.47466 1.157464e-07 1.0569698e-07 1.2422742e-07 1.1731479e-07 -490.47466 0 949790 -490.47466 -490.47466 9.250939e-10 7.4586961e-10 4.5639723e-09 -2.5345603e-09 -490.47466 0 Loop time of 22.2089 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.474643567 -490.474661636 -490.474661636 Force two-norm initial, final = 0.0855449 5.1216e-12 Force max component initial, final = 0.0766978 3.61797e-12 Final line search alpha, max atom move = 1 3.61797e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.51 | 20.51 | 20.51 | 0.0 | 92.35 Neigh | 0.17359 | 0.17359 | 0.17359 | 0.0 | 0.78 Comm | 0.59495 | 0.59495 | 0.59495 | 0.0 | 2.68 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.01 Other | | 0.9283 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 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 : 949790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949790 -490.25547 -490.25547 473.3123 -693.16522 -217.56898 2330.6711 -490.25547 0 949800 -490.26308 -490.26308 88.46489 101.44665 25.331547 138.61648 -490.26308 0 949900 -490.26505 -490.26505 -11.416714 -11.695272 -15.271343 -7.2835266 -490.26505 0 950000 -490.26507 -490.26507 -2.1366446 2.4412504 -7.5984038 -1.2527805 -490.26507 0 950100 -490.26507 -490.26507 -0.10514042 -0.52821127 0.84935754 -0.63656752 -490.26507 0 950200 -490.26507 -490.26507 0.0017011089 -0.0047914703 0.014413662 -0.0045188655 -490.26507 0 950300 -490.26507 -490.26507 8.2284919e-05 0.00010218664 0.0001616534 -1.6985285e-05 -490.26507 0 950400 -490.26507 -490.26507 2.531362e-07 3.2420221e-07 2.4535478e-07 1.8985161e-07 -490.26507 0 950457 -490.26507 -490.26507 3.9992483e-08 3.8092528e-08 2.4553467e-08 5.7331453e-08 -490.26507 0 Loop time of 22.9073 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 = -490.25546536 -490.265073692 -490.265073692 Force two-norm initial, final = 2.02589 5.86628e-11 Force max component initial, final = 1.84759 4.54407e-11 Final line search alpha, max atom move = 1 4.54407e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.644 | 20.644 | 20.644 | 0.0 | 90.12 Neigh | 0.72647 | 0.72647 | 0.72647 | 0.0 | 3.17 Comm | 0.35705 | 0.35705 | 0.35705 | 0.0 | 1.56 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.10 Other | | 1.157 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 Neighbor list builds = 69 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 : 950457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950457 -490.06867 -490.06867 429.36371 -673.10843 -163.3956 2124.5952 -490.06867 0 950500 -490.07609 -490.07609 -18.750889 21.388939 18.963641 -96.605247 -490.07609 0 950600 -490.07646 -490.07646 6.412373 5.3219314 6.8513582 7.0638293 -490.07646 0 950700 -490.07647 -490.07647 0.053448821 -1.4556084 1.9858696 -0.36991471 -490.07647 0 950800 -490.07647 -490.07647 2.7625371 2.4644977 1.4800545 4.343059 -490.07647 0 950900 -490.07647 -490.07647 0.013046746 -0.12479113 0.035978216 0.12795315 -490.07647 0 951000 -490.07647 -490.07647 0.0080645801 -0.1247748 0.03861479 0.11035375 -490.07647 0 951100 -490.07647 -490.07647 0.0024614948 0.0027405403 -0.0012895227 0.0059334667 -490.07647 0 951200 -490.07647 -490.07647 -2.0461415e-05 0.00035689513 -0.00040717851 -1.1100862e-05 -490.07647 0 951300 -490.07647 -490.07647 8.7791409e-09 4.3355152e-08 -6.7592411e-08 5.0574682e-08 -490.07647 0 951395 -490.07647 -490.07647 2.20293e-09 2.5487858e-08 3.2390394e-08 -5.1269462e-08 -490.07647 0 Loop time of 32.0102 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.068669071 -490.076469753 -490.076469753 Force two-norm initial, final = 1.85249 5.47573e-11 Force max component initial, final = 1.68478 4.06505e-11 Final line search alpha, max atom move = 1 4.06505e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.863 | 28.863 | 28.863 | 0.0 | 90.17 Neigh | 0.87627 | 0.87627 | 0.87627 | 0.0 | 2.74 Comm | 0.63601 | 0.63601 | 0.63601 | 0.0 | 1.99 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.0021954 | 0.0021954 | 0.0021954 | 0.0 | 0.01 Other | | 1.633 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 81 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 : 951395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951395 -489.90763 -489.90763 373.61532 -610.55021 -121.07263 1852.4688 -489.90763 0 951400 -489.91159 -489.91159 -156.54118 -7.8800133 -295.00592 -166.73762 -489.91159 0 951500 -489.91345 -489.91345 -11.924837 -14.680083 -31.756461 10.662034 -489.91345 0 951600 -489.91347 -489.91347 -1.783913 -6.7031236 1.0340661 0.3173186 -489.91347 0 951700 -489.91347 -489.91347 -0.43508097 0.50801478 -0.8653435 -0.9479142 -489.91347 0 951800 -489.91347 -489.91347 -0.030677254 -0.05353806 -0.050071945 0.011578242 -489.91347 0 951821 -489.91347 -489.91347 0.0065987881 -0.0014324303 0.0055078313 0.015720963 -489.91347 0 Loop time of 14.981 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 = -489.90762615 -489.913473205 -489.913473205 Force two-norm initial, final = 1.61888 1.9088e-05 Force max component initial, final = 1.46943 1.2469e-05 Final line search alpha, max atom move = 1 1.2469e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.255 | 13.255 | 13.255 | 0.0 | 88.48 Neigh | 0.75678 | 0.75678 | 0.75678 | 0.0 | 5.05 Comm | 0.38435 | 0.38435 | 0.38435 | 0.0 | 2.57 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.01 Other | | 0.5841 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951821 -489.77532 -489.77532 307.63791 -521.79276 -88.528184 1533.2347 -489.77532 0 951900 -489.77924 -489.77924 22.144927 6.8001184 55.377824 4.2568402 -489.77924 0 952000 -489.77929 -489.77929 -1.106159 0.90950159 0.229872 -4.4578505 -489.77929 0 952100 -489.77929 -489.77929 1.1861003 0.51464191 2.078547 0.96511188 -489.77929 0 952200 -489.77929 -489.77929 0.1228794 0.23691004 0.18618803 -0.054459868 -489.77929 0 952300 -489.77929 -489.77929 0.00079434209 0.00082572756 0.00078037183 0.00077692688 -489.77929 0 952400 -489.77929 -489.77929 -9.8087215e-06 -1.5035637e-05 -6.8288154e-06 -7.5617119e-06 -489.77929 0 952500 -489.77929 -489.77929 -7.3571701e-06 -1.1198785e-05 -3.7367792e-06 -7.135946e-06 -489.77929 0 952600 -489.77929 -489.77929 -4.0305778e-08 -2.3838916e-08 -6.3708882e-08 -3.3369537e-08 -489.77929 0 952639 -489.77929 -489.77929 -1.6839955e-08 -1.310619e-08 -2.6164798e-08 -1.1248879e-08 -489.77929 0 Loop time of 27.908 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.775318954 -489.779289753 -489.779289753 Force two-norm initial, final = 1.34292 3.19724e-11 Force max component initial, final = 1.21653 2.07638e-11 Final line search alpha, max atom move = 1 2.07638e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.478 | 25.478 | 25.478 | 0.0 | 91.29 Neigh | 0.61849 | 0.61849 | 0.61849 | 0.0 | 2.22 Comm | 0.50603 | 0.50603 | 0.50603 | 0.0 | 1.81 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.01 Other | | 1.303 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71014 ave 71014 max 71014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71014 Ave neighs/atom = 612.19 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952639 -489.67376 -489.67376 238.80583 -408.93305 -59.722756 1185.0733 -489.67376 0 952700 -489.67606 -489.67606 -18.161627 -42.322618 -3.626232 -8.5360319 -489.67606 0 952800 -489.67612 -489.67612 1.4097154 5.9711008 -3.0185439 1.2765893 -489.67612 0 952900 -489.67612 -489.67612 -0.19128295 -0.22763001 0.12312128 -0.46934011 -489.67612 0 953000 -489.67612 -489.67612 0.62596767 0.12819222 1.5737135 0.17599733 -489.67612 0 953100 -489.67612 -489.67612 0.0052486441 0.08307151 -0.084759949 0.017434371 -489.67612 0 953200 -489.67612 -489.67612 0.0002437443 0.0017170535 0.0006377745 -0.0016235951 -489.67612 0 953300 -489.67612 -489.67612 2.4433485e-06 5.5546504e-05 -3.0957544e-05 -1.7258914e-05 -489.67612 0 953400 -489.67612 -489.67612 9.2672432e-07 1.1908034e-06 1.3029105e-06 2.8645907e-07 -489.67612 0 953500 -489.67612 -489.67612 1.3588177e-08 -5.1495639e-09 6.2791878e-08 -1.6877782e-08 -489.67612 0 953599 -489.67612 -489.67612 1.3695233e-09 2.4181863e-09 8.6723503e-09 -6.9819666e-09 -489.67612 0 Loop time of 32.6813 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.673760745 -489.676119552 -489.676119552 Force two-norm initial, final = 1.03868 9.58528e-12 Force max component initial, final = 0.940499 6.88347e-12 Final line search alpha, max atom move = 1 6.88347e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.497 | 29.497 | 29.497 | 0.0 | 90.26 Neigh | 0.75037 | 0.75037 | 0.75037 | 0.0 | 2.30 Comm | 0.90955 | 0.90955 | 0.90955 | 0.0 | 2.78 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0023096 | 0.0023096 | 0.0023096 | 0.0 | 0.01 Other | | 1.522 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953599 -489.60423 -489.60423 164.53324 -283.26124 -39.161307 816.02225 -489.60423 0 953600 -489.60433 -489.60433 -113.64115 -131.30908 -66.616496 -142.99787 -489.60433 0 953700 -489.60535 -489.60535 1.1816033 -8.4076424 4.8780649 7.0743875 -489.60535 0 953800 -489.60536 -489.60536 -0.048708818 -0.14738822 -0.30329276 0.30455452 -489.60536 0 953900 -489.60536 -489.60536 -0.010333049 -0.072272331 0.016782132 0.024491052 -489.60536 0 954000 -489.60536 -489.60536 -0.016632555 -0.046780047 -0.037963401 0.034845784 -489.60536 0 954100 -489.60536 -489.60536 4.2885683e-07 -2.1005745e-05 -8.7898797e-06 3.1082195e-05 -489.60536 0 954200 -489.60536 -489.60536 8.3292124e-08 1.9845863e-07 8.4328346e-10 5.0574461e-08 -489.60536 0 954300 -489.60536 -489.60536 -1.5229769e-08 -6.2262459e-09 -2.3222041e-08 -1.6241019e-08 -489.60536 0 954379 -489.60536 -489.60536 -3.9517233e-09 -7.2194926e-09 -5.677211e-09 1.0415338e-09 -489.60536 0 Loop time of 26.4875 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.604234799 -489.605355621 -489.605355621 Force two-norm initial, final = 0.715468 8.21033e-12 Force max component initial, final = 0.647728 5.73168e-12 Final line search alpha, max atom move = 1 5.73168e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.258 | 24.258 | 24.258 | 0.0 | 91.58 Neigh | 0.53704 | 0.53704 | 0.53704 | 0.0 | 2.03 Comm | 0.40741 | 0.40741 | 0.40741 | 0.0 | 1.54 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.08 Other | | 1.262 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70930 ave 70930 max 70930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70930 Ave neighs/atom = 611.466 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 : 954379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954379 -489.56752 -489.56752 85.879599 -150.96438 -19.634513 428.23769 -489.56752 0 954400 -489.56782 -489.56782 26.505677 -1.9895465 42.996913 38.509664 -489.56782 0 954500 -489.56785 -489.56785 2.7419755 5.0642621 3.7280005 -0.5663362 -489.56785 0 954600 -489.56785 -489.56785 -0.84125553 2.0840281 -2.805525 -1.8022697 -489.56785 0 954700 -489.56785 -489.56785 -0.40326362 -1.8114422 0.8818161 -0.28016474 -489.56785 0 954800 -489.56785 -489.56785 -0.022185321 -0.15946452 -0.067149861 0.16005842 -489.56785 0 954900 -489.56785 -489.56785 -3.2752949e-05 -3.2693356e-05 -0.00013920405 7.3638557e-05 -489.56785 0 955000 -489.56785 -489.56785 -6.2174496e-07 6.2454951e-06 -4.6106947e-06 -3.5000352e-06 -489.56785 0 955100 -489.56785 -489.56785 2.1650777e-07 4.6859234e-07 4.0779241e-07 -2.2686145e-07 -489.56785 0 955200 -489.56785 -489.56785 2.1998183e-08 2.8152744e-08 1.5884245e-08 2.1957561e-08 -489.56785 0 955251 -489.56785 -489.56785 2.7748808e-08 3.7895072e-08 4.1077355e-08 4.2739973e-09 -489.56785 0 Loop time of 29.349 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.567521717 -489.567850479 -489.567850479 Force two-norm initial, final = 0.376894 4.46337e-11 Force max component initial, final = 0.339962 3.26114e-11 Final line search alpha, max atom move = 1 3.26114e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.882 | 26.882 | 26.882 | 0.0 | 91.59 Neigh | 0.38227 | 0.38227 | 0.38227 | 0.0 | 1.30 Comm | 0.55409 | 0.55409 | 0.55409 | 0.0 | 1.89 Output | 0.020924 | 0.020924 | 0.020924 | 0.0 | 0.07 Modify | 0.042893 | 0.042893 | 0.042893 | 0.0 | 0.15 Other | | 1.467 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70962 ave 70962 max 70962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70962 Ave neighs/atom = 611.741 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 : 955251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955251 -489.56397 -489.56397 8.8328149 -14.553937 -3.0504912 44.102873 -489.56397 0 955300 -489.56399 -489.56399 -1.2336189 1.2288867 -2.8836546 -2.0460888 -489.56399 0 955400 -489.56399 -489.56399 -2.9425071 -2.7417679 -1.4354779 -4.6502756 -489.56399 0 955500 -489.56399 -489.56399 -0.73831216 -1.6591048 -0.64615918 0.090327494 -489.56399 0 955600 -489.56399 -489.56399 -0.46178168 -0.76737418 -0.38106854 -0.23690231 -489.56399 0 955700 -489.56399 -489.56399 0.55908183 0.30696481 0.72297918 0.64730152 -489.56399 0 955800 -489.56399 -489.56399 -0.022549635 0.099672764 -0.062118332 -0.10520334 -489.56399 0 955900 -489.56399 -489.56399 0.058775137 0.08335637 0.084875475 0.008093567 -489.56399 0 956000 -489.56399 -489.56399 -0.0045444587 0.036610913 -0.10712273 0.056878437 -489.56399 0 956100 -489.56399 -489.56399 -1.9462402e-05 -0.0001248711 -0.00020340009 0.00026988398 -489.56399 0 956200 -489.56399 -489.56399 -1.1975062e-07 -2.6535805e-07 -1.3674908e-07 4.2855274e-08 -489.56399 0 956300 -489.56399 -489.56399 -5.1532039e-08 -1.5214833e-08 -1.0571163e-07 -3.3669655e-08 -489.56399 0 956355 -489.56399 -489.56399 2.1591146e-09 -4.482789e-09 7.2172107e-09 3.7429221e-09 -489.56399 0 Loop time of 36.6771 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.563968755 -489.563992588 -489.563992588 Force two-norm initial, final = 0.046861 9.99214e-12 Force max component initial, final = 0.035014 5.72989e-12 Final line search alpha, max atom move = 1 5.72989e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.001 | 34.001 | 34.001 | 0.0 | 92.70 Neigh | 0.076207 | 0.076207 | 0.076207 | 0.0 | 0.21 Comm | 0.55317 | 0.55317 | 0.55317 | 0.0 | 1.51 Output | 0.021067 | 0.021067 | 0.021067 | 0.0 | 0.06 Modify | 0.043312 | 0.043312 | 0.043312 | 0.0 | 0.12 Other | | 1.982 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 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 : 956355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956355 -489.59362 -489.59362 -65.986758 123.29462 13.74587 -335.00077 -489.59362 0 956400 -489.59381 -489.59381 24.899565 -5.3057653 46.983166 33.021295 -489.59381 0 956500 -489.59383 -489.59383 2.6847556 -2.5293342 1.8241508 8.7594502 -489.59383 0 956600 -489.59383 -489.59383 0.30692702 -0.67728043 1.0141168 0.58394467 -489.59383 0 956700 -489.59383 -489.59383 0.036604356 0.15585295 -0.034831669 -0.011208217 -489.59383 0 956800 -489.59383 -489.59383 -0.0056583861 -0.0039703229 -0.0073681396 -0.0056366957 -489.59383 0 956900 -489.59383 -489.59383 0.0033257993 0.0037384582 0.003806891 0.0024320488 -489.59383 0 957000 -489.59383 -489.59383 4.1144134e-05 0.00033135204 -0.00017818981 -2.9729832e-05 -489.59383 0 957100 -489.59383 -489.59383 8.5505762e-06 -1.5398242e-06 1.8731143e-05 8.4604096e-06 -489.59383 0 957200 -489.59383 -489.59383 -7.510045e-08 -1.6187654e-07 -7.3827338e-08 1.0402531e-08 -489.59383 0 957300 -489.59383 -489.59383 3.6369799e-09 5.1218673e-09 -9.8597334e-09 1.5648806e-08 -489.59383 0 957322 -489.59383 -489.59383 -1.4698857e-09 -1.2418521e-09 -3.4250502e-09 2.5724512e-10 -489.59383 0 Loop time of 32.6873 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.593616949 -489.593828712 -489.593828712 Force two-norm initial, final = 0.296544 3.76982e-12 Force max component initial, final = 0.265964 2.71912e-12 Final line search alpha, max atom move = 1 2.71912e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.843 | 29.843 | 29.843 | 0.0 | 91.30 Neigh | 0.66324 | 0.66324 | 0.66324 | 0.0 | 2.03 Comm | 0.59884 | 0.59884 | 0.59884 | 0.0 | 1.83 Output | 0.021014 | 0.021014 | 0.021014 | 0.0 | 0.06 Modify | 0.0021682 | 0.0021682 | 0.0021682 | 0.0 | 0.01 Other | | 1.559 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70974 ave 70974 max 70974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70974 Ave neighs/atom = 611.845 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957322 -489.65617 -489.65617 -142.26598 249.36177 31.736787 -707.89648 -489.65617 0 957400 -489.65702 -489.65702 2.0903051 -11.37663 7.6215584 10.025987 -489.65702 0 957500 -489.65705 -489.65705 -1.3396624 -3.253629 -0.32484971 -0.44050839 -489.65705 0 957600 -489.65705 -489.65705 1.625135 1.2607409 0.12830265 3.4863615 -489.65705 0 957700 -489.65705 -489.65705 0.14410178 0.2540818 0.034388337 0.14383519 -489.65705 0 957773 -489.65705 -489.65705 -0.0015551215 -0.0049808614 0.0061336782 -0.0058181813 -489.65705 0 Loop time of 15.6455 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.656167666 -489.657049048 -489.657049048 Force two-norm initial, final = 0.621704 1.84823e-05 Force max component initial, final = 0.561984 4.869e-06 Final line search alpha, max atom move = 1 4.869e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.877 | 13.877 | 13.877 | 0.0 | 88.70 Neigh | 0.76909 | 0.76909 | 0.76909 | 0.0 | 4.92 Comm | 0.38554 | 0.38554 | 0.38554 | 0.0 | 2.46 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.01 Other | | 0.6122 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957773 -489.75091 -489.75091 -214.25573 370.0791 50.092751 -1062.939 -489.75091 0 957800 -489.75264 -489.75264 36.951904 62.400955 -53.901718 102.35647 -489.75264 0 957900 -489.75289 -489.75289 5.6995155 -48.545946 30.900116 34.744376 -489.75289 0 958000 -489.7529 -489.7529 1.4150148 0.25089925 1.3053779 2.6887672 -489.7529 0 958100 -489.7529 -489.7529 -1.3449809 -0.41943035 -4.0228628 0.40735052 -489.7529 0 958200 -489.7529 -489.7529 -0.37443246 0.15586569 -0.66517522 -0.61398786 -489.7529 0 958300 -489.7529 -489.7529 -0.020435383 -0.31733905 0.057804722 0.19822817 -489.7529 0 958400 -489.7529 -489.7529 -0.13871923 -0.18218391 -0.18904842 -0.044925362 -489.7529 0 958448 -489.7529 -489.7529 -0.0025305959 0.0093417183 -0.0078237622 -0.0091097438 -489.7529 0 Loop time of 23.3531 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.750914687 -489.752899423 -489.752899423 Force two-norm initial, final = 0.932038 1.57446e-05 Force max component initial, final = 0.84375 7.4134e-06 Final line search alpha, max atom move = 1 7.4134e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.013 | 21.013 | 21.013 | 0.0 | 89.98 Neigh | 0.8192 | 0.8192 | 0.8192 | 0.0 | 3.51 Comm | 0.42026 | 0.42026 | 0.42026 | 0.0 | 1.80 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 0.01 Other | | 1.099 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 Neighbor list builds = 78 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 : 958448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958448 -489.8767 -489.8767 -279.95219 473.87408 75.22733 -1388.958 -489.8767 0 958500 -489.87992 -489.87992 -26.356 15.624044 -83.063624 -11.62842 -489.87992 0 958600 -489.88015 -489.88015 6.4102937 6.2161541 15.660488 -2.645761 -489.88015 0 958700 -489.88015 -489.88015 -0.66426843 5.1640298 -4.7588609 -2.3979742 -489.88015 0 958800 -489.88015 -489.88015 0.76872936 -0.44219532 1.3191525 1.4292309 -489.88015 0 958900 -489.88015 -489.88015 0.048796677 0.036094557 0.049412406 0.060883068 -489.88015 0 959000 -489.88015 -489.88015 0.00078186308 0.00026939305 0.00057629446 0.0014999017 -489.88015 0 959100 -489.88015 -489.88015 3.9449876e-06 -4.5522526e-06 1.0274066e-05 6.1131492e-06 -489.88015 0 959200 -489.88015 -489.88015 8.7000225e-09 2.8125964e-08 -4.8013734e-10 -1.5457591e-09 -489.88015 0 959208 -489.88015 -489.88015 2.7605215e-08 8.2771164e-08 1.526363e-07 -1.5259181e-07 -489.88015 0 Loop time of 26.2829 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.876701462 -489.880149351 -489.880149351 Force two-norm initial, final = 1.2161 3.38174e-10 Force max component initial, final = 1.10236 1.21121e-10 Final line search alpha, max atom move = 1 1.21121e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.685 | 23.685 | 23.685 | 0.0 | 90.12 Neigh | 1.0117 | 1.0117 | 1.0117 | 0.0 | 3.85 Comm | 0.45428 | 0.45428 | 0.45428 | 0.0 | 1.73 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0017512 | 0.0017512 | 0.0017512 | 0.0 | 0.01 Other | | 1.13 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 91 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 : 959208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959208 -490.03163 -490.03163 -341.85933 555.9156 103.32398 -1684.8176 -490.03163 0 959300 -490.03669 -490.03669 11.260196 33.62788 30.067238 -29.914529 -490.03669 0 959400 -490.0368 -490.0368 -6.5989141 -14.529472 -10.34421 5.0769402 -490.0368 0 959500 -490.0368 -490.0368 -1.0949753 3.2686279 -5.1651978 -1.3883559 -490.0368 0 959600 -490.0368 -490.0368 0.13370737 -0.44174928 0.26278452 0.58008687 -490.0368 0 959700 -490.0368 -490.0368 0.0058167949 0.0068454873 0.0045426567 0.0060622407 -490.0368 0 959800 -490.0368 -490.0368 2.8057648e-05 1.925757e-05 3.6140369e-05 2.8775004e-05 -490.0368 0 959900 -490.0368 -490.0368 2.8094696e-07 8.0103003e-07 -3.0853092e-08 7.266395e-08 -490.0368 0 959988 -490.0368 -490.0368 -1.3613091e-08 1.7466713e-08 -2.7297612e-08 -3.1008373e-08 -490.0368 0 Loop time of 27.0924 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.031625237 -490.036797453 -490.036797453 Force two-norm initial, final = 1.47133 3.95965e-11 Force max component initial, final = 1.33688 2.46072e-11 Final line search alpha, max atom move = 1 2.46072e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.125 | 24.125 | 24.125 | 0.0 | 89.05 Neigh | 1.0755 | 1.0755 | 1.0755 | 0.0 | 3.97 Comm | 0.69821 | 0.69821 | 0.69821 | 0.0 | 2.58 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.08 Other | | 1.171 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 100 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 : 959988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959988 -490.21294 -490.21294 -396.01494 611.99559 138.90105 -1938.9415 -490.21294 0 960000 -490.21827 -490.21827 -139.30235 -257.82066 -3.0644806 -157.02191 -490.21827 0 960100 -490.2199 -490.2199 22.165784 36.279289 1.0933936 29.12467 -490.2199 0 960200 -490.21994 -490.21994 -0.027276662 0.25759682 -3.4351123 3.0956855 -490.21994 0 960300 -490.21994 -490.21994 0.75407903 0.35927711 -0.45328303 2.356243 -490.21994 0 960400 -490.21994 -490.21994 0.16304099 0.15465158 0.38351498 -0.049043598 -490.21994 0 960500 -490.21994 -490.21994 -0.013276086 -0.014452719 0.13981577 -0.16519131 -490.21994 0 960600 -490.21994 -490.21994 -0.0060615646 -0.0073436053 -0.0030262355 -0.007814853 -490.21994 0 960700 -490.21994 -490.21994 -0.001987313 -0.0020140985 -0.001918088 -0.0020297525 -490.21994 0 960800 -490.21994 -490.21994 1.6068754e-07 1.6525169e-07 1.8087023e-07 1.3594071e-07 -490.21994 0 960831 -490.21994 -490.21994 -4.8272363e-08 -1.0852669e-07 4.1118837e-07 -4.4747877e-07 -490.21994 0 Loop time of 28.9752 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.212938841 -490.219943533 -490.219943533 Force two-norm initial, final = 1.68813 4.91937e-10 Force max component initial, final = 1.53812 3.55021e-10 Final line search alpha, max atom move = 1 3.55021e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.155 | 26.155 | 26.155 | 0.0 | 90.27 Neigh | 0.80685 | 0.80685 | 0.80685 | 0.0 | 2.78 Comm | 0.56873 | 0.56873 | 0.56873 | 0.0 | 1.96 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.00 Modify | 0.059172 | 0.059172 | 0.059172 | 0.0 | 0.20 Other | | 1.385 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71118 ave 71118 max 71118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71118 Ave neighs/atom = 613.086 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960831 -490.41662 -490.41662 -437.93134 633.10559 184.86292 -2131.7625 -490.41662 0 960900 -490.42496 -490.42496 43.376509 4.8682041 113.58744 11.673881 -490.42496 0 961000 -490.42533 -490.42533 2.031579 2.2970584 6.0899232 -2.2922447 -490.42533 0 961100 -490.42535 -490.42535 3.6373089 4.0257563 4.2179622 2.668208 -490.42535 0 961200 -490.42535 -490.42535 0.0016504018 0.0071315789 0.0023682061 -0.0045485794 -490.42535 0 961300 -490.42535 -490.42535 -0.00025567843 0.00034314539 -0.0005044863 -0.0006056944 -490.42535 0 961400 -490.42535 -490.42535 4.9819462e-05 2.8179266e-05 4.5265441e-05 7.6013678e-05 -490.42535 0 961473 -490.42535 -490.42535 -4.1550621e-06 -4.5321557e-06 -5.316037e-06 -2.6169935e-06 -490.42535 0 Loop time of 22.7255 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.41662261 -490.425346807 -490.425346807 Force two-norm initial, final = 1.85008 8.44292e-09 Force max component initial, final = 1.69058 4.21473e-09 Final line search alpha, max atom move = 1 4.21473e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.916 | 19.916 | 19.916 | 0.0 | 87.64 Neigh | 1.2041 | 1.2041 | 1.2041 | 0.0 | 5.30 Comm | 0.40501 | 0.40501 | 0.40501 | 0.0 | 1.78 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.01 Other | | 1.199 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961473 -490.63703 -490.63703 -460.77915 621.72489 244.48391 -2248.5462 -490.63703 0 961500 -490.64612 -490.64612 -142.56573 -166.43243 -319.88577 58.62102 -490.64612 0 961600 -490.64707 -490.64707 13.767468 11.460762 26.509931 3.3317118 -490.64707 0 961700 -490.64708 -490.64708 -3.2331764 -5.9802749 5.6497174 -9.3689716 -490.64708 0 961800 -490.64709 -490.64709 -1.6396183 -7.6600451 2.6929803 0.048209857 -490.64709 0 961900 -490.64709 -490.64709 0.17861906 0.17638902 0.1890027 0.17046545 -490.64709 0 962000 -490.64709 -490.64709 0.18449294 0.21307473 0.16519016 0.17521392 -490.64709 0 962100 -490.64709 -490.64709 -0.00015350994 0.0039159121 -0.012185356 0.0078089144 -490.64709 0 962200 -490.64709 -490.64709 -7.7644988e-05 1.0759909e-05 0.00012221649 -0.00036591136 -490.64709 0 962300 -490.64709 -490.64709 2.3661082e-08 3.4885013e-07 1.0223952e-07 -3.8010641e-07 -490.64709 0 962365 -490.64709 -490.64709 8.5943339e-09 7.9115807e-09 3.4631525e-09 1.4408269e-08 -490.64709 0 Loop time of 31.0787 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.637030368 -490.647089028 -490.647089028 Force two-norm initial, final = 1.94703 1.65482e-11 Force max component initial, final = 1.78261 1.14248e-11 Final line search alpha, max atom move = 1 1.14248e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.775 | 27.775 | 27.775 | 0.0 | 89.37 Neigh | 1.2122 | 1.2122 | 1.2122 | 0.0 | 3.90 Comm | 0.65103 | 0.65103 | 0.65103 | 0.0 | 2.09 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.00 Modify | 0.01843 | 0.01843 | 0.01843 | 0.0 | 0.06 Other | | 1.421 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962365 -490.86647 -490.86647 -472.66249 565.84806 311.71398 -2295.5495 -490.86647 0 962400 -490.8765 -490.8765 -56.64272 67.652426 -105.92382 -131.65676 -490.8765 0 962500 -490.87722 -490.87722 -0.62418295 3.5781883 -5.4708229 0.020085673 -490.87722 0 962600 -490.87722 -490.87722 0.42617522 -1.1593291 -0.38379819 2.821653 -490.87722 0 962700 -490.87722 -490.87722 -1.4686049 -1.5639004 -1.3652245 -1.4766899 -490.87722 0 962800 -490.87722 -490.87722 0.063760058 -0.41951614 -0.69523322 1.3060295 -490.87722 0 962900 -490.87722 -490.87722 -0.041430879 0.0084126922 -0.14074011 0.0080347826 -490.87722 0 963000 -490.87722 -490.87722 -0.00050541209 0.35062653 -0.26296009 -0.089182676 -490.87722 0 963100 -490.87722 -490.87722 0.00077838708 0.0094470874 -0.0094998076 0.0023878815 -490.87722 0 963200 -490.87722 -490.87722 0.00034388175 0.0001925172 0.00038800916 0.0004511189 -490.87722 0 963300 -490.87722 -490.87722 4.354213e-07 3.2328089e-06 2.60136e-06 -4.5279051e-06 -490.87722 0 963400 -490.87722 -490.87722 2.9281088e-08 1.9593971e-07 -1.7275259e-07 6.465615e-08 -490.87722 0 963500 -490.87722 -490.87722 8.8362313e-09 -1.1527704e-08 -4.5292347e-09 4.2565633e-08 -490.87722 0 963536 -490.87722 -490.87722 -4.1316675e-09 1.1415783e-09 -1.6365852e-10 -1.3372922e-08 -490.87722 0 Loop time of 39.8891 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 = -490.866468355 -490.877222356 -490.877222356 Force two-norm initial, final = 1.98106 1.22164e-11 Force max component initial, final = 1.81926 1.06006e-11 Final line search alpha, max atom move = 1 1.06006e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.561 | 36.561 | 36.561 | 0.0 | 91.66 Neigh | 0.78741 | 0.78741 | 0.78741 | 0.0 | 1.97 Comm | 0.63775 | 0.63775 | 0.63775 | 0.0 | 1.60 Output | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.00 Modify | 0.043438 | 0.043438 | 0.043438 | 0.0 | 0.11 Other | | 1.859 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963536 -491.09521 -491.09521 -466.02972 452.78027 391.23788 -2242.1073 -491.09521 0 963600 -491.10552 -491.10552 -6.6402779 -13.98158 5.9360257 -11.87528 -491.10552 0 963700 -491.10578 -491.10578 2.1292229 9.3541165 1.3125054 -4.2789531 -491.10578 0 963800 -491.10578 -491.10578 -3.8518457 -8.2629372 -1.1701772 -2.1224226 -491.10578 0 963900 -491.10578 -491.10578 -0.0089082193 -0.067637997 0.022824941 0.018088398 -491.10578 0 964000 -491.10578 -491.10578 0.0010628789 0.0028336279 -0.0022629229 0.0026179316 -491.10578 0 964100 -491.10578 -491.10578 -0.0005810735 -6.8668733e-05 -0.00092586644 -0.00074868533 -491.10578 0 964200 -491.10578 -491.10578 3.2197351e-06 8.5265567e-06 1.1362942e-06 -3.6455943e-09 -491.10578 0 964300 -491.10578 -491.10578 -1.01911e-07 -1.437951e-07 -1.7164021e-07 9.7023242e-09 -491.10578 0 964384 -491.10578 -491.10578 1.1377126e-08 7.7481404e-09 7.9410398e-09 1.8442197e-08 -491.10578 0 Loop time of 29.2859 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.095211027 -491.105781094 -491.105781094 Force two-norm initial, final = 1.92972 1.79435e-11 Force max component initial, final = 1.77632 1.46145e-11 Final line search alpha, max atom move = 1 1.46145e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.329 | 26.329 | 26.329 | 0.0 | 89.90 Neigh | 1.1516 | 1.1516 | 1.1516 | 0.0 | 3.93 Comm | 0.67127 | 0.67127 | 0.67127 | 0.0 | 2.29 Output | 0.020815 | 0.020815 | 0.020815 | 0.0 | 0.07 Modify | 0.0019896 | 0.0019896 | 0.0019896 | 0.0 | 0.01 Other | | 1.112 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964384 -491.31174 -491.31174 -437.85383 281.91292 483.36298 -2078.8374 -491.31174 0 964400 -491.31954 -491.31954 -196.846 -331.83455 -255.75074 -2.9527227 -491.31954 0 964500 -491.32111 -491.32111 15.286416 43.01857 -9.712515 12.553193 -491.32111 0 964600 -491.32112 -491.32112 -4.1883683 -6.7094246 -5.3341969 -0.52148352 -491.32112 0 964700 -491.32112 -491.32112 -0.31547035 -1.7362297 0.14977692 0.64004176 -491.32112 0 964800 -491.32112 -491.32112 0.02212396 0.034742884 -0.008464592 0.040093587 -491.32112 0 964900 -491.32112 -491.32112 0.014118155 -0.011740222 0.065474326 -0.01137964 -491.32112 0 964975 -491.32112 -491.32112 -0.0049038109 -0.0036364259 -0.0028857393 -0.0081892675 -491.32112 0 Loop time of 20.8986 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 = -491.311741399 -491.321124861 -491.321124861 Force two-norm initial, final = 1.79169 1.08806e-05 Force max component initial, final = 1.64645 6.48759e-06 Final line search alpha, max atom move = 1 6.48759e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.666 | 18.666 | 18.666 | 0.0 | 89.32 Neigh | 1.0406 | 1.0406 | 1.0406 | 0.0 | 4.98 Comm | 0.33597 | 0.33597 | 0.33597 | 0.0 | 1.61 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.021824 | 0.021824 | 0.021824 | 0.0 | 0.10 Other | | 0.8338 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964975 -491.50361 -491.50361 -384.35516 73.743181 581.5073 -1808.316 -491.50361 0 965000 -491.51012 -491.51012 -104.21502 -40.679233 -112.57433 -159.39149 -491.51012 0 965100 -491.51092 -491.51092 -7.2574497 -7.7302736 -14.580556 0.53848063 -491.51092 0 965200 -491.51092 -491.51092 -0.16771234 1.1060167 -0.33906838 -1.2700853 -491.51092 0 965300 -491.51093 -491.51093 -0.17742115 0.63990817 -0.52784533 -0.6443263 -491.51093 0 965400 -491.51093 -491.51093 -0.11501849 -0.11448695 -0.15184437 -0.078724159 -491.51093 0 965500 -491.51093 -491.51093 0.00037871222 0.00030096537 -5.7157898e-05 0.0008923292 -491.51093 0 965600 -491.51093 -491.51093 -3.3039367e-05 -9.3826685e-05 2.2536755e-05 -2.782817e-05 -491.51093 0 965700 -491.51093 -491.51093 -3.6307132e-08 2.4206384e-08 -7.7390442e-08 -5.5737338e-08 -491.51093 0 965800 -491.51093 -491.51093 1.0941901e-08 -1.4714732e-10 3.5086739e-08 -2.1138886e-09 -491.51093 0 965900 -491.51093 -491.51093 -1.0769346e-08 -1.1850239e-08 -7.6365419e-09 -1.2821256e-08 -491.51093 0 965935 -491.51093 -491.51093 -1.1552886e-09 -4.9684993e-09 -6.8866697e-09 8.3893032e-09 -491.51093 0 Loop time of 33.0403 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.503611848 -491.510925291 -491.510925291 Force two-norm initial, final = 1.58127 9.67557e-12 Force max component initial, final = 1.43179 6.6441e-12 Final line search alpha, max atom move = 1 6.6441e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.889 | 29.889 | 29.889 | 0.0 | 90.46 Neigh | 0.92303 | 0.92303 | 0.92303 | 0.0 | 2.79 Comm | 0.76567 | 0.76567 | 0.76567 | 0.0 | 2.32 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.00 Modify | 0.0022519 | 0.0022519 | 0.0022519 | 0.0 | 0.01 Other | | 1.46 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965935 -491.65909 -491.65909 -310.41779 -168.01163 683.67584 -1446.9176 -491.65909 0 966000 -491.66366 -491.66366 -31.656009 -77.587234 13.358016 -30.738808 -491.66366 0 966100 -491.66391 -491.66391 -4.2090421 -0.43181944 18.011846 -30.207153 -491.66391 0 966200 -491.66391 -491.66391 -0.010674303 0.42996943 -1.7038673 1.2418749 -491.66391 0 966300 -491.66391 -491.66391 -3.2608901 -5.6358691 -0.50915677 -3.6376445 -491.66391 0 966400 -491.66391 -491.66391 0.60068849 0.08069053 -0.045321854 1.7666968 -491.66391 0 966500 -491.66391 -491.66391 0.033537626 0.070010932 -0.0083637482 0.038965695 -491.66391 0 966600 -491.66391 -491.66391 0.10656695 0.30062932 -0.010473678 0.029545196 -491.66391 0 966700 -491.66391 -491.66391 0.00023308679 -0.0024539327 0.00045714866 0.0026960444 -491.66391 0 966796 -491.66391 -491.66391 1.5985839e-07 -2.6411229e-06 -2.5085431e-06 5.6292412e-06 -491.66391 0 Loop time of 29.9049 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.659086981 -491.663914914 -491.663914914 Force two-norm initial, final = 1.33266 7.18788e-09 Force max component initial, final = 1.14537 4.457e-09 Final line search alpha, max atom move = 1 4.457e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.732 | 26.732 | 26.732 | 0.0 | 89.39 Neigh | 1.0215 | 1.0215 | 1.0215 | 0.0 | 3.42 Comm | 0.62926 | 0.62926 | 0.62926 | 0.0 | 2.10 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.022339 | 0.022339 | 0.022339 | 0.0 | 0.07 Other | | 1.5 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966796 -491.76953 -491.76953 -224.47327 -422.69417 773.12702 -1023.8527 -491.76953 0 966800 -491.77106 -491.77106 461.82718 221.68724 542.71707 621.07722 -491.77106 0 966900 -491.77205 -491.77205 2.376853 -12.832037 31.02455 -11.061955 -491.77205 0 967000 -491.77206 -491.77206 -0.74645075 0.66458292 -2.2527114 -0.65122381 -491.77206 0 967100 -491.77206 -491.77206 -0.31926601 -1.1863717 0.91491151 -0.68633789 -491.77206 0 967200 -491.77206 -491.77206 0.019142125 -0.026843027 0.016099375 0.068170027 -491.77206 0 967300 -491.77206 -491.77206 6.2021887e-05 -0.00027357938 0.00042925022 3.0394814e-05 -491.77206 0 967400 -491.77206 -491.77206 1.3104837e-05 1.854763e-05 1.6694885e-05 4.071997e-06 -491.77206 0 967500 -491.77206 -491.77206 3.2009783e-08 3.9139621e-07 -1.5251523e-08 -2.8011534e-07 -491.77206 0 967600 -491.77206 -491.77206 -1.2632525e-09 5.2597874e-09 -4.8061649e-09 -4.24338e-09 -491.77206 0 967666 -491.77206 -491.77206 4.1151605e-10 2.7651747e-09 1.6513771e-09 -3.1820037e-09 -491.77206 0 Loop time of 29.9816 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 = -491.769532727 -491.772061971 -491.772061971 Force two-norm initial, final = 1.10493 4.69742e-12 Force max component initial, final = 0.810327 2.51878e-12 Final line search alpha, max atom move = 1 2.51878e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.074 | 27.074 | 27.074 | 0.0 | 90.30 Neigh | 1.0251 | 1.0251 | 1.0251 | 0.0 | 3.42 Comm | 0.58364 | 0.58364 | 0.58364 | 0.0 | 1.95 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.034608 | 0.034608 | 0.034608 | 0.0 | 0.12 Other | | 1.264 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967666 -491.83133 -491.83133 -129.91418 -659.24743 841.49022 -571.98534 -491.83133 0 967700 -491.83224 -491.83224 -15.914385 -63.928841 -47.631945 63.81763 -491.83224 0 967800 -491.83229 -491.83229 2.1566986 0.63026173 3.8266833 2.0131507 -491.83229 0 967900 -491.83229 -491.83229 -0.19163887 -0.066433462 -0.019266365 -0.48921679 -491.83229 0 968000 -491.83229 -491.83229 -0.051771158 0.027448926 -0.061455749 -0.12130665 -491.83229 0 968100 -491.83229 -491.83229 -3.1640256e-05 0.00035210864 0.00022135549 -0.0006683849 -491.83229 0 968200 -491.83229 -491.83229 -1.1078336e-07 1.2175718e-06 1.0961026e-06 -2.6460245e-06 -491.83229 0 968300 -491.83229 -491.83229 1.3987221e-08 -3.6444127e-08 -7.1967273e-08 1.5037306e-07 -491.83229 0 968375 -491.83229 -491.83229 -1.4951161e-08 -1.7091774e-08 -1.638622e-08 -1.137549e-08 -491.83229 0 Loop time of 24.1867 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 = energy tolerance Energy initial, next-to-last, final = -491.831328721 -491.832288912 -491.832288912 Force two-norm initial, final = 0.972463 2.37468e-11 Force max component initial, final = 0.665912 1.35281e-11 Final line search alpha, max atom move = 1 1.35281e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.896 | 21.896 | 21.896 | 0.0 | 90.53 Neigh | 0.46181 | 0.46181 | 0.46181 | 0.0 | 1.91 Comm | 0.55765 | 0.55765 | 0.55765 | 0.0 | 2.31 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.017942 | 0.017942 | 0.017942 | 0.0 | 0.07 Other | | 1.253 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 968375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968375 -491.84696 -491.84696 -35.404652 -839.45681 878.40053 -145.15768 -491.84696 0 968400 -491.84727 -491.84727 16.742172 12.719874 16.144464 21.362179 -491.84727 0 968500 -491.84728 -491.84728 0.6194321 1.0666347 1.1004448 -0.30878322 -491.84728 0 968600 -491.84728 -491.84728 0.15864296 -0.14058415 0.40810962 0.20840342 -491.84728 0 968700 -491.84728 -491.84728 0.17381014 0.28452465 0.33931277 -0.102407 -491.84728 0 968800 -491.84728 -491.84728 0.029649624 0.017393764 0.016360136 0.055194972 -491.84728 0 968900 -491.84728 -491.84728 0.0040204198 0.0053860264 0.0042956074 0.0023796257 -491.84728 0 969000 -491.84728 -491.84728 3.8867379e-05 -0.00010042549 8.5275979e-05 0.00013175165 -491.84728 0 969100 -491.84728 -491.84728 3.8943891e-08 -1.701635e-07 1.0964274e-07 1.7735243e-07 -491.84728 0 969200 -491.84728 -491.84728 5.8373472e-08 1.0370282e-07 5.7836618e-08 1.3580982e-08 -491.84728 0 969241 -491.84728 -491.84728 -4.8043323e-08 -5.6199039e-08 -3.6858167e-08 -5.1072762e-08 -491.84728 0 Loop time of 29.1196 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.846962631 -491.847280203 -491.847280203 Force two-norm initial, final = 0.969534 7.42941e-11 Force max component initial, final = 0.695071 4.44843e-11 Final line search alpha, max atom move = 1 4.44843e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.068 | 27.068 | 27.068 | 0.0 | 92.96 Neigh | 0.14076 | 0.14076 | 0.14076 | 0.0 | 0.48 Comm | 0.49264 | 0.49264 | 0.49264 | 0.0 | 1.69 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0019953 | 0.0019953 | 0.0019953 | 0.0 | 0.01 Other | | 1.415 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969241 -491.82416 -491.82416 51.608179 -947.05802 881.05929 220.82326 -491.82416 0 969300 -491.82455 -491.82455 -11.214316 5.6269032 3.0670757 -42.336928 -491.82455 0 969400 -491.82455 -491.82455 -0.20013871 -0.18959687 -0.22067264 -0.19014662 -491.82455 0 969500 -491.82455 -491.82455 0.015205534 -0.089612547 0.086498692 0.048730459 -491.82455 0 969600 -491.82455 -491.82455 1.2115249e-05 -0.0030622917 0.00044218279 0.0026564547 -491.82455 0 969700 -491.82455 -491.82455 1.4547735e-07 5.5465472e-07 6.0749959e-08 -1.7897262e-07 -491.82455 0 969800 -491.82455 -491.82455 3.4366538e-08 2.9427015e-08 1.6746317e-08 5.6926282e-08 -491.82455 0 969816 -491.82455 -491.82455 2.7216659e-09 1.1106444e-08 -1.3305117e-08 1.0363671e-08 -491.82455 0 Loop time of 19.4844 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 = -491.824155044 -491.824553291 -491.824553291 Force two-norm initial, final = 1.04037 2.16913e-11 Force max component initial, final = 0.749384 1.05245e-11 Final line search alpha, max atom move = 1 1.05245e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.036 | 18.036 | 18.036 | 0.0 | 92.57 Neigh | 0.23136 | 0.23136 | 0.23136 | 0.0 | 1.19 Comm | 0.32032 | 0.32032 | 0.32032 | 0.0 | 1.64 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.01 Other | | 0.8952 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969816 -491.77405 -491.77405 109.92009 -989.88794 839.89476 479.75345 -491.77405 0 969900 -491.77483 -491.77483 -7.0691887 -4.4947547 -21.073829 4.3610175 -491.77483 0 970000 -491.77483 -491.77483 -0.45766003 -0.3668597 -1.1077935 0.10167314 -491.77483 0 970100 -491.77483 -491.77483 0.13696974 0.097159723 0.18970536 0.12404413 -491.77483 0 970200 -491.77483 -491.77483 -0.014774567 0.12966124 -0.14868674 -0.025298196 -491.77483 0 970300 -491.77483 -491.77483 0.00023731139 0.0027555048 0.0020536811 -0.0040972517 -491.77483 0 970400 -491.77483 -491.77483 1.856246e-07 -4.8323821e-06 4.011582e-06 1.377674e-06 -491.77483 0 970500 -491.77483 -491.77483 6.6863074e-08 5.5882225e-07 -7.0138484e-07 3.4315181e-07 -491.77483 0 970600 -491.77483 -491.77483 4.9532755e-10 1.3910102e-09 6.4385866e-09 -6.3436141e-09 -491.77483 0 970605 -491.77483 -491.77483 -3.1821187e-10 -1.556774e-08 -1.147817e-09 1.5760921e-08 -491.77483 0 Loop time of 26.8532 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.774052825 -491.774833147 -491.774833147 Force two-norm initial, final = 1.10308 2.0916e-11 Force max component initial, final = 0.783297 1.24707e-11 Final line search alpha, max atom move = 1 1.24707e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.532 | 24.532 | 24.532 | 0.0 | 91.36 Neigh | 0.44342 | 0.44342 | 0.44342 | 0.0 | 1.65 Comm | 0.58241 | 0.58241 | 0.58241 | 0.0 | 2.17 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.01 Other | | 1.293 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 970605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970605 -491.70874 -491.70874 146.58869 -962.58855 765.87738 636.47725 -491.70874 0 970700 -491.70984 -491.70984 4.2755018 8.6068196 3.7993438 0.4203421 -491.70984 0 970800 -491.70984 -491.70984 0.39131546 -2.2111607 3.3555856 0.029521478 -491.70984 0 970900 -491.70984 -491.70984 0.073093498 0.065714077 -0.225888 0.37945441 -491.70984 0 971000 -491.70984 -491.70984 -0.022866739 -0.047809692 -0.04249114 0.021700616 -491.70984 0 971100 -491.70984 -491.70984 -1.1039043e-07 1.3300649e-06 -1.1800848e-06 -4.8115136e-07 -491.70984 0 971200 -491.70984 -491.70984 -3.7188127e-08 -4.880657e-08 -1.4517349e-07 8.2415678e-08 -491.70984 0 971234 -491.70984 -491.70984 -1.504325e-08 -2.2341552e-08 -6.8198463e-09 -1.5968352e-08 -491.70984 0 Loop time of 21.6305 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.708742454 -491.709841829 -491.709841829 Force two-norm initial, final = 1.10936 3.32426e-11 Force max component initial, final = 0.76174 1.7688e-11 Final line search alpha, max atom move = 1 1.7688e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.439 | 19.439 | 19.439 | 0.0 | 89.87 Neigh | 0.69902 | 0.69902 | 0.69902 | 0.0 | 3.23 Comm | 0.55605 | 0.55605 | 0.55605 | 0.0 | 2.57 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.021884 | 0.021884 | 0.021884 | 0.0 | 0.10 Other | | 0.914 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 971234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971234 -491.6395 -491.6395 149.91605 -875.71922 656.83553 668.63183 -491.6395 0 971300 -491.64062 -491.64062 -6.0903219 -0.059534488 -69.617514 51.406083 -491.64062 0 971400 -491.64064 -491.64064 -1.0245567 4.4384544 -0.92488686 -6.5872377 -491.64064 0 971500 -491.64064 -491.64064 0.39398891 2.7859785 0.51407591 -2.1180877 -491.64064 0 971600 -491.64064 -491.64064 -0.00087426494 -0.017169157 0.0031754195 0.011370943 -491.64064 0 971700 -491.64064 -491.64064 0.0059891003 0.0006340901 0.012441252 0.0048919589 -491.64064 0 971800 -491.64064 -491.64064 -6.709887e-07 2.7340774e-07 1.8394925e-06 -4.1258663e-06 -491.64064 0 971900 -491.64064 -491.64064 -1.2339921e-06 -8.6015996e-07 -2.079658e-06 -7.6215831e-07 -491.64064 0 972000 -491.64064 -491.64064 1.1471849e-08 7.223054e-08 -7.8873159e-08 4.1058166e-08 -491.64064 0 972030 -491.64064 -491.64064 -6.8648887e-10 -4.5225706e-09 -7.7740037e-09 1.0237108e-08 -491.64064 0 Loop time of 27.0945 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 = -491.639504525 -491.640644615 -491.640644615 Force two-norm initial, final = 1.03138 1.52629e-11 Force max component initial, final = 0.693052 8.10101e-12 Final line search alpha, max atom move = 1 8.10101e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.79 | 24.79 | 24.79 | 0.0 | 91.49 Neigh | 0.447 | 0.447 | 0.447 | 0.0 | 1.65 Comm | 0.52291 | 0.52291 | 0.52291 | 0.0 | 1.93 Output | 0.016678 | 0.016678 | 0.016678 | 0.0 | 0.06 Modify | 0.022332 | 0.022332 | 0.022332 | 0.0 | 0.08 Other | | 1.296 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972030 -491.57565 -491.57565 141.52835 -732.55895 531.03048 626.11354 -491.57565 0 972100 -491.57658 -491.57658 -2.4962793 -2.6335261 1.1362911 -5.991603 -491.57658 0 972200 -491.57659 -491.57659 -2.0986811 2.001051 -1.8274394 -6.4696548 -491.57659 0 972300 -491.57659 -491.57659 -0.050652494 -0.14741483 -0.038827544 0.034284892 -491.57659 0 972400 -491.57659 -491.57659 -0.22775381 -0.27192404 -0.34802887 -0.063308524 -491.57659 0 972500 -491.57659 -491.57659 -0.00022124572 2.3651569e-06 -0.00010985326 -0.00055624905 -491.57659 0 972600 -491.57659 -491.57659 -8.2154681e-07 -1.2047622e-06 -1.8247781e-06 5.6489994e-07 -491.57659 0 972620 -491.57659 -491.57659 -6.2799517e-06 -6.5195735e-06 -7.5588085e-06 -4.7614733e-06 -491.57659 0 Loop time of 20.2716 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.575651411 -491.576594105 -491.576594105 Force two-norm initial, final = 0.887033 8.93751e-09 Force max component initial, final = 0.579802 5.98198e-09 Final line search alpha, max atom move = 1 5.98198e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.222 | 18.222 | 18.222 | 0.0 | 89.89 Neigh | 0.72756 | 0.72756 | 0.72756 | 0.0 | 3.59 Comm | 0.42496 | 0.42496 | 0.42496 | 0.0 | 2.10 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.01 Other | | 0.895 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 972620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972620 -491.52439 -491.52439 114.68142 -555.1202 393.28974 505.87472 -491.52439 0 972700 -491.52499 -491.52499 -6.6753701 -3.2757865 -9.1657986 -7.5845252 -491.52499 0 972800 -491.52499 -491.52499 -0.043322556 0.33228489 -0.68030975 0.21805718 -491.52499 0 972900 -491.52499 -491.52499 0.24039014 0.11579907 0.29502979 0.31034155 -491.52499 0 973000 -491.52499 -491.52499 -0.0005119108 -0.0041296697 -0.0030718844 0.0056658217 -491.52499 0 973100 -491.52499 -491.52499 -8.9649641e-07 6.5815652e-06 8.3316709e-06 -1.7602725e-05 -491.52499 0 973179 -491.52499 -491.52499 1.3362508e-08 3.6336953e-08 1.7136836e-08 -1.3386266e-08 -491.52499 0 Loop time of 19.1074 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.524391855 -491.524992223 -491.524992223 Force two-norm initial, final = 0.684657 3.76128e-11 Force max component initial, final = 0.439399 2.87696e-11 Final line search alpha, max atom move = 1 2.87696e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.112 | 17.112 | 17.112 | 0.0 | 89.56 Neigh | 0.52848 | 0.52848 | 0.52848 | 0.0 | 2.77 Comm | 0.48528 | 0.48528 | 0.48528 | 0.0 | 2.54 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.01 Other | | 0.9798 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 973179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973179 -491.49073 -491.49073 74.528874 -352.54905 244.81501 331.32066 -491.49073 0 973200 -491.49097 -491.49097 -9.3560817 -37.183558 66.476614 -57.361301 -491.49097 0 973300 -491.49099 -491.49099 -2.9965627 -2.1611717 -5.6184257 -1.2100907 -491.49099 0 973400 -491.491 -491.491 -0.040129289 0.360372 -0.16725232 -0.31350755 -491.491 0 973500 -491.491 -491.491 0.048133425 0.054391212 0.053305979 0.036703083 -491.491 0 973600 -491.491 -491.491 -0.0015032038 -0.0052300395 0.0026662545 -0.0019458265 -491.491 0 973676 -491.491 -491.491 -2.9971285e-08 -1.9557334e-08 -5.4219853e-08 -1.6136668e-08 -491.491 0 Loop time of 16.7461 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 = -491.490734624 -491.490995188 -491.490995188 Force two-norm initial, final = 0.438528 2.78909e-10 Force max component initial, final = 0.279074 6.66628e-11 Final line search alpha, max atom move = 1 6.66628e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.262 | 15.262 | 15.262 | 0.0 | 91.14 Neigh | 0.27767 | 0.27767 | 0.27767 | 0.0 | 1.66 Comm | 0.34498 | 0.34498 | 0.34498 | 0.0 | 2.06 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.01 Other | | 0.8596 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973676 -491.47764 -491.47764 31.196149 -133.61864 93.503289 133.7038 -491.47764 0 973700 -491.47768 -491.47768 -15.485616 -35.83098 -0.2487171 -10.377152 -491.47768 0 973800 -491.47769 -491.47769 -2.1017231 -2.1678719 -1.3935584 -2.7437391 -491.47769 0 973900 -491.47769 -491.47769 -0.070230388 -0.047213012 -0.19694571 0.033467562 -491.47769 0 974000 -491.47769 -491.47769 -0.18596663 -0.2337108 -0.23581434 -0.08837474 -491.47769 0 974100 -491.47769 -491.47769 -0.0056852924 0.011947036 -0.0031903877 -0.025812525 -491.47769 0 974200 -491.47769 -491.47769 -1.2053396e-05 0.00014338156 -2.3793468e-05 -0.00015574828 -491.47769 0 974300 -491.47769 -491.47769 -1.2655587e-07 -6.8218695e-07 2.7301042e-06 -2.4275848e-06 -491.47769 0 974400 -491.47769 -491.47769 7.4499613e-10 -1.6752782e-09 1.3546632e-10 3.7748002e-09 -491.47769 0 974410 -491.47769 -491.47769 -4.2561116e-09 -3.2618911e-09 -3.1523047e-09 -6.3541389e-09 -491.47769 0 Loop time of 24.4492 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.477640375 -491.477687215 -491.477687215 Force two-norm initial, final = 0.17122 7.15747e-12 Force max component initial, final = 0.105843 5.03e-12 Final line search alpha, max atom move = 1 5.03e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.637 | 22.637 | 22.637 | 0.0 | 92.59 Neigh | 0.23855 | 0.23855 | 0.23855 | 0.0 | 0.98 Comm | 0.3888 | 0.3888 | 0.3888 | 0.0 | 1.59 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.01 Other | | 1.182 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 974410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974410 -491.48618 -491.48618 -18.72033 88.451574 -59.978316 -84.634248 -491.48618 0 974500 -491.4862 -491.4862 -1.2482582 1.4927399 -3.2576805 -1.9798339 -491.4862 0 974600 -491.4862 -491.4862 -0.0026840819 3.4382675 -2.6786222 -0.7676975 -491.4862 0 974700 -491.4862 -491.4862 0.184215 -0.03287566 0.26765937 0.31786129 -491.4862 0 974800 -491.4862 -491.4862 -0.00045433151 0.0014823021 0.0011195636 -0.0039648602 -491.4862 0 974900 -491.4862 -491.4862 -4.0050613e-06 -1.1238191e-06 -8.9284648e-06 -1.9629001e-06 -491.4862 0 974999 -491.4862 -491.4862 -2.3662163e-09 4.4635664e-09 -6.119254e-09 -5.4429614e-09 -491.4862 0 Loop time of 19.6912 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 = -491.486177356 -491.486201347 -491.486201347 Force two-norm initial, final = 0.111353 1.03548e-11 Force max component initial, final = 0.0700216 4.84427e-12 Final line search alpha, max atom move = 1 4.84427e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 92.50 Neigh | 0.16539 | 0.16539 | 0.16539 | 0.0 | 0.84 Comm | 0.47606 | 0.47606 | 0.47606 | 0.0 | 2.42 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.11 Other | | 0.8128 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 974999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974999 -491.5156 -491.5156 -60.787219 307.51772 -208.00439 -281.87498 -491.5156 0 975000 -491.51563 -491.51563 59.302426 75.163824 2.1853143 100.55814 -491.51563 0 975100 -491.5158 -491.5158 -3.0876264 -6.4491681 -0.77483546 -2.0388757 -491.5158 0 975200 -491.5158 -491.5158 -0.0038991251 -0.50531267 0.44437769 0.049237601 -491.5158 0 975300 -491.5158 -491.5158 0.14066406 0.3135019 -0.023405394 0.13189567 -491.5158 0 975400 -491.5158 -491.5158 0.0098053761 0.0054665953 0.01142221 0.012527323 -491.5158 0 975500 -491.5158 -491.5158 1.3379246e-06 -1.616705e-05 -1.6501026e-06 2.1830926e-05 -491.5158 0 975600 -491.5158 -491.5158 -2.9689184e-08 5.1374462e-09 -2.023566e-07 1.081516e-07 -491.5158 0 975649 -491.5158 -491.5158 -1.7232319e-08 -4.3942885e-08 -1.8032345e-08 1.0278273e-08 -491.5158 0 Loop time of 21.9328 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.515601672 -491.515798515 -491.515798515 Force two-norm initial, final = 0.377148 4.0356e-11 Force max component initial, final = 0.24344 3.47815e-11 Final line search alpha, max atom move = 1 3.47815e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.119 | 20.119 | 20.119 | 0.0 | 91.73 Neigh | 0.48552 | 0.48552 | 0.48552 | 0.0 | 2.21 Comm | 0.26402 | 0.26402 | 0.26402 | 0.0 | 1.20 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.01 Other | | 1.062 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975649 -491.56333 -491.56333 -100.7839 508.97112 -353.45203 -457.8708 -491.56333 0 975700 -491.56382 -491.56382 -2.5439505 6.4291894 6.859103 -20.920144 -491.56382 0 975800 -491.56384 -491.56384 -3.0242554 -2.5265921 -1.9473952 -4.598779 -491.56384 0 975900 -491.56384 -491.56384 0.82563935 4.4492315 -0.66446023 -1.3078533 -491.56384 0 976000 -491.56384 -491.56384 -0.62294078 -0.98624263 0.23829639 -1.1208761 -491.56384 0 976100 -491.56384 -491.56384 -0.0066953662 7.6169669e-05 -0.011971193 -0.0081910753 -491.56384 0 976200 -491.56384 -491.56384 -2.6570485e-05 -0.00012440349 6.7531171e-05 -2.2839139e-05 -491.56384 0 976300 -491.56384 -491.56384 -5.8232854e-06 6.3122999e-06 -1.5753457e-05 -8.0286994e-06 -491.56384 0 976400 -491.56384 -491.56384 1.7559676e-08 4.6063384e-08 1.2355783e-08 -5.7401401e-09 -491.56384 0 976467 -491.56384 -491.56384 -1.3953561e-08 -9.9469622e-09 -1.5418924e-08 -1.6494797e-08 -491.56384 0 Loop time of 27.8301 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.563327384 -491.563837445 -491.563837445 Force two-norm initial, final = 0.622415 2.43449e-11 Force max component initial, final = 0.402902 1.30581e-11 Final line search alpha, max atom move = 1 1.30581e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.982 | 24.982 | 24.982 | 0.0 | 89.77 Neigh | 0.75554 | 0.75554 | 0.75554 | 0.0 | 2.71 Comm | 0.61629 | 0.61629 | 0.61629 | 0.0 | 2.21 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.022314 | 0.022314 | 0.022314 | 0.0 | 0.08 Other | | 1.454 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976467 -491.62477 -491.62477 -129.99862 683.505 -489.10271 -584.39816 -491.62477 0 976500 -491.62556 -491.62556 7.3051709 -1.2290668 15.212964 7.9316155 -491.62556 0 976600 -491.62562 -491.62562 2.8418348 7.0199058 0.79397555 0.71162318 -491.62562 0 976700 -491.62562 -491.62562 -0.071827061 -0.063538267 -0.066955181 -0.084987737 -491.62562 0 976800 -491.62562 -491.62562 0.0062798224 0.0057881179 0.0060489719 0.0070023775 -491.62562 0 976900 -491.62562 -491.62562 4.2852882e-07 -4.2833914e-07 1.9204802e-06 -2.0655459e-07 -491.62562 0 977000 -491.62562 -491.62562 1.1676681e-07 -3.2448559e-08 3.6732705e-07 1.5421939e-08 -491.62562 0 977053 -491.62562 -491.62562 4.6364381e-09 5.5672971e-08 -3.0796084e-08 -1.0967572e-08 -491.62562 0 Loop time of 19.8486 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 = -491.624769839 -491.625623203 -491.625623203 Force two-norm initial, final = 0.825667 6.40236e-11 Force max component initial, final = 0.541031 4.40538e-11 Final line search alpha, max atom move = 1 4.40538e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.277 | 18.277 | 18.277 | 0.0 | 92.08 Neigh | 0.37009 | 0.37009 | 0.37009 | 0.0 | 1.86 Comm | 0.33529 | 0.33529 | 0.33529 | 0.0 | 1.69 Output | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.10 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.01 Other | | 0.8439 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977053 -491.69322 -491.69322 -142.69528 829.43157 -611.02413 -646.4933 -491.69322 0 977100 -491.69428 -491.69428 -22.977738 -38.328706 1.4384101 -32.042918 -491.69428 0 977200 -491.6943 -491.6943 1.980727 2.8399246 1.1215335 1.980723 -491.6943 0 977300 -491.6943 -491.6943 0.33998217 0.031277211 0.63512809 0.3535412 -491.6943 0 977400 -491.6943 -491.6943 -0.037154236 -0.017521755 -0.068534313 -0.02540664 -491.6943 0 977500 -491.6943 -491.6943 -0.008341651 -0.0041231078 -0.017503325 -0.0033985201 -491.6943 0 977537 -491.6943 -491.6943 -0.004767362 0.0021414781 -0.0028993103 -0.013544254 -491.6943 0 Loop time of 16.4862 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.693218091 -491.694303277 -491.694303277 Force two-norm initial, final = 0.978524 1.1176e-05 Force max component initial, final = 0.656491 1.07212e-05 Final line search alpha, max atom move = 1 1.07212e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.199 | 15.199 | 15.199 | 0.0 | 92.19 Neigh | 0.27656 | 0.27656 | 0.27656 | 0.0 | 1.68 Comm | 0.29635 | 0.29635 | 0.29635 | 0.0 | 1.80 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.01 Other | | 0.7133 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 977537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977537 -491.75981 -491.75981 -140.27188 928.03112 -718.99349 -629.85326 -491.75981 0 977600 -491.76088 -491.76088 6.5427056 15.153164 -6.4291791 10.904132 -491.76088 0 977700 -491.76091 -491.76091 -1.2859445 -0.81382152 -1.9861687 -1.0578434 -491.76091 0 977800 -491.76091 -491.76091 -0.68897819 -0.99787298 -1.3939993 0.32493773 -491.76091 0 977900 -491.76091 -491.76091 0.10767225 0.12568912 0.11967095 0.077656689 -491.76091 0 978000 -491.76091 -491.76091 0.0034689553 0.0082275858 0.0021096764 6.9603531e-05 -491.76091 0 978100 -491.76091 -491.76091 -5.469105e-06 7.1394803e-06 5.8579518e-06 -2.9404747e-05 -491.76091 0 978200 -491.76091 -491.76091 -2.9255765e-08 -2.1754799e-08 5.6950316e-08 -1.2296281e-07 -491.76091 0 978285 -491.76091 -491.76091 -1.3850556e-08 1.789446e-08 -6.6518893e-08 7.0727642e-09 -491.76091 0 Loop time of 25.5896 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.759812206 -491.760909824 -491.760909824 Force two-norm initial, final = 1.06804 5.60796e-11 Force max component initial, final = 0.734472 5.26555e-11 Final line search alpha, max atom move = 1 5.26555e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.088 | 23.088 | 23.088 | 0.0 | 90.22 Neigh | 0.77937 | 0.77937 | 0.77937 | 0.0 | 3.05 Comm | 0.5562 | 0.5562 | 0.5562 | 0.0 | 2.17 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 0.01 Other | | 1.164 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978285 -491.81383 -491.81383 -104.64144 980.68823 -797.32012 -497.29243 -491.81383 0 978300 -491.81456 -491.81456 45.203901 192.84355 -30.529596 -26.702255 -491.81456 0 978400 -491.81466 -491.81466 0.79305022 6.1002245 3.5370321 -7.2581059 -491.81466 0 978500 -491.81466 -491.81466 1.7608859 -1.6173031 2.2443855 4.6555752 -491.81466 0 978600 -491.81466 -491.81466 0.1199618 0.16812163 -0.2609043 0.45266807 -491.81466 0 978700 -491.81466 -491.81466 -0.29590125 -0.41130596 -0.2993591 -0.1770387 -491.81466 0 978800 -491.81466 -491.81466 -0.0013577468 0.01513701 -0.012560463 -0.0066497883 -491.81466 0 978900 -491.81466 -491.81466 -1.0789322e-05 -6.5887898e-05 8.3227041e-06 2.5197228e-05 -491.81466 0 979000 -491.81466 -491.81466 7.4014866e-08 -4.2750261e-06 6.0953346e-06 -1.5982639e-06 -491.81466 0 979078 -491.81466 -491.81466 -2.7353015e-09 -5.9671527e-09 -1.7750559e-09 -4.63696e-10 -491.81466 0 Loop time of 26.8583 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.813826105 -491.814657589 -491.814657589 Force two-norm initial, final = 1.08365 1.35028e-11 Force max component initial, final = 0.776084 4.72005e-12 Final line search alpha, max atom move = 1 4.72005e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.453 | 24.453 | 24.453 | 0.0 | 91.04 Neigh | 0.65333 | 0.65333 | 0.65333 | 0.0 | 2.43 Comm | 0.51011 | 0.51011 | 0.51011 | 0.0 | 1.90 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.00 Modify | 0.022326 | 0.022326 | 0.022326 | 0.0 | 0.08 Other | | 1.219 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979078 -491.84339 -491.84339 -62.893734 952.48459 -863.10258 -278.06322 -491.84339 0 979100 -491.84382 -491.84382 -3.0509986 44.583746 -57.331351 3.5946085 -491.84382 0 979200 -491.84385 -491.84385 2.0596623 2.6686766 1.8389458 1.6713644 -491.84385 0 979300 -491.84385 -491.84385 -1.1341231 -1.0957411 -1.6863018 -0.62032646 -491.84385 0 979400 -491.84385 -491.84385 0.074135879 0.067520608 0.11711136 0.037775672 -491.84385 0 979500 -491.84385 -491.84385 -0.00065611685 -0.0010451298 -0.0010571084 0.00013388759 -491.84385 0 979600 -491.84385 -491.84385 3.021476e-08 2.0721296e-07 -1.6136989e-07 4.4801209e-08 -491.84385 0 979700 -491.84385 -491.84385 7.8432942e-08 9.6305348e-08 5.3649859e-08 8.5343619e-08 -491.84385 0 979753 -491.84385 -491.84385 7.8603074e-09 5.4243155e-09 4.0155848e-09 1.4141022e-08 -491.84385 0 Loop time of 22.8962 on 1 procs for 675 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 = -491.84339186 -491.843849852 -491.843849852 Force two-norm initial, final = 1.04359 1.37866e-11 Force max component initial, final = 0.753721 1.11906e-11 Final line search alpha, max atom move = 1 1.11906e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.026 | 21.026 | 21.026 | 0.0 | 91.83 Neigh | 0.42693 | 0.42693 | 0.42693 | 0.0 | 1.86 Comm | 0.4021 | 0.4021 | 0.4021 | 0.0 | 1.76 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.01 Other | | 1.04 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979753 -491.83711 -491.83711 13.563438 859.20987 -882.20892 63.689365 -491.83711 0 979800 -491.83739 -491.83739 -2.9228806 -6.2793085 8.795531 -11.284864 -491.83739 0 979900 -491.83739 -491.83739 1.4928569 2.3190459 2.2303543 -0.070829652 -491.83739 0 980000 -491.83739 -491.83739 0.96862001 1.7466951 0.64297679 0.51618809 -491.83739 0 980100 -491.83739 -491.83739 0.27777107 0.17264882 0.19748479 0.46317958 -491.83739 0 980200 -491.83739 -491.83739 -0.0047993017 0.01873652 0.02214699 -0.055281415 -491.83739 0 980300 -491.83739 -491.83739 9.9633584e-06 -2.55334e-05 3.9585485e-05 1.583799e-05 -491.83739 0 980400 -491.83739 -491.83739 -3.1300275e-07 -1.5494642e-06 -2.357368e-06 2.9678239e-06 -491.83739 0 980500 -491.83739 -491.83739 -3.5396711e-08 -1.3760761e-07 8.5363421e-08 -5.3945942e-08 -491.83739 0 980574 -491.83739 -491.83739 -1.1747357e-08 -1.1726101e-09 -2.6169639e-09 -3.1452497e-08 -491.83739 0 Loop time of 27.3438 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.837110349 -491.837394161 -491.837394161 Force two-norm initial, final = 0.976379 2.58653e-11 Force max component initial, final = 0.698086 2.48879e-11 Final line search alpha, max atom move = 1 2.48879e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.351 | 25.351 | 25.351 | 0.0 | 92.71 Neigh | 0.18596 | 0.18596 | 0.18596 | 0.0 | 0.68 Comm | 0.33283 | 0.33283 | 0.33283 | 0.0 | 1.22 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0018785 | 0.0018785 | 0.0018785 | 0.0 | 0.01 Other | | 1.472 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 980574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980574 -491.78617 -491.78617 107.58605 703.18488 -871.38519 490.95847 -491.78617 0 980600 -491.78688 -491.78688 -66.472493 -41.636638 -64.111445 -93.669394 -491.78688 0 980700 -491.78694 -491.78694 -3.3712097 -6.9879623 1.2847256 -4.4103925 -491.78694 0 980800 -491.78694 -491.78694 -2.8605754 -4.7746656 -3.5483835 -0.25867702 -491.78694 0 980900 -491.78694 -491.78694 -0.048493667 -0.010979637 -0.071487508 -0.063013855 -491.78694 0 981000 -491.78694 -491.78694 -0.0016182357 0.0024357223 -0.006101561 -0.0011888685 -491.78694 0 981100 -491.78694 -491.78694 -2.6991455e-07 -2.9477774e-07 -3.4471012e-07 -1.7025577e-07 -491.78694 0 981200 -491.78694 -491.78694 -2.2704217e-09 -9.8940249e-09 -8.1810443e-09 1.1263804e-08 -491.78694 0 981208 -491.78694 -491.78694 -5.1526714e-09 9.4235934e-09 6.6108953e-09 -3.1492503e-08 -491.78694 0 Loop time of 21.4126 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.78617443 -491.786939972 -491.786939972 Force two-norm initial, final = 0.977275 2.79492e-11 Force max component initial, final = 0.689526 2.49182e-11 Final line search alpha, max atom move = 1 2.49182e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.676 | 19.676 | 19.676 | 0.0 | 91.89 Neigh | 0.35796 | 0.35796 | 0.35796 | 0.0 | 1.67 Comm | 0.49584 | 0.49584 | 0.49584 | 0.0 | 2.32 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.02191 | 0.02191 | 0.02191 | 0.0 | 0.10 Other | | 0.8609 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 981208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981208 -491.68653 -491.68653 204.01953 479.70406 -823.29195 955.64648 -491.68653 0 981300 -491.6887 -491.6887 10.964985 -10.184052 7.8396071 35.239401 -491.6887 0 981400 -491.68871 -491.68871 -2.0089761 7.5782418 -2.6740233 -10.931147 -491.68871 0 981500 -491.68871 -491.68871 -0.83145124 -1.2368529 -1.1443165 -0.11318438 -491.68871 0 981600 -491.68871 -491.68871 -0.90786395 -0.88541203 -0.95714215 -0.88103767 -491.68871 0 981700 -491.68871 -491.68871 0.050922965 0.063285805 0.056760067 0.032723022 -491.68871 0 981734 -491.68871 -491.68871 -0.00038258222 0.00026970377 0.000164342 -0.0015817924 -491.68871 0 Loop time of 18.3657 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.686530496 -491.688714156 -491.688714156 Force two-norm initial, final = 1.10035 2.9756e-06 Force max component initial, final = 0.756246 1.25157e-06 Final line search alpha, max atom move = 1 1.25157e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.177 | 16.177 | 16.177 | 0.0 | 88.08 Neigh | 0.82726 | 0.82726 | 0.82726 | 0.0 | 4.50 Comm | 0.40147 | 0.40147 | 0.40147 | 0.0 | 2.19 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.021651 | 0.021651 | 0.021651 | 0.0 | 0.12 Other | | 0.9384 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981734 -491.54011 -491.54011 310.05155 235.118 -741.12104 1436.1577 -491.54011 0 981800 -491.54451 -491.54451 43.553213 -82.541778 42.81469 170.38673 -491.54451 0 981900 -491.54461 -491.54461 -1.9551438 3.826703 -5.3981541 -4.2939802 -491.54461 0 982000 -491.54461 -491.54461 -2.0174626 -2.8602254 -2.250122 -0.9420403 -491.54461 0 982100 -491.54461 -491.54461 -0.24190182 0.029048242 0.85183101 -1.6065847 -491.54461 0 982195 -491.54461 -491.54461 -0.14738472 -0.41057956 -0.21676127 0.18518666 -491.54461 0 Loop time of 15.9987 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 = -491.540106579 -491.544609198 -491.544609198 Force two-norm initial, final = 1.35071 0.000413638 Force max component initial, final = 1.13662 0.000324987 Final line search alpha, max atom move = 1 0.000324987 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.388 | 14.388 | 14.388 | 0.0 | 89.93 Neigh | 0.61986 | 0.61986 | 0.61986 | 0.0 | 3.87 Comm | 0.28119 | 0.28119 | 0.28119 | 0.0 | 1.76 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.01 Other | | 0.7087 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982195 -491.35459 -491.35459 395.06671 -26.696086 -642.16266 1854.0589 -491.35459 0 982200 -491.35928 -491.35928 -174.7581 -322.50267 -39.462147 -162.30948 -491.35928 0 982300 -491.36174 -491.36174 3.392633 2.4114027 8.0992878 -0.33279132 -491.36174 0 982400 -491.36176 -491.36176 -2.0022743 5.2706705 -3.2118327 -8.0656607 -491.36176 0 982500 -491.36176 -491.36176 -0.38328805 -0.5824121 -0.34137674 -0.2260753 -491.36176 0 982600 -491.36176 -491.36176 0.050418303 0.05811944 0.068832139 0.024303329 -491.36176 0 982700 -491.36176 -491.36176 0.00312743 0.0011951673 0.0050767601 0.0031103625 -491.36176 0 982800 -491.36176 -491.36176 -6.3270261e-05 -5.9535701e-05 -5.7572653e-05 -7.2702427e-05 -491.36176 0 982900 -491.36176 -491.36176 -1.5033365e-08 -8.4066852e-08 2.2979453e-08 1.5987305e-08 -491.36176 0 983000 -491.36176 -491.36176 7.7529842e-08 6.8331463e-08 1.1325264e-07 5.1005426e-08 -491.36176 0 983076 -491.36176 -491.36176 -1.5061732e-10 4.1748656e-10 8.5957561e-10 -1.7289141e-09 -491.36176 0 Loop time of 29.8708 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.354586654 -491.361763048 -491.361763048 Force two-norm initial, final = 1.63277 4.57784e-12 Force max component initial, final = 1.46762 1.36823e-12 Final line search alpha, max atom move = 1 1.36823e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.067 | 27.067 | 27.067 | 0.0 | 90.61 Neigh | 0.84852 | 0.84852 | 0.84852 | 0.0 | 2.84 Comm | 0.46485 | 0.46485 | 0.46485 | 0.0 | 1.56 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.00 Modify | 0.0020258 | 0.0020258 | 0.0020258 | 0.0 | 0.01 Other | | 1.488 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983076 -491.14136 -491.14136 463.68439 -258.53651 -540.42282 2190.0125 -491.14136 0 983100 -491.14985 -491.14985 -332.07632 -255.89591 -8.9489885 -731.38405 -491.14985 0 983200 -491.15092 -491.15092 -50.552084 -27.521778 -62.470688 -61.663785 -491.15092 0 983300 -491.15093 -491.15093 0.13333374 7.4969251 2.3545846 -9.4515085 -491.15093 0 983400 -491.15093 -491.15093 0.48318248 0.14619717 0.76100768 0.54234258 -491.15093 0 983500 -491.15093 -491.15093 0.054805052 0.047774729 0.021009687 0.095630739 -491.15093 0 983600 -491.15093 -491.15093 0.0025315031 0.0022704626 0.005220814 0.00010323274 -491.15093 0 983700 -491.15093 -491.15093 -2.8944313e-05 -6.9622244e-05 -1.3567854e-05 -3.6428391e-06 -491.15093 0 983800 -491.15093 -491.15093 -1.127651e-06 -1.4869937e-06 -3.2520656e-06 1.3561064e-06 -491.15093 0 983802 -491.15093 -491.15093 -3.3003992e-07 -2.4330727e-05 1.6665689e-05 6.6749176e-06 -491.15093 0 Loop time of 24.9965 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 = energy tolerance Energy initial, next-to-last, final = -491.141357594 -491.150929852 -491.150929852 Force two-norm initial, final = 1.89104 2.40757e-08 Force max component initial, final = 1.73394 1.92721e-08 Final line search alpha, max atom move = 1 1.92721e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.181 | 22.181 | 22.181 | 0.0 | 88.74 Neigh | 1.0005 | 1.0005 | 1.0005 | 0.0 | 4.00 Comm | 0.46336 | 0.46336 | 0.46336 | 0.0 | 1.85 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.01 Other | | 1.349 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983802 -490.91327 -490.91327 501.72041 -453.73848 -443.02488 2401.9246 -490.91327 0 983900 -490.92431 -490.92431 -3.3065243 -17.064421 -56.060431 63.205279 -490.92431 0 984000 -490.92436 -490.92436 1.3406574 0.41602582 2.7331721 0.87277415 -490.92436 0 984100 -490.92437 -490.92437 2.3663848 2.7732686 0.89646044 3.4294255 -490.92437 0 984200 -490.92437 -490.92437 -0.0014758859 0.0068495234 -0.01629956 0.005022379 -490.92437 0 984300 -490.92437 -490.92437 -0.00238308 -0.0055481972 0.0024383737 -0.0040394164 -490.92437 0 984350 -490.92437 -490.92437 5.487257e-06 -7.2868698e-05 5.0696116e-05 3.8634354e-05 -490.92437 0 Loop time of 18.8888 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.913271811 -490.924365472 -490.924365472 Force two-norm initial, final = 2.06795 1.07349e-07 Force max component initial, final = 1.90224 5.77395e-08 Final line search alpha, max atom move = 1 5.77395e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.668 | 16.668 | 16.668 | 0.0 | 88.24 Neigh | 0.77932 | 0.77932 | 0.77932 | 0.0 | 4.13 Comm | 0.48738 | 0.48738 | 0.48738 | 0.0 | 2.58 Output | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.11 Modify | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.11 Other | | 0.9114 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984350 -490.68243 -490.68243 513.72326 -591.11055 -354.90174 2487.1821 -490.68243 0 984400 -490.69351 -490.69351 -10.584994 3.3231168 -2.4766029 -32.601496 -490.69351 0 984500 -490.69392 -490.69392 0.066456027 1.11278 2.3593808 -3.2727927 -490.69392 0 984600 -490.69395 -490.69395 -0.76793334 -2.3888711 0.88901045 -0.80393939 -490.69395 0 984700 -490.69395 -490.69395 -0.35397762 -0.2211122 0.19237551 -1.0331962 -490.69395 0 984800 -490.69395 -490.69395 0.055670718 0.067489567 0.055516826 0.044005761 -490.69395 0 984900 -490.69395 -490.69395 0.0073067471 0.0072127861 0.0057638602 0.008943595 -490.69395 0 985000 -490.69395 -490.69395 6.6300503e-06 -3.7722092e-06 1.7662845e-05 5.9995155e-06 -490.69395 0 985062 -490.69395 -490.69395 7.2440522e-08 1.1860215e-09 -5.5598633e-08 2.7173418e-07 -490.69395 0 Loop time of 24.568 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.6824286 -490.693947678 -490.693947678 Force two-norm initial, final = 2.14636 2.84125e-09 Force max component initial, final = 1.97037 6.55876e-10 Final line search alpha, max atom move = 1 6.55876e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.786 | 21.786 | 21.786 | 0.0 | 88.68 Neigh | 1.0103 | 1.0103 | 1.0103 | 0.0 | 4.11 Comm | 0.67019 | 0.67019 | 0.67019 | 0.0 | 2.73 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.01 Other | | 1.099 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985062 -490.45905 -490.45905 502.87004 -669.69225 -278.74574 2457.0481 -490.45905 0 985100 -490.46933 -490.46933 27.002489 23.816194 21.425035 35.766238 -490.46933 0 985200 -490.46997 -490.46997 8.0138757 13.499916 -24.228499 34.77021 -490.46997 0 985300 -490.46998 -490.46998 0.9395122 -0.70417407 2.2140579 1.3086528 -490.46998 0 985400 -490.46998 -490.46998 1.4934158 1.3412082 1.9871729 1.1518664 -490.46998 0 985500 -490.46998 -490.46998 -0.058020122 -0.12064896 -0.053695869 0.00028446402 -490.46998 0 985600 -490.46998 -490.46998 -0.010661857 -0.0086080309 0.005555611 -0.028933152 -490.46998 0 985700 -490.46998 -490.46998 -0.0010614656 -0.002885451 0.00072573859 -0.0010246843 -490.46998 0 985800 -490.46998 -490.46998 -1.7150971e-05 -2.8523761e-05 -2.9825475e-05 6.896323e-06 -490.46998 0 985900 -490.46998 -490.46998 6.2055396e-09 3.3600801e-08 -1.6453337e-08 1.469155e-09 -490.46998 0 985962 -490.46998 -490.46998 1.1867615e-08 6.9194255e-09 1.6685174e-08 1.1998247e-08 -490.46998 0 Loop time of 31.0096 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.459054078 -490.469978594 -490.469978594 Force two-norm initial, final = 2.12812 2.01054e-11 Force max component initial, final = 1.94714 1.32264e-11 Final line search alpha, max atom move = 1 1.32264e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.809 | 27.809 | 27.809 | 0.0 | 89.68 Neigh | 1.2435 | 1.2435 | 1.2435 | 0.0 | 4.01 Comm | 0.61068 | 0.61068 | 0.61068 | 0.0 | 1.97 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.0021398 | 0.0021398 | 0.0021398 | 0.0 | 0.01 Other | | 1.344 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985962 -490.4882 -490.4882 -39.70436 1.2885957 73.028315 -193.42999 -490.4882 0 986000 -490.48826 -490.48826 -1.3904033 -20.653993 -11.095305 27.578088 -490.48826 0 986100 -490.48827 -490.48827 -1.1425601 -0.067480974 -3.1716657 -0.18853355 -490.48827 0 986200 -490.48827 -490.48827 1.296198 0.78387659 2.119853 0.98486454 -490.48827 0 986300 -490.48827 -490.48827 -0.050117744 -0.30081889 -0.32152867 0.47199433 -490.48827 0 986400 -490.48827 -490.48827 0.0059127713 0.0481768 -0.0071113188 -0.023327168 -490.48827 0 986500 -490.48827 -490.48827 0.00063370362 0.001153707 0.00010650704 0.00064089679 -490.48827 0 986600 -490.48827 -490.48827 6.9036092e-07 -6.890322e-08 -3.9367722e-07 2.5336632e-06 -490.48827 0 986700 -490.48827 -490.48827 1.2509661e-07 1.1992695e-07 1.4520008e-07 1.1016281e-07 -490.48827 0 986746 -490.48827 -490.48827 -2.3932706e-08 -2.54409e-08 -3.7738666e-08 -8.6185525e-09 -490.48827 0 Loop time of 26.4573 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.488199405 -490.488270272 -490.488270272 Force two-norm initial, final = 0.171304 4.2663e-11 Force max component initial, final = 0.153339 2.99154e-11 Final line search alpha, max atom move = 1 2.99154e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.293 | 24.293 | 24.293 | 0.0 | 91.82 Neigh | 0.33336 | 0.33336 | 0.33336 | 0.0 | 1.26 Comm | 0.63548 | 0.63548 | 0.63548 | 0.0 | 2.40 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 0.01 Other | | 1.193 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986746 -490.27119 -490.27119 471.79596 -695.61681 -201.52556 2312.5303 -490.27119 0 986800 -490.28033 -490.28033 10.631159 -2.1595732 -3.6292637 37.682315 -490.28033 0 986900 -490.28062 -490.28062 6.1817134 7.1422614 1.1778903 10.224989 -490.28062 0 987000 -490.28063 -490.28063 2.2101408 3.3688615 1.5358331 1.7257278 -490.28063 0 987100 -490.28063 -490.28063 -0.054524223 0.1666532 -0.14570008 -0.1845258 -490.28063 0 987200 -490.28063 -490.28063 -0.068060816 -0.052580404 -0.064037388 -0.087564655 -490.28063 0 987300 -490.28063 -490.28063 -0.016508963 -0.035075391 -0.022039991 0.0075884942 -490.28063 0 987400 -490.28063 -490.28063 2.6061225e-05 -6.8880915e-05 -0.00022199473 0.00036905932 -490.28063 0 987443 -490.28063 -490.28063 9.0882327e-05 0.00016093632 0.00011015962 1.5510423e-06 -490.28063 0 Loop time of 24.1001 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 = -490.271194113 -490.280626477 -490.280626477 Force two-norm initial, final = 2.01048 1.54898e-07 Force max component initial, final = 1.83317 1.27646e-07 Final line search alpha, max atom move = 1 1.27646e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.548 | 21.548 | 21.548 | 0.0 | 89.41 Neigh | 1.0156 | 1.0156 | 1.0156 | 0.0 | 4.21 Comm | 0.39892 | 0.39892 | 0.39892 | 0.0 | 1.66 Output | 0.02083 | 0.02083 | 0.02083 | 0.0 | 0.09 Modify | 0.021997 | 0.021997 | 0.021997 | 0.0 | 0.09 Other | | 1.095 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987443 -490.08595 -490.08595 425.71192 -675.89857 -152.29032 2105.3246 -490.08595 0 987500 -490.09336 -490.09336 31.03755 -60.568817 85.700353 67.981114 -490.09336 0 987600 -490.09361 -490.09361 12.278815 14.011534 30.612228 -7.787316 -490.09361 0 987700 -490.09362 -490.09362 -2.2654354 -3.4317106 1.3788537 -4.7434494 -490.09362 0 987800 -490.09362 -490.09362 -2.1385568 -7.0900016 2.1862738 -1.5119427 -490.09362 0 987900 -490.09362 -490.09362 -0.4010357 -1.0420514 -0.73625957 0.57520387 -490.09362 0 988000 -490.09362 -490.09362 0.035360047 0.031096013 0.052275554 0.022708574 -490.09362 0 988100 -490.09362 -490.09362 -0.001451667 0.00070412392 -0.0016152931 -0.0034438318 -490.09362 0 988200 -490.09362 -490.09362 -1.0895538e-05 -1.2212815e-05 6.1059828e-05 -8.1533629e-05 -490.09362 0 988300 -490.09362 -490.09362 -3.7234021e-08 -1.6111654e-08 -5.9671399e-08 -3.5919008e-08 -490.09362 0 988318 -490.09362 -490.09362 -2.2625974e-09 -3.2679241e-09 -1.1217685e-08 7.6978166e-09 -490.09362 0 Loop time of 30.3552 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 = -490.085947118 -490.093618626 -490.093618626 Force two-norm initial, final = 1.83717 1.67572e-11 Force max component initial, final = 1.66946 8.89733e-12 Final line search alpha, max atom move = 1 8.89733e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.115 | 27.115 | 27.115 | 0.0 | 89.32 Neigh | 1.35 | 1.35 | 1.35 | 0.0 | 4.45 Comm | 0.60062 | 0.60062 | 0.60062 | 0.0 | 1.98 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 0.01 Other | | 1.288 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988318 -489.92619 -489.92619 371.16055 -611.53117 -110.83725 1835.8501 -489.92619 0 988400 -489.93191 -489.93191 10.136112 7.6286018 7.3182371 15.461497 -489.93191 0 988500 -489.93194 -489.93194 -1.1298749 -3.990409 1.6346605 -1.0338761 -489.93194 0 988600 -489.93195 -489.93195 0.16187594 0.16808101 0.81171808 -0.49417126 -489.93195 0 988700 -489.93195 -489.93195 -0.012608421 -0.0087993155 0.0014944993 -0.030520446 -489.93195 0 988800 -489.93195 -489.93195 0.0051949758 -0.0059073369 0.0045398426 0.016952422 -489.93195 0 988900 -489.93195 -489.93195 0.0052818134 0.0093247622 -0.0046284694 0.011149147 -489.93195 0 989000 -489.93195 -489.93195 6.9923823e-05 0.00023802578 0.00016150563 -0.00018975994 -489.93195 0 989097 -489.93195 -489.93195 -3.5261945e-08 1.3804312e-07 -2.1055909e-07 -3.3269864e-08 -489.93195 0 Loop time of 26.7521 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 = -489.926194679 -489.931945276 -489.931945276 Force two-norm initial, final = 1.60548 3.06181e-10 Force max component initial, final = 1.45621 1.6705e-10 Final line search alpha, max atom move = 1 1.6705e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.17 | 24.17 | 24.17 | 0.0 | 90.35 Neigh | 0.68667 | 0.68667 | 0.68667 | 0.0 | 2.57 Comm | 0.59832 | 0.59832 | 0.59832 | 0.0 | 2.24 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0018287 | 0.0018287 | 0.0018287 | 0.0 | 0.01 Other | | 1.295 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989097 -489.79499 -489.79499 307.15246 -520.03149 -79.518754 1521.0076 -489.79499 0 989100 -489.79654 -489.79654 -368.04366 219.64147 -1901.1011 577.3287 -489.79654 0 989200 -489.79889 -489.79889 -24.130712 -10.353883 -32.998634 -29.039621 -489.79889 0 989300 -489.7989 -489.7989 -0.28569024 -0.27510243 -0.57678099 -0.0051873152 -489.7989 0 989400 -489.7989 -489.7989 0.38989806 0.07488266 1.2735779 -0.17876639 -489.7989 0 989500 -489.7989 -489.7989 0.033897549 0.11288346 -0.10521055 0.094019739 -489.7989 0 989600 -489.7989 -489.7989 0.0040849557 0.0011644325 0.0040869192 0.0070035155 -489.7989 0 989700 -489.7989 -489.7989 7.2838119e-05 0.00015265813 0.00012951998 -6.3663756e-05 -489.7989 0 989800 -489.7989 -489.7989 6.6540113e-08 -1.2067048e-07 -2.942632e-08 3.4971714e-07 -489.7989 0 989900 -489.7989 -489.7989 6.2063235e-08 1.0342033e-07 2.3325773e-08 5.9443597e-08 -489.7989 0 989968 -489.7989 -489.7989 1.6714514e-08 2.077138e-08 4.4429855e-09 2.4929176e-08 -489.7989 0 Loop time of 29.5854 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 = -489.794990038 -489.798896742 -489.798896742 Force two-norm initial, final = 1.33234 2.93457e-11 Force max component initial, final = 1.20679 1.97776e-11 Final line search alpha, max atom move = 1 1.97776e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.707 | 26.707 | 26.707 | 0.0 | 90.27 Neigh | 0.64835 | 0.64835 | 0.64835 | 0.0 | 2.19 Comm | 0.7242 | 0.7242 | 0.7242 | 0.0 | 2.45 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.022344 | 0.022344 | 0.022344 | 0.0 | 0.08 Other | | 1.483 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989968 -489.6944 -489.6944 234.8388 -409.06539 -56.372923 1169.9547 -489.6944 0 990000 -489.69657 -489.69657 -63.783476 -138.5576 5.1181188 -57.910944 -489.69657 0 990100 -489.69671 -489.69671 -0.69135717 0.352389 -0.22467643 -2.2017841 -489.69671 0 990200 -489.69671 -489.69671 0.12107358 -0.93923129 -0.61991538 1.9223674 -489.69671 0 990300 -489.69671 -489.69671 0.0018367682 0.029970981 0.011464542 -0.035925219 -489.69671 0 990387 -489.69671 -489.69671 -0.020965773 -0.03695266 -0.0074861664 -0.018458492 -489.69671 0 Loop time of 14.5356 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 = -489.694401156 -489.696712386 -489.696712386 Force two-norm initial, final = 1.02683 3.47718e-05 Force max component initial, final = 0.92847 2.93337e-05 Final line search alpha, max atom move = 1 2.93337e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.878 | 12.878 | 12.878 | 0.0 | 88.59 Neigh | 0.53115 | 0.53115 | 0.53115 | 0.0 | 3.65 Comm | 0.29559 | 0.29559 | 0.29559 | 0.0 | 2.03 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.01 Other | | 0.83 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 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 : 990387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990387 -489.62575 -489.62575 161.79409 -282.44186 -34.098247 801.92238 -489.62575 0 990400 -489.62666 -489.62666 49.869317 31.110986 7.785529 110.71144 -489.62666 0 990500 -489.62684 -489.62684 5.2844961 2.4634497 8.7049613 4.6850774 -489.62684 0 990600 -489.62684 -489.62684 0.73997871 1.2948519 0.98294534 -0.057861118 -489.62684 0 990700 -489.62684 -489.62684 0.49363443 0.38578315 0.72804256 0.36707758 -489.62684 0 990800 -489.62684 -489.62684 0.0023914958 0.0019417509 0.0031021015 0.0021306352 -489.62684 0 990900 -489.62684 -489.62684 1.0304538e-05 -0.00013154095 0.00015003285 1.242171e-05 -489.62684 0 991000 -489.62684 -489.62684 8.0754603e-08 3.7517165e-07 4.8175544e-07 -6.1466329e-07 -489.62684 0 991100 -489.62684 -489.62684 1.2940661e-07 1.2822057e-07 6.5503367e-08 1.9449591e-07 -489.62684 0 991140 -489.62684 -489.62684 -2.3595147e-08 1.6424299e-09 -3.176338e-08 -4.0664491e-08 -489.62684 0 Loop time of 25.5924 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 = -489.625748603 -489.626840572 -489.626840572 Force two-norm initial, final = 0.7042 4.20149e-11 Force max component initial, final = 0.636514 3.22756e-11 Final line search alpha, max atom move = 1 3.22756e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.227 | 23.227 | 23.227 | 0.0 | 90.76 Neigh | 0.57547 | 0.57547 | 0.57547 | 0.0 | 2.25 Comm | 0.43676 | 0.43676 | 0.43676 | 0.0 | 1.71 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.01 Other | | 1.351 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 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 : 991140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991140 -489.58983 -489.58983 84.904877 -147.70927 -19.013523 421.43742 -489.58983 0 991200 -489.59014 -489.59014 -18.482378 -33.940148 -23.814196 2.3072109 -489.59014 0 991300 -489.59015 -489.59015 -0.91543981 0.57376162 -1.8020588 -1.5180222 -489.59015 0 991400 -489.59015 -489.59015 -0.0055909164 -0.26283458 -0.093026888 0.33908872 -489.59015 0 991500 -489.59015 -489.59015 4.7306865e-05 0.0010793079 0.00019245497 -0.0011298422 -489.59015 0 991568 -489.59015 -489.59015 -0.0019875237 -0.0025834894 -0.0016838656 -0.0016952161 -489.59015 0 Loop time of 14.7781 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 = -489.589830677 -489.590145597 -489.590145597 Force two-norm initial, final = 0.370488 2.79934e-06 Force max component initial, final = 0.334551 2.05106e-06 Final line search alpha, max atom move = 1 2.05106e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.372 | 13.372 | 13.372 | 0.0 | 90.48 Neigh | 0.45906 | 0.45906 | 0.45906 | 0.0 | 3.11 Comm | 0.25151 | 0.25151 | 0.25151 | 0.0 | 1.70 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Other | | 0.6944 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 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 : 991568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991568 -489.587 -489.587 8.1146093 -10.110688 -1.7880053 36.242522 -489.587 0 991600 -489.58702 -489.58702 0.7635775 2.4801357 0.66100062 -0.85040384 -489.58702 0 991700 -489.58702 -489.58702 -0.13240756 3.3575642 -0.47664547 -3.2781414 -489.58702 0 991800 -489.58703 -489.58703 -0.93298084 -0.03344842 -0.10972218 -2.6557719 -489.58703 0 991900 -489.58703 -489.58703 -0.15307527 -0.21552878 0.44149353 -0.68519055 -489.58703 0 992000 -489.58703 -489.58703 -0.0098944538 0.063154621 -0.060778224 -0.032059758 -489.58703 0 992100 -489.58703 -489.58703 5.3611368e-06 -0.0001849518 -0.00010950253 0.00031053774 -489.58703 0 992200 -489.58703 -489.58703 3.1953405e-06 1.4617038e-05 3.6254942e-05 -4.1285959e-05 -489.58703 0 992300 -489.58703 -489.58703 -8.2963671e-07 -9.2102704e-07 -7.6000399e-07 -8.0787909e-07 -489.58703 0 992400 -489.58703 -489.58703 -4.9164383e-09 -2.6423518e-09 1.537145e-08 -2.7478413e-08 -489.58703 0 992431 -489.58703 -489.58703 -3.7543862e-08 -1.3786197e-08 -3.7047442e-08 -6.1797948e-08 -489.58703 0 Loop time of 28.7138 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 = -489.587003319 -489.587025286 -489.587025286 Force two-norm initial, final = 0.0409688 6.41623e-11 Force max component initial, final = 0.0287723 4.90603e-11 Final line search alpha, max atom move = 1 4.90603e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.638 | 26.638 | 26.638 | 0.0 | 92.77 Neigh | 0.068766 | 0.068766 | 0.068766 | 0.0 | 0.24 Comm | 0.43048 | 0.43048 | 0.43048 | 0.0 | 1.50 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.0020223 | 0.0020223 | 0.0020223 | 0.0 | 0.01 Other | | 1.574 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 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 : 992431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992431 -489.61728 -489.61728 -69.269281 125.42996 11.895856 -345.13365 -489.61728 0 992500 -489.6175 -489.6175 9.271341 7.3446133 2.3920948 18.077315 -489.6175 0 992600 -489.61751 -489.61751 -1.0346557 -4.1166309 1.1294395 -0.11677557 -489.61751 0 992700 -489.61751 -489.61751 -0.038602125 -0.2333324 -0.099623564 0.21714958 -489.61751 0 992800 -489.61751 -489.61751 -0.00040367623 -0.035546188 0.031257334 0.0030778258 -489.61751 0 992870 -489.61751 -489.61751 1.2749131e-05 -1.8737525e-06 -4.3619984e-06 4.4483144e-05 -489.61751 0 Loop time of 14.9968 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.617284219 -489.61750603 -489.61750603 Force two-norm initial, final = 0.304769 1.09981e-07 Force max component initial, final = 0.273998 3.53152e-08 Final line search alpha, max atom move = 1 3.53152e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.749 | 13.749 | 13.749 | 0.0 | 91.68 Neigh | 0.39657 | 0.39657 | 0.39657 | 0.0 | 2.64 Comm | 0.27526 | 0.27526 | 0.27526 | 0.0 | 1.84 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.021389 | 0.021389 | 0.021389 | 0.0 | 0.14 Other | | 0.5545 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 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 : 992870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992870 -489.68039 -489.68039 -141.87927 254.98075 28.769605 -709.38816 -489.68039 0 992900 -489.68118 -489.68118 55.345363 171.14279 8.3483941 -13.455095 -489.68118 0 993000 -489.68128 -489.68128 -13.036483 -22.167096 -13.134003 -3.8083479 -489.68128 0 993100 -489.68128 -489.68128 0.042166287 -0.030178314 -0.39070227 0.54737944 -489.68128 0 993200 -489.68128 -489.68128 -0.53386087 -0.58153876 0.60889297 -1.6289368 -489.68128 0 993300 -489.68128 -489.68128 -0.00062704732 0.0011963114 0.0050561534 -0.0081336068 -489.68128 0 993400 -489.68128 -489.68128 -0.0004301721 0.010568136 -0.0073409985 -0.0045176539 -489.68128 0 993500 -489.68128 -489.68128 -0.00013279057 -0.0019397524 0.0029534974 -0.0014121167 -489.68128 0 993600 -489.68128 -489.68128 -3.7147822e-06 -3.0411125e-06 -4.5183508e-06 -3.5848834e-06 -489.68128 0 993700 -489.68128 -489.68128 -2.7242754e-08 -3.7473041e-07 2.1808652e-07 7.4915624e-08 -489.68128 0 993800 -489.68128 -489.68128 8.6706983e-09 1.2056727e-08 -8.6624665e-09 2.2617834e-08 -489.68128 0 993803 -489.68128 -489.68128 -1.8789135e-09 -3.7980903e-09 5.9300372e-10 -2.4316541e-09 -489.68128 0 Loop time of 31.8277 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 = -489.680389696 -489.68128096 -489.68128096 Force two-norm initial, final = 0.624436 4.78405e-12 Force max component initial, final = 0.563144 3.01456e-12 Final line search alpha, max atom move = 1 3.01456e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.639 | 28.639 | 28.639 | 0.0 | 89.98 Neigh | 0.92077 | 0.92077 | 0.92077 | 0.0 | 2.89 Comm | 0.70329 | 0.70329 | 0.70329 | 0.0 | 2.21 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.00 Modify | 0.0021908 | 0.0021908 | 0.0021908 | 0.0 | 0.01 Other | | 1.562 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993803 -489.77555 -489.77555 -214.43112 374.88745 46.783398 -1064.9642 -489.77555 0 993900 -489.77752 -489.77752 23.085192 93.255791 0.80578827 -24.806004 -489.77752 0 994000 -489.77754 -489.77754 2.4264451 3.83033 2.1434385 1.3055669 -489.77754 0 994100 -489.77754 -489.77754 0.1404599 0.66623095 0.59997102 -0.84482227 -489.77754 0 994200 -489.77754 -489.77754 -0.078546923 -0.19701782 0.32005222 -0.35867517 -489.77754 0 994300 -489.77754 -489.77754 -0.0092352678 -0.0086855644 0.0016491963 -0.020669435 -489.77754 0 994400 -489.77754 -489.77754 -0.0012712448 0.0088761351 -0.0032516137 -0.0094382557 -489.77754 0 994500 -489.77754 -489.77754 -0.00054541717 -0.0010617486 0.0015115665 -0.0020860694 -489.77754 0 994600 -489.77754 -489.77754 5.2885256e-08 5.6378905e-07 -3.6201348e-07 -4.3119805e-08 -489.77754 0 994659 -489.77754 -489.77754 4.2467883e-10 1.716815e-08 2.2329693e-08 -3.8223807e-08 -489.77754 0 Loop time of 29.2354 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 = -489.775546449 -489.777544196 -489.777544196 Force two-norm initial, final = 0.934802 5.42437e-11 Force max component initial, final = 0.845322 3.03421e-11 Final line search alpha, max atom move = 1 3.03421e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.712 | 26.712 | 26.712 | 0.0 | 91.37 Neigh | 0.72598 | 0.72598 | 0.72598 | 0.0 | 2.48 Comm | 0.5561 | 0.5561 | 0.5561 | 0.0 | 1.90 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0020218 | 0.0020218 | 0.0020218 | 0.0 | 0.01 Other | | 1.238 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70990 ave 70990 max 70990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70990 Ave neighs/atom = 611.983 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994659 -489.90154 -489.90154 -282.00418 477.52969 67.684152 -1391.2264 -489.90154 0 994700 -489.9047 -489.9047 66.409599 12.068698 124.24306 62.917045 -489.9047 0 994800 -489.90499 -489.90499 17.681423 53.41011 -30.237972 29.872132 -489.90499 0 994900 -489.905 -489.905 0.42652033 -0.63148883 -2.6553554 4.5664052 -489.905 0 995000 -489.905 -489.905 -0.932257 -0.66120696 -0.81401354 -1.3215505 -489.905 0 995100 -489.905 -489.905 0.0031303564 -0.029520393 0.041128061 -0.002216598 -489.905 0 995200 -489.905 -489.905 0.00035591234 0.0011063084 -0.0017382986 0.0016997273 -489.905 0 995300 -489.905 -489.905 8.5574342e-05 4.3118184e-06 8.6432846e-06 0.00024376792 -489.905 0 995400 -489.905 -489.905 5.6714968e-07 -2.2347045e-06 2.2872683e-06 1.6488852e-06 -489.905 0 995481 -489.905 -489.905 -7.760348e-08 -1.0489341e-07 -2.599468e-08 -1.0192235e-07 -489.905 0 Loop time of 28.3546 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.901542547 -489.905004525 -489.905004525 Force two-norm initial, final = 1.21843 1.3995e-10 Force max component initial, final = 1.10411 8.32168e-11 Final line search alpha, max atom move = 1 8.32168e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.403 | 25.403 | 25.403 | 0.0 | 89.59 Neigh | 1.105 | 1.105 | 1.105 | 0.0 | 3.90 Comm | 0.50185 | 0.50185 | 0.50185 | 0.0 | 1.77 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.02228 | 0.02228 | 0.02228 | 0.0 | 0.08 Other | | 1.322 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 612.328 Neighbor list builds = 90 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 : 995481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995481 -490.05641 -490.05641 -342.26253 560.33436 95.236408 -1682.3583 -490.05641 0 995500 -490.06068 -490.06068 -195.71445 -241.1431 -285.408 -60.592262 -490.06068 0 995600 -490.06156 -490.06156 -53.77994 -88.197392 -78.130046 4.9876175 -490.06156 0 995700 -490.06158 -490.06158 0.90762388 0.6620941 0.38229243 1.6784851 -490.06158 0 995800 -490.06158 -490.06158 -0.073258903 0.51288025 0.12641579 -0.85907275 -490.06158 0 995829 -490.06158 -490.06158 0.050842367 0.068203675 0.057106637 0.02721679 -490.06158 0 Loop time of 12.6193 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 = -490.056414021 -490.061581478 -490.061581478 Force two-norm initial, final = 1.47011 9.2803e-05 Force max component initial, final = 1.33487 5.40932e-05 Final line search alpha, max atom move = 1 5.40932e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.696 | 10.696 | 10.696 | 0.0 | 84.76 Neigh | 1.1532 | 1.1532 | 1.1532 | 0.0 | 9.14 Comm | 0.28477 | 0.28477 | 0.28477 | 0.0 | 2.26 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.01 Other | | 0.4846 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995829 -490.2373 -490.2373 -393.1114 617.00325 133.2331 -1929.5705 -490.2373 0 995900 -490.24398 -490.24398 26.96449 15.964349 77.639366 -12.710244 -490.24398 0 996000 -490.24426 -490.24426 1.4217543 4.9860397 1.0616767 -1.7824536 -490.24426 0 996100 -490.24426 -490.24426 -1.0757276 -0.61317154 -3.2989032 0.68489213 -490.24426 0 996200 -490.24427 -490.24427 -0.20445597 -0.67406334 0.27374563 -0.21305021 -490.24427 0 996300 -490.24427 -490.24427 2.7048614e-05 0.0038273854 -0.0027710235 -0.000975216 -490.24427 0 996400 -490.24427 -490.24427 0.00010151507 -0.00019978746 -0.00015149626 0.00065582894 -490.24427 0 996500 -490.24427 -490.24427 -1.0936256e-07 -4.5559305e-07 -5.3410389e-08 1.8091575e-07 -490.24427 0 996552 -490.24427 -490.24427 -1.3996821e-08 -6.4707464e-08 -1.302028e-07 1.529198e-07 -490.24427 0 Loop time of 25.0928 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 = -490.237304137 -490.244265083 -490.244265083 Force two-norm initial, final = 1.6817 5.22686e-10 Force max component initial, final = 1.53062 1.26092e-10 Final line search alpha, max atom move = 1 1.26092e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.336 | 22.336 | 22.336 | 0.0 | 89.01 Neigh | 1.0861 | 1.0861 | 1.0861 | 0.0 | 4.33 Comm | 0.50405 | 0.50405 | 0.50405 | 0.0 | 2.01 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.07 Other | | 1.148 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996552 -490.44001 -490.44001 -434.37027 636.04614 177.63954 -2116.7965 -490.44001 0 996600 -490.44804 -490.44804 -176.60379 -219.14039 -280.17232 -30.498666 -490.44804 0 996700 -490.44863 -490.44863 -7.2645557 -3.2156059 -3.8954264 -14.682635 -490.44863 0 996800 -490.44864 -490.44864 -0.75112044 -1.1328731 -1.4921265 0.3716383 -490.44864 0 996900 -490.44864 -490.44864 0.47429231 0.21483225 1.2923304 -0.084285722 -490.44864 0 997000 -490.44864 -490.44864 0.015648779 0.079331113 -0.29587562 0.26349084 -490.44864 0 997100 -490.44864 -490.44864 0.0013973209 0.0007002491 -0.0029127071 0.0064044207 -490.44864 0 997200 -490.44864 -490.44864 -0.0010038072 -0.0027256207 -0.0026492718 0.0023634707 -490.44864 0 997300 -490.44864 -490.44864 -5.1813044e-08 4.1010381e-05 -3.9688473e-05 -1.477347e-06 -490.44864 0 997400 -490.44864 -490.44864 -1.0967305e-08 7.5602868e-08 -1.6248799e-07 5.3983206e-08 -490.44864 0 997500 -490.44864 -490.44864 5.6737629e-09 7.0995133e-09 9.5545216e-09 3.6725386e-10 -490.44864 0 997517 -490.44864 -490.44864 2.1197313e-09 1.9546634e-08 -1.1508949e-08 -1.6784911e-09 -490.44864 0 Loop time of 33.1782 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 = -490.44001084 -490.448637238 -490.448637238 Force two-norm initial, final = 1.8385 1.83469e-11 Force max component initial, final = 1.67864 1.54923e-11 Final line search alpha, max atom move = 1 1.54923e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.936 | 29.936 | 29.936 | 0.0 | 90.23 Neigh | 1.0244 | 1.0244 | 1.0244 | 0.0 | 3.09 Comm | 0.79848 | 0.79848 | 0.79848 | 0.0 | 2.41 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.022598 | 0.022598 | 0.022598 | 0.0 | 0.07 Other | | 1.396 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 98 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 : 997517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997517 -490.6587 -490.6587 -459.63802 621.91075 231.78285 -2232.6077 -490.6587 0 997600 -490.66845 -490.66845 -6.7350357 -6.8473353 -2.9721723 -10.3856 -490.66845 0 997700 -490.66859 -490.66859 -1.9593511 -1.8102781 -0.30489695 -3.7628782 -490.66859 0 997800 -490.6686 -490.6686 -3.3138999 -7.2233804 -2.5163324 -0.20198681 -490.6686 0 997900 -490.6686 -490.6686 0.014647868 0.013997448 0.12208092 -0.092134767 -490.6686 0 998000 -490.6686 -490.6686 -0.0013809464 -0.005377629 0.0074615749 -0.0062267853 -490.6686 0 998090 -490.6686 -490.6686 -0.00025554852 -0.00027141646 -0.00042223178 -7.2997315e-05 -490.6686 0 Loop time of 20.0565 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.658702388 -490.668597071 -490.668597071 Force two-norm initial, final = 1.93311 4.06589e-07 Force max component initial, final = 1.76991 3.34632e-07 Final line search alpha, max atom move = 1 3.34632e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.678 | 17.678 | 17.678 | 0.0 | 88.14 Neigh | 1.0151 | 1.0151 | 1.0151 | 0.0 | 5.06 Comm | 0.50789 | 0.50789 | 0.50789 | 0.0 | 2.53 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.01 Other | | 0.8536 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998090 -490.88549 -490.88549 -467.23931 565.35104 299.23018 -2266.2991 -490.88549 0 998100 -490.89337 -490.89337 21.772073 566.80104 -425.28667 -76.198153 -490.89337 0 998200 -490.89588 -490.89588 -69.272524 -31.848589 -64.786948 -111.18204 -490.89588 0 998300 -490.89601 -490.89601 1.1344108 2.3101162 1.4540271 -0.36091079 -490.89601 0 998400 -490.89601 -490.89601 0.11212905 0.32261125 -0.10633193 0.12010785 -490.89601 0 998500 -490.89601 -490.89601 -0.0014965368 -0.025628574 -0.005039975 0.026178939 -490.89601 0 998600 -490.89601 -490.89601 0.00062216347 0.00016382619 0.0010152321 0.00068743215 -490.89601 0 998700 -490.89601 -490.89601 1.5116235e-07 2.5470644e-06 -1.3643689e-06 -7.2920845e-07 -490.89601 0 998800 -490.89601 -490.89601 2.5351854e-08 -2.889548e-09 6.0640958e-08 1.830415e-08 -490.89601 0 998877 -490.89601 -490.89601 -3.6125704e-09 -5.4106427e-09 -1.7721209e-09 -3.6549476e-09 -490.89601 0 Loop time of 27.616 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.88549338 -490.896011231 -490.896011231 Force two-norm initial, final = 1.95633 6.75699e-12 Force max component initial, final = 1.79603 4.28547e-12 Final line search alpha, max atom move = 1 4.28547e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.609 | 24.609 | 24.609 | 0.0 | 89.11 Neigh | 1.0921 | 1.0921 | 1.0921 | 0.0 | 3.95 Comm | 0.67833 | 0.67833 | 0.67833 | 0.0 | 2.46 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.01 Other | | 1.234 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998877 -491.11052 -491.11052 -456.60303 452.13415 379.25338 -2201.1966 -491.11052 0 998900 -491.11963 -491.11963 -551.69706 -829.88694 -404.67908 -420.52518 -491.11963 0 999000 -491.12072 -491.12072 10.239636 10.657793 -15.204506 35.26562 -491.12072 0 999100 -491.12074 -491.12074 2.3115159 -1.5528723 3.5623161 4.925104 -491.12074 0 999200 -491.12074 -491.12074 0.97257842 -0.89706377 0.87475983 2.9400392 -491.12074 0 999300 -491.12074 -491.12074 -0.22234827 0.08339715 0.34695992 -1.0974019 -491.12074 0 999400 -491.12074 -491.12074 -0.0070359308 -0.007427441 -0.0088478744 -0.004832477 -491.12074 0 999500 -491.12074 -491.12074 -0.00031786012 -0.00039988 -7.5426496e-05 -0.00047827386 -491.12074 0 999600 -491.12074 -491.12074 0.00013557524 0.00013639627 0.00017255557 9.7773898e-05 -491.12074 0 999698 -491.12074 -491.12074 1.016632e-08 2.8500333e-08 -2.0721753e-08 2.272038e-08 -491.12074 0 Loop time of 28.4871 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.110516359 -491.120742609 -491.120742609 Force two-norm initial, final = 1.89532 3.78158e-11 Force max component initial, final = 1.74387 2.25671e-11 Final line search alpha, max atom move = 1 2.25671e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.468 | 25.468 | 25.468 | 0.0 | 89.40 Neigh | 1.0904 | 1.0904 | 1.0904 | 0.0 | 3.83 Comm | 0.59208 | 0.59208 | 0.59208 | 0.0 | 2.08 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0018966 | 0.0018966 | 0.0018966 | 0.0 | 0.01 Other | | 1.334 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999698 -491.32206 -491.32206 -427.62681 278.62374 468.28754 -2029.7917 -491.32206 0 999700 -491.32283 -491.32283 -552.17376 -739.39696 -800.24619 -116.87814 -491.32283 0 999800 -491.33084 -491.33084 -23.343513 -77.008829 -40.875769 47.854061 -491.33084 0 999900 -491.33101 -491.33101 2.7417658 1.829198 -0.54496889 6.9410682 -491.33101 0 1000000 -491.33102 -491.33102 -6.0404009 -7.9286126 -8.7893448 -1.4032455 -491.33102 0 1000100 -491.33102 -491.33102 0.016593623 -0.12332214 -0.16368609 0.33678911 -491.33102 0 1000200 -491.33102 -491.33102 0.0023682953 0.0065770992 0.0022927426 -0.0017649558 -491.33102 0 1000300 -491.33102 -491.33102 0.0018039714 0.0054398193 0.00084434251 -0.00087224759 -491.33102 0 1000400 -491.33102 -491.33102 2.5598182e-05 7.0903363e-05 8.6108953e-05 -8.0217769e-05 -491.33102 0 1000500 -491.33102 -491.33102 -5.2071142e-08 -5.4735526e-08 -4.5255975e-08 -5.6221925e-08 -491.33102 0 1000600 -491.33102 -491.33102 1.6660883e-08 1.6446435e-08 -4.7286193e-08 8.0822409e-08 -491.33102 0 1000695 -491.33102 -491.33102 1.9417543e-09 2.667996e-09 1.684307e-09 1.4729599e-09 -491.33102 0 Loop time of 34.5214 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 = -491.322062649 -491.331016625 -491.331016625 Force two-norm initial, final = 1.74925 4.41918e-12 Force max component initial, final = 1.60758 2.1121e-12 Final line search alpha, max atom move = 1 2.1121e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.937 | 30.937 | 30.937 | 0.0 | 89.62 Neigh | 1.1569 | 1.1569 | 1.1569 | 0.0 | 3.35 Comm | 0.58861 | 0.58861 | 0.58861 | 0.0 | 1.71 Output | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.00 Modify | 0.0023832 | 0.0023832 | 0.0023832 | 0.0 | 0.01 Other | | 1.836 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 114 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000695 -491.50767 -491.50767 -370.87663 69.158135 566.2035 -1747.9915 -491.50767 0 1000700 -491.51202 -491.51202 -91.818601 -88.909101 113.51315 -300.05986 -491.51202 0 1000800 -491.5145 -491.5145 9.1230134 8.0200846 18.022559 1.3263961 -491.5145 0 1000900 -491.51452 -491.51452 -0.44792218 -1.4289627 0.096593204 -0.011397073 -491.51452 0 1001000 -491.51452 -491.51452 -1.3430776 -3.5404792 -0.72396632 0.23521273 -491.51452 0 1001100 -491.51452 -491.51452 0.11979278 0.1114588 0.20028356 0.04763598 -491.51452 0 1001200 -491.51452 -491.51452 0.019309926 0.0052038102 0.017164297 0.03556167 -491.51452 0 1001300 -491.51452 -491.51452 0.00071995367 0.00093908535 0.00071556255 0.00050521311 -491.51452 0 1001400 -491.51452 -491.51452 5.66717e-08 -1.6950679e-06 1.7464087e-06 1.1867435e-07 -491.51452 0 1001500 -491.51452 -491.51452 -1.170466e-09 -8.2815568e-09 1.1239976e-08 -6.4698177e-09 -491.51452 0 1001531 -491.51452 -491.51452 -1.7769568e-08 -2.0054461e-08 -1.8584886e-09 -3.1395754e-08 -491.51452 0 Loop time of 28.9135 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.507674426 -491.51451804 -491.51451804 Force two-norm initial, final = 1.52957 3.87162e-11 Force max component initial, final = 1.38401 2.48641e-11 Final line search alpha, max atom move = 1 2.48641e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.981 | 25.981 | 25.981 | 0.0 | 89.86 Neigh | 1.0512 | 1.0512 | 1.0512 | 0.0 | 3.64 Comm | 0.49512 | 0.49512 | 0.49512 | 0.0 | 1.71 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.0019786 | 0.0019786 | 0.0019786 | 0.0 | 0.01 Other | | 1.383 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001531 -491.65582 -491.65582 -297.49996 -176.68185 668.43451 -1384.2525 -491.65582 0 1001600 -491.66005 -491.66005 -10.910823 62.740028 -36.281781 -59.190715 -491.66005 0 1001700 -491.66021 -491.66021 3.4627702 3.3819708 -1.8776226 8.8839624 -491.66021 0 1001800 -491.66021 -491.66021 0.9638841 0.924462 -0.43981774 2.407008 -491.66021 0 1001900 -491.66021 -491.66021 0.36308684 1.1930822 -0.52475756 0.4209359 -491.66021 0 1002000 -491.66021 -491.66021 -0.010852224 -0.018107771 -0.0024330885 -0.012015812 -491.66021 0 1002100 -491.66021 -491.66021 -0.00034305822 -0.0019395523 -0.0011944348 0.0021048124 -491.66021 0 1002200 -491.66021 -491.66021 -0.00014499685 -0.00022110517 -8.0109228e-05 -0.00013377615 -491.66021 0 1002300 -491.66021 -491.66021 1.3411165e-08 5.9682028e-08 -1.4303677e-07 1.2358824e-07 -491.66021 0 1002400 -491.66021 -491.66021 -1.9985161e-09 -4.7174056e-09 1.3654973e-09 -2.64364e-09 -491.66021 0 1002487 -491.66021 -491.66021 -6.661703e-09 -3.0887955e-09 -6.7357048e-09 -1.0160609e-08 -491.66021 0 Loop time of 32.6922 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.655816664 -491.660210963 -491.660210963 Force two-norm initial, final = 1.28061 1.05161e-11 Force max component initial, final = 1.09576 8.04465e-12 Final line search alpha, max atom move = 1 8.04465e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.569 | 29.569 | 29.569 | 0.0 | 90.45 Neigh | 0.85396 | 0.85396 | 0.85396 | 0.0 | 2.61 Comm | 0.52571 | 0.52571 | 0.52571 | 0.0 | 1.61 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.022674 | 0.022674 | 0.022674 | 0.0 | 0.07 Other | | 1.72 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 75 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 : 1002487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002487 -491.75829 -491.75829 -207.43897 -424.5852 752.31158 -950.04329 -491.75829 0 1002500 -491.75998 -491.75998 -89.061152 -116.27 -1.2924615 -149.62099 -491.75998 0 1002600 -491.76047 -491.76047 -1.0957466 -4.1180147 0.46908385 0.36169099 -491.76047 0 1002700 -491.76048 -491.76048 -0.055123571 -0.041157718 -1.5272979 1.4030849 -491.76048 0 1002800 -491.76048 -491.76048 0.3944882 -0.46806443 0.77675349 0.87477553 -491.76048 0 1002900 -491.76048 -491.76048 0.05926162 0.2853733 -0.034501441 -0.073087002 -491.76048 0 1002979 -491.76048 -491.76048 -0.0040308691 0.0064416767 0.03474709 -0.053281374 -491.76048 0 Loop time of 17.3244 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.758290468 -491.760480522 -491.760480522 Force two-norm initial, final = 1.04888 5.73948e-05 Force max component initial, final = 0.751915 4.21757e-05 Final line search alpha, max atom move = 1 4.21757e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.223 | 15.223 | 15.223 | 0.0 | 87.87 Neigh | 0.99904 | 0.99904 | 0.99904 | 0.0 | 5.77 Comm | 0.35183 | 0.35183 | 0.35183 | 0.0 | 2.03 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.12 Other | | 0.7283 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002979 -491.81206 -491.81206 -116.17362 -662.71817 815.7085 -501.51119 -491.81206 0 1003000 -491.81275 -491.81275 7.1844754 37.985418 -18.22791 1.795919 -491.81275 0 1003100 -491.81283 -491.81283 0.024167347 0.46435333 0.076668547 -0.46851984 -491.81283 0 1003200 -491.81283 -491.81283 0.028465591 0.039658058 -0.041963885 0.087702599 -491.81283 0 1003300 -491.81283 -491.81283 -0.001160151 0.068362447 -0.0030291995 -0.068813701 -491.81283 0 1003400 -491.81283 -491.81283 2.8256784e-05 -7.246327e-06 -1.8214937e-05 0.00011023162 -491.81283 0 1003500 -491.81283 -491.81283 -4.2316054e-09 1.2447813e-09 1.776857e-09 -1.5716455e-08 -491.81283 0 1003509 -491.81283 -491.81283 9.5909297e-09 4.0789996e-08 -9.9765728e-08 8.7748521e-08 -491.81283 0 Loop time of 18.3655 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.812056721 -491.812831263 -491.812831263 Force two-norm initial, final = 0.931995 1.10796e-10 Force max component initial, final = 0.645519 7.89192e-11 Final line search alpha, max atom move = 1 7.89192e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.564 | 16.564 | 16.564 | 0.0 | 90.19 Neigh | 0.65874 | 0.65874 | 0.65874 | 0.0 | 3.59 Comm | 0.291 | 0.291 | 0.291 | 0.0 | 1.58 Output | 0.020689 | 0.020689 | 0.020689 | 0.0 | 0.11 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.01 Other | | 0.8295 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 1003509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003509 -491.82022 -491.82022 -16.120059 -832.96215 857.05183 -72.449866 -491.82022 0 1003600 -491.82049 -491.82049 -0.21043882 -0.13033989 -0.84345985 0.34248329 -491.82049 0 1003700 -491.82049 -491.82049 1.82419 -0.36054301 3.2993149 2.5337981 -491.82049 0 1003800 -491.82049 -491.82049 0.29340065 0.96942881 -0.82967557 0.74044871 -491.82049 0 1003900 -491.82049 -491.82049 0.47935638 0.87732349 0.30634794 0.25439773 -491.82049 0 1004000 -491.82049 -491.82049 0.010093059 0.043322838 0.032914744 -0.045958404 -491.82049 0 1004100 -491.82049 -491.82049 0.00068145412 0.00033574073 -0.00058166312 0.0022902847 -491.82049 0 1004200 -491.82049 -491.82049 0.00040399808 0.00049197266 0.00055601201 0.00016400955 -491.82049 0 1004300 -491.82049 -491.82049 -1.0084557e-08 8.3664091e-09 -1.1080807e-08 -2.7539273e-08 -491.82049 0 1004337 -491.82049 -491.82049 9.5010208e-08 4.8863852e-08 2.1822603e-07 1.7940739e-08 -491.82049 0 Loop time of 27.8501 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 = -491.820219289 -491.820493758 -491.820493758 Force two-norm initial, final = 0.948157 1.79902e-10 Force max component initial, final = 0.678193 1.72622e-10 Final line search alpha, max atom move = 1 1.72622e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.547 | 25.547 | 25.547 | 0.0 | 91.73 Neigh | 0.31836 | 0.31836 | 0.31836 | 0.0 | 1.14 Comm | 0.60811 | 0.60811 | 0.60811 | 0.0 | 2.18 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.022324 | 0.022324 | 0.022324 | 0.0 | 0.08 Other | | 1.354 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004337 -491.79103 -491.79103 63.417354 -944.34535 850.14284 284.45457 -491.79103 0 1004400 -491.79148 -491.79148 3.1124528 -0.7719206 7.7944863 2.3147926 -491.79148 0 1004500 -491.79148 -491.79148 -1.5455386 -3.3423994 -1.5196856 0.22546934 -491.79148 0 1004600 -491.79148 -491.79148 0.81567671 -0.71792465 1.6014485 1.5635063 -491.79148 0 1004700 -491.79148 -491.79148 -0.015033151 -0.0010213882 -0.023476232 -0.020601832 -491.79148 0 1004800 -491.79148 -491.79148 0.00060474012 0.0034456004 0.0019853295 -0.0036167096 -491.79148 0 1004900 -491.79148 -491.79148 -0.00052921632 -0.00010803894 -0.0010716729 -0.00040793713 -491.79148 0 1005000 -491.79148 -491.79148 1.8776977e-05 3.1198018e-05 9.7750043e-07 2.4155411e-05 -491.79148 0 1005100 -491.79148 -491.79148 7.5311372e-08 1.1645915e-07 -2.5891188e-08 1.3536615e-07 -491.79148 0 1005200 -491.79148 -491.79148 1.5134597e-08 2.9167172e-08 2.1888778e-08 -5.6521601e-09 -491.79148 0 1005237 -491.79148 -491.79148 1.9630702e-08 9.1949576e-09 -8.857409e-09 5.8554559e-08 -491.79148 0 Loop time of 30.4737 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 = -491.791026164 -491.791482507 -491.791482507 Force two-norm initial, final = 1.0335 5.14867e-11 Force max component initial, final = 0.747263 4.63324e-11 Final line search alpha, max atom move = 1 4.63324e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.939 | 27.939 | 27.939 | 0.0 | 91.68 Neigh | 0.44124 | 0.44124 | 0.44124 | 0.0 | 1.45 Comm | 0.60241 | 0.60241 | 0.60241 | 0.0 | 1.98 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.01846 | 0.01846 | 0.01846 | 0.0 | 0.06 Other | | 1.472 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 36 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 : 1005237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005237 -491.73579 -491.73579 120.99267 -979.45676 809.22845 533.20631 -491.73579 0 1005300 -491.73666 -491.73666 -5.3335541 1.9184833 -29.454879 11.535733 -491.73666 0 1005400 -491.73667 -491.73667 -0.14857717 -0.33280354 0.22490879 -0.33783676 -491.73667 0 1005500 -491.73667 -491.73667 -0.18990402 -0.16903442 -0.33688823 -0.063789414 -491.73667 0 1005600 -491.73667 -491.73667 0.045553947 -0.13396309 -0.26656609 0.53719102 -491.73667 0 1005700 -491.73667 -491.73667 -0.0039769925 -0.0084564062 0.011753762 -0.015228333 -491.73667 0 1005800 -491.73667 -491.73667 0.00063386681 -0.0042300113 -0.0054706232 0.011602235 -491.73667 0 1005900 -491.73667 -491.73667 0.00067079238 0.0024910076 -0.000443042 -3.5588435e-05 -491.73667 0 1006000 -491.73667 -491.73667 2.4770106e-06 -1.9811219e-06 -1.6311752e-06 1.1043329e-05 -491.73667 0 1006100 -491.73667 -491.73667 1.0594198e-08 4.0275767e-08 9.9397163e-10 -9.4871456e-09 -491.73667 0 1006108 -491.73667 -491.73667 7.5671366e-09 4.5813687e-09 9.4949832e-09 8.6250578e-09 -491.73667 0 Loop time of 29.5363 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 = -491.735790254 -491.736673362 -491.736673362 Force two-norm initial, final = 1.10005 1.67249e-11 Force max component initial, final = 0.775074 7.51178e-12 Final line search alpha, max atom move = 1 7.51178e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.859 | 26.859 | 26.859 | 0.0 | 90.94 Neigh | 0.52117 | 0.52117 | 0.52117 | 0.0 | 1.76 Comm | 0.66778 | 0.66778 | 0.66778 | 0.0 | 2.26 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 0.01 Other | | 1.486 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006108 -491.66663 -491.66663 151.78389 -954.59949 733.34345 676.60771 -491.66663 0 1006200 -491.66782 -491.66782 2.3379203 4.8605696 6.6510476 -4.4978563 -491.66782 0 1006300 -491.66782 -491.66782 -0.50962013 1.3011384 -1.3962763 -1.4337225 -491.66782 0 1006400 -491.66783 -491.66783 0.37717234 0.42593556 0.3313644 0.37421708 -491.66783 0 1006456 -491.66783 -491.66783 0.0092840134 0.050792481 -0.060617256 0.037676815 -491.66783 0 Loop time of 12.2541 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.66662892 -491.667825158 -491.667825158 Force two-norm initial, final = 1.1079 6.99326e-05 Force max component initial, final = 0.755454 4.79622e-05 Final line search alpha, max atom move = 1 4.79622e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.642 | 10.642 | 10.642 | 0.0 | 86.84 Neigh | 0.48242 | 0.48242 | 0.48242 | 0.0 | 3.94 Comm | 0.28508 | 0.28508 | 0.28508 | 0.0 | 2.33 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.01 Other | | 0.8437 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006456 -491.59468 -491.59468 157.72322 -858.90692 631.27598 700.80061 -491.59468 0 1006500 -491.59587 -491.59587 -7.5563415 -4.7072738 -33.260905 15.299155 -491.59587 0 1006600 -491.5959 -491.5959 -1.1309617 -1.6999822 -0.39257695 -1.300326 -491.5959 0 1006700 -491.5959 -491.5959 -0.11850202 0.1136686 -0.65928479 0.19011012 -491.5959 0 1006800 -491.5959 -491.5959 -0.047371118 -0.1233615 0.020543486 -0.039295344 -491.5959 0 1006900 -491.5959 -491.5959 -4.7425102e-05 -3.0129974e-05 -5.3490336e-05 -5.8654995e-05 -491.5959 0 1007000 -491.5959 -491.5959 3.1754811e-07 2.0129399e-07 4.5306204e-07 2.9828832e-07 -491.5959 0 1007087 -491.5959 -491.5959 4.5965507e-09 5.2996739e-09 4.8421695e-10 8.0057614e-09 -491.5959 0 Loop time of 21.4861 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.594684717 -491.595899662 -491.595899662 Force two-norm initial, final = 1.02738 8.84781e-12 Force max component initial, final = 0.679781 6.33557e-12 Final line search alpha, max atom move = 1 6.33557e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.569 | 19.569 | 19.569 | 0.0 | 91.08 Neigh | 0.4954 | 0.4954 | 0.4954 | 0.0 | 2.31 Comm | 0.48134 | 0.48134 | 0.48134 | 0.0 | 2.24 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.01 Other | | 0.9387 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 1007087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007087 -491.5291 -491.5291 143.87201 -720.72244 507.53699 644.80149 -491.5291 0 1007100 -491.52994 -491.52994 -32.17961 33.445298 -45.337854 -84.646273 -491.52994 0 1007200 -491.53008 -491.53008 -1.2781475 -1.4928827 0.39487657 -2.7364364 -491.53008 0 1007300 -491.53008 -491.53008 0.14952421 -0.0029475517 0.43886249 0.012657688 -491.53008 0 1007400 -491.53008 -491.53008 -0.0021486564 -0.0066270148 -0.010996043 0.011177089 -491.53008 0 1007500 -491.53008 -491.53008 0.0001412486 0.00014979264 0.00015880255 0.00011515061 -491.53008 0 1007587 -491.53008 -491.53008 -9.4054323e-09 3.909639e-08 -3.97569e-08 -2.7555786e-08 -491.53008 0 Loop time of 17.2452 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.529096811 -491.530081381 -491.530081381 Force two-norm initial, final = 0.881758 1.3019e-10 Force max component initial, final = 0.570465 3.14653e-11 Final line search alpha, max atom move = 1 3.14653e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.399 | 15.399 | 15.399 | 0.0 | 89.29 Neigh | 0.66735 | 0.66735 | 0.66735 | 0.0 | 3.87 Comm | 0.34079 | 0.34079 | 0.34079 | 0.0 | 1.98 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.01 Other | | 0.8369 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007587 -491.47689 -491.47689 113.84224 -544.26208 373.40182 512.38697 -491.47689 0 1007600 -491.4774 -491.4774 24.131257 70.366986 -49.947399 51.974183 -491.4774 0 1007700 -491.4775 -491.4775 -0.39235319 0.076994793 1.1970042 -2.4510586 -491.4775 0 1007800 -491.4775 -491.4775 -0.21637878 -0.20385988 1.1261708 -1.5714473 -491.4775 0 1007900 -491.4775 -491.4775 1.0663261 1.1283981 1.3818733 0.68870691 -491.4775 0 1008000 -491.4775 -491.4775 0.090611476 0.22182754 -0.57596851 0.6259754 -491.4775 0 1008100 -491.4775 -491.4775 0.03975178 0.022380056 0.045508488 0.051366797 -491.4775 0 1008200 -491.4775 -491.4775 -0.0099410396 -0.011234213 -0.010276953 -0.0083119534 -491.4775 0 1008300 -491.4775 -491.4775 -1.6127356e-05 0.00064068096 0.00053945779 -0.0012285208 -491.4775 0 1008341 -491.4775 -491.4775 1.4979176e-06 -5.664768e-05 -6.0192537e-05 0.00012133397 -491.4775 0 Loop time of 25.5007 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.476887097 -491.477502822 -491.477502822 Force two-norm initial, final = 0.675823 1.23713e-07 Force max component initial, final = 0.430828 9.60397e-08 Final line search alpha, max atom move = 1 9.60397e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.308 | 23.308 | 23.308 | 0.0 | 91.40 Neigh | 0.50432 | 0.50432 | 0.50432 | 0.0 | 1.98 Comm | 0.40704 | 0.40704 | 0.40704 | 0.0 | 1.60 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 0.01 Other | | 1.279 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008341 -491.44291 -491.44291 76.23288 -343.14358 232.92793 338.91429 -491.44291 0 1008400 -491.44317 -491.44317 21.719211 23.541826 22.937529 18.678276 -491.44317 0 1008500 -491.44317 -491.44317 -0.5424335 -1.834491 0.52407821 -0.31688771 -491.44317 0 1008600 -491.44317 -491.44317 0.009675375 0.11545118 -0.14845693 0.062031879 -491.44317 0 1008700 -491.44317 -491.44317 7.6025039e-05 -0.00076882384 0.0021763036 -0.0011794046 -491.44317 0 1008800 -491.44317 -491.44317 8.7468663e-09 4.4181862e-08 -4.7749745e-08 2.9808482e-08 -491.44317 0 1008900 -491.44317 -491.44317 -1.9465365e-10 1.0093816e-08 -3.4657572e-09 -7.2120202e-09 -491.44317 0 1008947 -491.44317 -491.44317 6.3945629e-09 1.9568412e-08 8.7922803e-10 -1.2639511e-09 -491.44317 0 Loop time of 20.4524 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.442905932 -491.44317108 -491.44317108 Force two-norm initial, final = 0.433685 1.65912e-11 Force max component initial, final = 0.271644 1.54935e-11 Final line search alpha, max atom move = 1 1.54935e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.609 | 18.609 | 18.609 | 0.0 | 90.99 Neigh | 0.52522 | 0.52522 | 0.52522 | 0.0 | 2.57 Comm | 0.30486 | 0.30486 | 0.30486 | 0.0 | 1.49 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.04211 | 0.04211 | 0.04211 | 0.0 | 0.21 Other | | 0.9707 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008947 -491.43002 -491.43002 26.824874 -127.724 84.077874 124.12075 -491.43002 0 1009000 -491.43006 -491.43006 13.549684 15.886429 -2.8303652 27.592989 -491.43006 0 1009100 -491.43006 -491.43006 -2.1241893 -1.1221774 -1.0449214 -4.2054692 -491.43006 0 1009200 -491.43006 -491.43006 0.079620446 0.037721862 -0.14522227 0.34636175 -491.43006 0 1009300 -491.43006 -491.43006 0.015608194 -0.23090202 0.34380929 -0.066082685 -491.43006 0 1009400 -491.43006 -491.43006 -0.00018368229 -0.00046615834 0.00023182903 -0.00031671754 -491.43006 0 1009500 -491.43006 -491.43006 -4.9940029e-07 -5.0784607e-07 -4.7714012e-07 -5.1321469e-07 -491.43006 0 1009600 -491.43006 -491.43006 -6.6134227e-09 -3.6627742e-09 -2.1692699e-09 -1.4008224e-08 -491.43006 0 1009646 -491.43006 -491.43006 7.1776257e-09 -6.1866325e-09 -3.7897173e-10 2.8098481e-08 -491.43006 0 Loop time of 23.3419 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 = -491.430015981 -491.430060519 -491.430060519 Force two-norm initial, final = 0.160412 2.40402e-11 Force max component initial, final = 0.101115 2.22444e-11 Final line search alpha, max atom move = 1 2.22444e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.508 | 21.508 | 21.508 | 0.0 | 92.14 Neigh | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.71 Comm | 0.50879 | 0.50879 | 0.50879 | 0.0 | 2.18 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.018048 | 0.018048 | 0.018048 | 0.0 | 0.08 Other | | 1.142 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009646 -491.43921 -491.43921 -16.73945 92.949369 -59.42659 -83.74113 -491.43921 0 1009700 -491.43924 -491.43924 2.5033005 0.78686352 1.9745618 4.7484762 -491.43924 0 1009800 -491.43924 -491.43924 0.19984594 -0.66320876 1.9616184 -0.6988718 -491.43924 0 1009900 -491.43924 -491.43924 -0.0078353427 -0.071966137 0.079345569 -0.030885461 -491.43924 0 1009931 -491.43924 -491.43924 0.00047886251 0.056707642 -0.039189712 -0.016081342 -491.43924 0 Loop time of 9.62609 on 1 procs for 285 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 = -491.439212256 -491.439238345 -491.439238345 Force two-norm initial, final = 0.113432 6.05994e-05 Force max component initial, final = 0.0735863 4.48925e-05 Final line search alpha, max atom move = 1 4.48925e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6959 | 8.6959 | 8.6959 | 0.0 | 90.34 Neigh | 0.22292 | 0.22292 | 0.22292 | 0.0 | 2.32 Comm | 0.1829 | 0.1829 | 0.1829 | 0.0 | 1.90 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.01 Other | | 0.5236 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 1009931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009931 -491.46974 -491.46974 -66.163037 305.42524 -205.43539 -298.47897 -491.46974 0 1010000 -491.46995 -491.46995 -1.7702076 -1.4505482 -1.1965748 -2.6634999 -491.46995 0 1010100 -491.46995 -491.46995 0.097403838 -0.0012489542 0.2569418 0.036518673 -491.46995 0 1010200 -491.46995 -491.46995 -0.045119286 -0.032436934 -0.17684512 0.073924191 -491.46995 0 1010300 -491.46995 -491.46995 -5.7990462e-05 0.0064541135 -0.0062636641 -0.00036442078 -491.46995 0 1010400 -491.46995 -491.46995 -3.7623531e-08 -1.5379731e-07 1.0267354e-07 -6.1746818e-08 -491.46995 0 1010500 -491.46995 -491.46995 -1.9098287e-08 -9.5406545e-09 -2.7941661e-08 -1.9812546e-08 -491.46995 0 1010598 -491.46995 -491.46995 4.8636687e-09 6.0629441e-09 1.0527422e-08 -1.9993604e-09 -491.46995 0 Loop time of 22.4175 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 = -491.469740155 -491.469952109 -491.469952109 Force two-norm initial, final = 0.383841 1.02425e-11 Force max component initial, final = 0.241797 8.33453e-12 Final line search alpha, max atom move = 1 8.33453e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.511 | 20.511 | 20.511 | 0.0 | 91.50 Neigh | 0.35584 | 0.35584 | 0.35584 | 0.0 | 1.59 Comm | 0.28132 | 0.28132 | 0.28132 | 0.0 | 1.25 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.01 Other | | 1.267 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010598 -491.51903 -491.51903 -101.73784 508.31577 -342.62852 -470.90079 -491.51903 0 1010600 -491.51913 -491.51913 -90.461206 -135.03188 -74.280007 -62.071731 -491.51913 0 1010700 -491.51957 -491.51957 0.98803779 -6.6612857 0.85720788 8.7681912 -491.51957 0 1010800 -491.51957 -491.51957 -0.34904542 -0.27437175 0.14174358 -0.9145081 -491.51957 0 1010900 -491.51957 -491.51957 -0.089534629 -0.33395947 0.046615461 0.018740124 -491.51957 0 1010950 -491.51957 -491.51957 0.024144596 -0.044573967 0.13528451 -0.018276752 -491.51957 0 Loop time of 12.3192 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.519034083 -491.519572632 -491.519572632 Force two-norm initial, final = 0.625285 0.000129728 Force max component initial, final = 0.402405 0.000107103 Final line search alpha, max atom move = 1 0.000107103 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.041 | 11.041 | 11.041 | 0.0 | 89.63 Neigh | 0.53511 | 0.53511 | 0.53511 | 0.0 | 4.34 Comm | 0.26025 | 0.26025 | 0.26025 | 0.0 | 2.11 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.01 Other | | 0.4814 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010950 -491.58254 -491.58254 -132.89063 680.94331 -472.03291 -607.58228 -491.58254 0 1011000 -491.58341 -491.58341 -0.62089262 32.475745 -27.660685 -6.6777374 -491.58341 0 1011100 -491.58345 -491.58345 -1.0260405 -5.2119969 5.0062083 -2.8723328 -491.58345 0 1011200 -491.58345 -491.58345 1.1215051 0.88927666 2.3802205 0.095018103 -491.58345 0 1011300 -491.58345 -491.58345 -0.16339111 -0.41785726 0.77827577 -0.85059183 -491.58345 0 1011394 -491.58345 -491.58345 0.013047642 -0.10267443 0.14250932 -0.00069195708 -491.58345 0 Loop time of 15.3742 on 1 procs for 444 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.582544011 -491.583448127 -491.583448127 Force two-norm initial, final = 0.829751 0.000154197 Force max component initial, final = 0.539032 0.00011282 Final line search alpha, max atom move = 1 0.00011282 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.562 | 13.562 | 13.562 | 0.0 | 88.21 Neigh | 0.71896 | 0.71896 | 0.71896 | 0.0 | 4.68 Comm | 0.31136 | 0.31136 | 0.31136 | 0.0 | 2.03 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.01 Other | | 0.7808 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011394 -491.65365 -491.65365 -145.73065 824.29235 -591.00075 -670.48356 -491.65365 0 1011400 -491.65444 -491.65444 -69.50159 22.635442 -35.708769 -195.43144 -491.65444 0 1011500 -491.6548 -491.6548 -1.0438886 -0.69693259 -0.52292104 -1.9118121 -491.6548 0 1011600 -491.6548 -491.6548 1.0172898 1.5115333 2.1317803 -0.5914442 -491.6548 0 1011700 -491.6548 -491.6548 0.052657889 -0.0084816016 0.086246096 0.080209174 -491.6548 0 1011800 -491.6548 -491.6548 0.00068173838 0.0047047015 0.007929639 -0.010589125 -491.6548 0 1011900 -491.6548 -491.6548 -0.00014812306 -0.00012989039 -0.00013655499 -0.00017792378 -491.6548 0 1012000 -491.6548 -491.6548 -5.3308064e-06 -4.749077e-06 -3.4966298e-05 2.3722955e-05 -491.6548 0 1012100 -491.6548 -491.6548 -1.2682104e-08 -1.1106217e-08 -6.5543941e-09 -2.0385702e-08 -491.6548 0 1012142 -491.6548 -491.6548 -7.3541175e-09 -1.5487454e-08 1.3541629e-09 -7.9290619e-09 -491.6548 0 Loop time of 25.1918 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.653647849 -491.654801457 -491.654801457 Force two-norm initial, final = 0.979586 2.00412e-11 Force max component initial, final = 0.652456 1.2254e-11 Final line search alpha, max atom move = 1 1.2254e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.976 | 22.976 | 22.976 | 0.0 | 91.21 Neigh | 0.57036 | 0.57036 | 0.57036 | 0.0 | 2.26 Comm | 0.42224 | 0.42224 | 0.42224 | 0.0 | 1.68 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0017362 | 0.0017362 | 0.0017362 | 0.0 | 0.01 Other | | 1.221 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012142 -491.72357 -491.72357 -146.05987 922.93407 -696.42817 -664.68553 -491.72357 0 1012200 -491.72472 -491.72472 -1.4985819 1.4469978 3.0222097 -8.9649532 -491.72472 0 1012300 -491.72475 -491.72475 -2.9531665 -2.4710364 -2.1943156 -4.1941474 -491.72475 0 1012400 -491.72475 -491.72475 0.23723479 0.25941125 0.22227552 0.23001762 -491.72475 0 1012500 -491.72475 -491.72475 -0.0021579791 -0.57590096 0.38401174 0.18541527 -491.72475 0 1012600 -491.72475 -491.72475 -0.00017627659 -0.0039093916 5.8865058e-05 0.0033216968 -491.72475 0 1012700 -491.72475 -491.72475 -9.3966027e-05 1.6813832e-05 -0.000277938 -2.0773912e-05 -491.72475 0 1012800 -491.72475 -491.72475 -1.2159016e-06 1.5320382e-06 2.5597212e-06 -7.7394643e-06 -491.72475 0 1012900 -491.72475 -491.72475 6.0375947e-08 -6.2674801e-08 -3.0769092e-07 5.5149356e-07 -491.72475 0 1013000 -491.72475 -491.72475 -7.0849365e-10 -1.3992605e-08 -1.2341041e-08 2.4208165e-08 -491.72475 0 1013021 -491.72475 -491.72475 8.951246e-09 3.2233848e-10 -4.9512257e-09 3.1482625e-08 -491.72475 0 Loop time of 29.6995 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.723569434 -491.724753719 -491.724753719 Force two-norm initial, final = 1.07065 2.615e-11 Force max component initial, final = 0.730472 2.49199e-11 Final line search alpha, max atom move = 1 2.49199e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.884 | 26.884 | 26.884 | 0.0 | 90.52 Neigh | 0.72933 | 0.72933 | 0.72933 | 0.0 | 2.46 Comm | 0.51134 | 0.51134 | 0.51134 | 0.0 | 1.72 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.08 Other | | 1.552 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013021 -491.78166 -491.78166 -119.68642 962.92122 -778.22561 -543.75488 -491.78166 0 1013100 -491.78257 -491.78257 -3.0034786 -2.3360268 -1.2277308 -5.4466782 -491.78257 0 1013200 -491.78258 -491.78258 1.2249128 1.1298484 0.96099755 1.5838925 -491.78258 0 1013300 -491.78258 -491.78258 -0.35889126 -1.8613059 -0.89695843 1.6815905 -491.78258 0 1013400 -491.78258 -491.78258 0.00011344348 -0.0029366237 -0.0026778667 0.0059548209 -491.78258 0 1013500 -491.78258 -491.78258 1.224117e-05 -2.2794354e-06 2.8009124e-06 3.6202033e-05 -491.78258 0 1013600 -491.78258 -491.78258 1.5611323e-08 2.0743078e-08 7.0876301e-08 -4.4785409e-08 -491.78258 0 1013685 -491.78258 -491.78258 1.2473683e-08 2.1215198e-08 7.2878202e-09 8.9180306e-09 -491.78258 0 Loop time of 22.7421 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.781659517 -491.782579803 -491.782579803 Force two-norm initial, final = 1.08046 2.37394e-11 Force max component initial, final = 0.762058 1.6782e-11 Final line search alpha, max atom move = 1 1.6782e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.62 | 20.62 | 20.62 | 0.0 | 90.67 Neigh | 0.62828 | 0.62828 | 0.62828 | 0.0 | 2.76 Comm | 0.29795 | 0.29795 | 0.29795 | 0.0 | 1.31 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.01 Other | | 1.194 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1013685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013685 -491.81605 -491.81605 -71.455935 943.9291 -832.1953 -326.10161 -491.81605 0 1013700 -491.81651 -491.81651 23.765295 8.3561512 39.008502 23.931233 -491.81651 0 1013800 -491.81656 -491.81656 0.48704378 7.916166 0.29430243 -6.7493371 -491.81656 0 1013900 -491.81656 -491.81656 0.22948824 -0.10006957 -0.30653929 1.0950736 -491.81656 0 1014000 -491.81656 -491.81656 -0.087239488 -0.13564649 0.099835848 -0.22590782 -491.81656 0 1014100 -491.81656 -491.81656 0.0019349022 -0.0046594732 -0.0079463173 0.018410497 -491.81656 0 1014200 -491.81656 -491.81656 -0.00048508595 -0.00078245466 -0.00010048254 -0.00057232063 -491.81656 0 1014221 -491.81656 -491.81656 -0.00016392603 -0.0015122349 0.0021111196 -0.0010906628 -491.81656 0 Loop time of 18.1644 on 1 procs for 536 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 = -491.816046975 -491.816557869 -491.816557869 Force two-norm initial, final = 1.03267 2.24049e-06 Force max component initial, final = 0.746977 1.67114e-06 Final line search alpha, max atom move = 1 1.67114e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.771 | 16.771 | 16.771 | 0.0 | 92.33 Neigh | 0.27771 | 0.27771 | 0.27771 | 0.0 | 1.53 Comm | 0.30081 | 0.30081 | 0.30081 | 0.0 | 1.66 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.01 Other | | 0.8137 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014221 -491.81527 -491.81527 2.4945928 849.18836 -855.51005 13.805474 -491.81527 0 1014300 -491.81554 -491.81554 -0.71709466 -1.8068312 -0.59655972 0.25210692 -491.81554 0 1014400 -491.81554 -491.81554 -0.83130181 -1.5882624 0.13983003 -1.0454731 -491.81554 0 1014500 -491.81554 -491.81554 -1.0826043 -1.9420669 -0.71402564 -0.59172033 -491.81554 0 1014600 -491.81554 -491.81554 0.21725334 0.052998955 0.28982868 0.30893237 -491.81554 0 1014700 -491.81554 -491.81554 0.032354916 0.035549739 0.022535368 0.03897964 -491.81554 0 1014800 -491.81554 -491.81554 0.00019907117 0.00036630382 0.0011276277 -0.00089671805 -491.81554 0 1014900 -491.81554 -491.81554 1.5865497e-05 -8.7952176e-06 3.4827404e-05 2.1564304e-05 -491.81554 0 1015000 -491.81554 -491.81554 -2.7301316e-07 4.1147144e-07 -1.6635535e-07 -1.0641556e-06 -491.81554 0 1015013 -491.81554 -491.81554 -6.2658332e-09 -1.2124786e-08 -9.4254642e-10 -5.7301673e-09 -491.81554 0 Loop time of 26.2248 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 = -491.815272138 -491.815538258 -491.815538258 Force two-norm initial, final = 0.954397 2.31809e-11 Force max component initial, final = 0.67698 9.59119e-12 Final line search alpha, max atom move = 1 9.59119e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.286 | 24.286 | 24.286 | 0.0 | 92.61 Neigh | 0.11344 | 0.11344 | 0.11344 | 0.0 | 0.43 Comm | 0.48304 | 0.48304 | 0.48304 | 0.0 | 1.84 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.08 Other | | 1.319 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015013 -491.77026 -491.77026 93.592504 689.33582 -838.45875 429.90044 -491.77026 0 1015100 -491.77089 -491.77089 1.9566361 -3.6940141 3.8488684 5.715054 -491.77089 0 1015200 -491.77089 -491.77089 -1.7029745 0.0035884672 -6.9509216 1.8384098 -491.77089 0 1015300 -491.77089 -491.77089 -0.14724286 0.25354852 -0.22415441 -0.47112271 -491.77089 0 1015400 -491.77089 -491.77089 0.051030919 -0.2084169 0.21172779 0.14978187 -491.77089 0 1015500 -491.77089 -491.77089 0.00077016811 0.00011528658 0.0041051855 -0.0019099678 -491.77089 0 1015600 -491.77089 -491.77089 -2.4381742e-05 0.00053170881 2.9724478e-05 -0.00063457851 -491.77089 0 1015700 -491.77089 -491.77089 -9.7272229e-06 -1.8848416e-05 3.5718085e-06 -1.3905061e-05 -491.77089 0 1015800 -491.77089 -491.77089 7.4732371e-08 8.3249933e-08 3.5481526e-08 1.0546566e-07 -491.77089 0 1015873 -491.77089 -491.77089 -7.0640458e-08 -2.4772962e-08 -1.8628595e-07 -8.6246032e-10 -491.77089 0 Loop time of 29.1969 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.770257929 -491.770891503 -491.770891503 Force two-norm initial, final = 0.931999 1.50691e-10 Force max component initial, final = 0.663488 1.47469e-10 Final line search alpha, max atom move = 1 1.47469e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.403 | 26.403 | 26.403 | 0.0 | 90.43 Neigh | 0.67767 | 0.67767 | 0.67767 | 0.0 | 2.32 Comm | 0.59665 | 0.59665 | 0.59665 | 0.0 | 2.04 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.038802 | 0.038802 | 0.038802 | 0.0 | 0.13 Other | | 1.481 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015873 -491.67657 -491.67657 197.0907 477.44159 -788.24827 902.07878 -491.67657 0 1015900 -491.67834 -491.67834 -67.939972 -47.190102 -63.925933 -92.703882 -491.67834 0 1016000 -491.67851 -491.67851 6.3342374 -10.945367 18.91087 11.037209 -491.67851 0 1016100 -491.67852 -491.67852 5.1438011 2.7974707 9.2791504 3.3547823 -491.67852 0 1016200 -491.67852 -491.67852 -0.0071612127 -0.95451558 0.82643899 0.10659295 -491.67852 0 1016300 -491.67852 -491.67852 -0.0022026831 -5.5810258e-05 -0.0038008355 -0.0027514036 -491.67852 0 1016400 -491.67852 -491.67852 -8.5731964e-05 0.00073591028 -0.00082928363 -0.00016382253 -491.67852 0 1016500 -491.67852 -491.67852 -1.0625637e-06 -8.6666468e-07 -1.3380004e-06 -9.8302618e-07 -491.67852 0 1016600 -491.67852 -491.67852 -3.0764722e-08 4.2193667e-08 -1.6240163e-07 2.7913794e-08 -491.67852 0 1016700 -491.67852 -491.67852 8.1935695e-09 5.7924766e-09 9.4546409e-09 9.333591e-09 -491.67852 0 1016733 -491.67852 -491.67852 7.8747999e-09 9.7372071e-09 -4.5752099e-09 1.8462403e-08 -491.67852 0 Loop time of 29.2346 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.676570738 -491.678518191 -491.678518191 Force two-norm initial, final = 1.05059 1.82524e-11 Force max component initial, final = 0.713867 1.46085e-11 Final line search alpha, max atom move = 1 1.46085e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.738 | 26.738 | 26.738 | 0.0 | 91.46 Neigh | 0.64234 | 0.64234 | 0.64234 | 0.0 | 2.20 Comm | 0.52429 | 0.52429 | 0.52429 | 0.0 | 1.79 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.01 Other | | 1.328 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016733 -491.53582 -491.53582 296.03515 226.56612 -714.49326 1376.0326 -491.53582 0 1016800 -491.53991 -491.53991 10.352571 -41.531806 44.822507 27.76701 -491.53991 0 1016900 -491.53997 -491.53997 6.0492386 8.2987262 3.3892024 6.4597871 -491.53997 0 1017000 -491.53998 -491.53998 -1.4270992 -0.89819517 -1.6319819 -1.7511206 -491.53998 0 1017100 -491.53998 -491.53998 0.0084657295 0.034083729 0.0046385254 -0.013325066 -491.53998 0 1017200 -491.53998 -491.53998 -0.00078320546 0.00033328696 -0.00080379292 -0.0018791104 -491.53998 0 1017209 -491.53998 -491.53998 -0.0017003011 -0.0020182432 -0.0018272489 -0.0012554113 -491.53998 0 Loop time of 16.5238 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.535821768 -491.539976108 -491.539976108 Force two-norm initial, final = 1.29611 2.43423e-06 Force max component initial, final = 1.08905 1.59752e-06 Final line search alpha, max atom move = 1 1.59752e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.689 | 14.689 | 14.689 | 0.0 | 88.90 Neigh | 0.80842 | 0.80842 | 0.80842 | 0.0 | 4.89 Comm | 0.36959 | 0.36959 | 0.36959 | 0.0 | 2.24 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.01 Other | | 0.6553 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017209 -491.35536 -491.35536 382.08841 -33.933288 -620.49073 1800.6892 -491.35536 0 1017300 -491.3621 -491.3621 -10.902602 -18.724893 -5.778575 -8.204339 -491.3621 0 1017400 -491.36214 -491.36214 0.70938606 0.80289319 1.7168403 -0.39157532 -491.36214 0 1017500 -491.36214 -491.36214 -0.1082366 -0.51266113 0.8374383 -0.64948697 -491.36214 0 1017600 -491.36214 -491.36214 0.0095501769 0.019437468 0.018083213 -0.00887015 -491.36214 0 1017700 -491.36214 -491.36214 -0.00015523781 -0.00018676016 -8.4353728e-05 -0.00019459955 -491.36214 0 1017794 -491.36214 -491.36214 -1.9102046e-07 3.032008e-07 -2.7855481e-07 -5.9770738e-07 -491.36214 0 Loop time of 20.204 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.355359326 -491.362140292 -491.362140292 Force two-norm initial, final = 1.58517 8.44177e-10 Force max component initial, final = 1.42538 4.73021e-10 Final line search alpha, max atom move = 1 4.73021e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.986 | 17.986 | 17.986 | 0.0 | 89.02 Neigh | 0.81506 | 0.81506 | 0.81506 | 0.0 | 4.03 Comm | 0.39856 | 0.39856 | 0.39856 | 0.0 | 1.97 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.017662 | 0.017662 | 0.017662 | 0.0 | 0.09 Other | | 0.9868 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017794 -491.14646 -491.14646 452.23853 -265.40476 -519.94722 2142.0676 -491.14646 0 1017800 -491.15252 -491.15252 100.52874 257.04767 132.62181 -88.083261 -491.15252 0 1017900 -491.15561 -491.15561 3.5382455 9.8504562 -16.817584 17.581865 -491.15561 0 1018000 -491.15564 -491.15564 -0.91960679 -4.3421552 1.4045457 0.17878909 -491.15564 0 1018100 -491.15564 -491.15564 0.94171011 -1.580777 0.57363306 3.8322742 -491.15564 0 1018200 -491.15564 -491.15564 -0.012870692 0.020287973 0.0019377359 -0.060837787 -491.15564 0 1018300 -491.15564 -491.15564 -0.0010900552 -0.0014468462 -0.0022436808 0.00042036126 -491.15564 0 1018400 -491.15564 -491.15564 -0.00063968938 -0.0024944967 -0.00033183626 0.00090726486 -491.15564 0 1018500 -491.15564 -491.15564 4.0503255e-06 4.1427339e-06 4.16621e-06 3.8420325e-06 -491.15564 0 1018600 -491.15564 -491.15564 2.1393365e-07 7.9350556e-08 4.1403091e-07 1.4841948e-07 -491.15564 0 1018671 -491.15564 -491.15564 1.726478e-08 -7.2194727e-09 4.4960112e-08 1.4053702e-08 -491.15564 0 Loop time of 30.0852 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.146457157 -491.155638501 -491.155638501 Force two-norm initial, final = 1.8493 3.97963e-11 Force max component initial, final = 1.69598 3.56099e-11 Final line search alpha, max atom move = 1 3.56099e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.65 | 26.65 | 26.65 | 0.0 | 88.58 Neigh | 1.2355 | 1.2355 | 1.2355 | 0.0 | 4.11 Comm | 0.64813 | 0.64813 | 0.64813 | 0.0 | 2.15 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0019884 | 0.0019884 | 0.0019884 | 0.0 | 0.01 Other | | 1.549 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018671 -490.92195 -490.92195 492.62417 -459.22288 -423.97612 2361.0715 -490.92195 0 1018700 -490.93189 -490.93189 2.0761439 19.076739 -73.715444 60.867136 -490.93189 0 1018800 -490.93266 -490.93266 28.230408 30.316422 53.141119 1.2336814 -490.93266 0 1018900 -490.93269 -490.93269 0.42777712 1.0099757 -1.0707887 1.3441444 -490.93269 0 1019000 -490.93269 -490.93269 -0.45404491 -3.761204 -1.2814189 3.6804882 -490.93269 0 1019100 -490.93269 -490.93269 -0.27811117 0.2273222 -0.48421651 -0.57743919 -490.93269 0 1019200 -490.93269 -490.93269 0.10236491 0.042683267 0.24488961 0.019521849 -490.93269 0 1019300 -490.93269 -490.93269 -0.011817981 -0.01459742 -0.018094414 -0.0027621096 -490.93269 0 1019400 -490.93269 -490.93269 -0.00053563281 -0.010624895 0.00961491 -0.00059691326 -490.93269 0 1019463 -490.93269 -490.93269 2.8371202e-05 6.3477241e-05 3.2437516e-06 1.8392613e-05 -490.93269 0 Loop time of 27.0432 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.921951818 -490.932693712 -490.932693712 Force two-norm initial, final = 2.03314 5.35132e-08 Force max component initial, final = 1.86987 5.02973e-08 Final line search alpha, max atom move = 1 5.02973e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.993 | 23.993 | 23.993 | 0.0 | 88.72 Neigh | 1.0237 | 1.0237 | 1.0237 | 0.0 | 3.79 Comm | 0.67763 | 0.67763 | 0.67763 | 0.0 | 2.51 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0181 | 0.0181 | 0.0181 | 0.0 | 0.07 Other | | 1.33 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019463 -490.694 -490.694 507.02527 -594.14843 -336.71117 2451.9354 -490.694 0 1019500 -490.70456 -490.70456 -20.558189 -140.02525 -16.315228 94.665917 -490.70456 0 1019600 -490.70522 -490.70522 6.8425719 9.3683633 8.3850698 2.7742827 -490.70522 0 1019700 -490.70523 -490.70523 1.6546066 4.4596725 -0.33598559 0.84013296 -490.70523 0 1019800 -490.70523 -490.70523 2.0159931 3.5265174 2.2186819 0.30277997 -490.70523 0 1019900 -490.70523 -490.70523 -0.027300188 -0.015414376 -8.379891e-05 -0.066402388 -490.70523 0 1020000 -490.70523 -490.70523 -0.0018371846 -0.015403608 0.012564713 -0.0026726588 -490.70523 0 1020100 -490.70523 -490.70523 0.00014802001 0.00019184478 0.00033678598 -8.4570743e-05 -490.70523 0 1020200 -490.70523 -490.70523 -1.6575635e-06 8.2154363e-06 7.1116885e-06 -2.0299815e-05 -490.70523 0 1020242 -490.70523 -490.70523 -1.2217674e-08 -3.2948224e-07 2.325424e-07 6.0286824e-08 -490.70523 0 Loop time of 26.61 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.693996688 -490.705226534 -490.705226534 Force two-norm initial, final = 2.11671 5.01246e-10 Force max component initial, final = 1.94242 2.61163e-10 Final line search alpha, max atom move = 1 2.61163e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.048 | 24.048 | 24.048 | 0.0 | 90.37 Neigh | 0.93399 | 0.93399 | 0.93399 | 0.0 | 3.51 Comm | 0.41064 | 0.41064 | 0.41064 | 0.0 | 1.54 Output | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.08 Modify | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 0.01 Other | | 1.195 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020242 -490.47296 -490.47296 497.38142 -671.57496 -264.05459 2427.7738 -490.47296 0 1020300 -490.48341 -490.48341 -26.146242 -60.421164 -80.057499 62.039936 -490.48341 0 1020400 -490.48362 -490.48362 6.3179715 3.0311875 -1.2401462 17.162873 -490.48362 0 1020500 -490.48365 -490.48365 0.53655351 -7.6465729 3.140259 6.1159745 -490.48365 0 1020600 -490.48365 -490.48365 -0.97737147 -0.57754012 -1.4652457 -0.88932861 -490.48365 0 1020700 -490.48365 -490.48365 0.0023169376 0.056337087 -0.035469125 -0.01391715 -490.48365 0 1020800 -490.48365 -490.48365 -0.0031926788 -0.0045484035 -0.0021731637 -0.0028564693 -490.48365 0 1020900 -490.48365 -490.48365 7.6403224e-06 1.4424733e-06 9.7833515e-06 1.1695142e-05 -490.48365 0 1021000 -490.48365 -490.48365 4.2742884e-07 3.6729906e-06 -1.9188078e-06 -4.7189622e-07 -490.48365 0 1021050 -490.48365 -490.48365 -9.1613616e-09 1.7189546e-08 2.634219e-08 -7.1015821e-08 -490.48365 0 Loop time of 28.2035 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.472958411 -490.48365271 -490.48365271 Force two-norm initial, final = 2.10389 6.74795e-11 Force max component initial, final = 1.92391 5.62659e-11 Final line search alpha, max atom move = 1 5.62659e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.69 | 24.69 | 24.69 | 0.0 | 87.54 Neigh | 1.5253 | 1.5253 | 1.5253 | 0.0 | 5.41 Comm | 0.5792 | 0.5792 | 0.5792 | 0.0 | 2.05 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.0018926 | 0.0018926 | 0.0018926 | 0.0 | 0.01 Other | | 1.407 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 129 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021050 -490.51072 -490.51072 -59.409467 2.6597908 108.63818 -289.52637 -490.51072 0 1021100 -490.51086 -490.51086 -2.2622617 -15.595193 -1.2951573 10.103565 -490.51086 0 1021200 -490.51087 -490.51087 -0.68352249 -0.65456217 -1.8102752 0.41426986 -490.51087 0 1021300 -490.51087 -490.51087 -0.81396528 0.58636728 -1.4535544 -1.5747087 -490.51087 0 1021400 -490.51087 -490.51087 -0.19366524 0.11639627 0.10628466 -0.80367666 -490.51087 0 1021500 -490.51087 -490.51087 -0.022140106 0.039131058 -0.069376546 -0.036174829 -490.51087 0 1021600 -490.51087 -490.51087 -7.1882488e-05 -8.2331743e-05 -0.00017245112 3.9135394e-05 -490.51087 0 1021700 -490.51087 -490.51087 -9.3070367e-07 2.3917621e-06 -5.3955056e-06 2.1163254e-07 -490.51087 0 1021772 -490.51087 -490.51087 -8.5329448e-09 -4.8456696e-08 -2.0773202e-08 4.3631063e-08 -490.51087 0 Loop time of 24.243 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 = energy tolerance Energy initial, next-to-last, final = -490.510716929 -490.510874195 -490.510874195 Force two-norm initial, final = 0.256082 8.17464e-11 Force max component initial, final = 0.229513 3.84111e-11 Final line search alpha, max atom move = 1 3.84111e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.6 | 22.6 | 22.6 | 0.0 | 93.22 Neigh | 0.32108 | 0.32108 | 0.32108 | 0.0 | 1.32 Comm | 0.45565 | 0.45565 | 0.45565 | 0.0 | 1.88 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.001693 | 0.001693 | 0.001693 | 0.0 | 0.01 Other | | 0.864 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 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 : 1021772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021772 -490.29674 -490.29674 464.86825 -698.73599 -183.23827 2276.579 -490.29674 0 1021800 -490.30529 -490.30529 14.018131 -31.146892 99.974302 -26.773017 -490.30529 0 1021900 -490.30591 -490.30591 -16.907495 -27.323763 -14.383308 -9.0154129 -490.30591 0 1022000 -490.30592 -490.30592 2.5195285 4.2822643 -0.6159781 3.8922992 -490.30592 0 1022100 -490.30592 -490.30592 0.096209625 0.51026724 -0.12111358 -0.10052478 -490.30592 0 1022200 -490.30592 -490.30592 0.0041537978 0.0067204331 0.0027728287 0.0029681315 -490.30592 0 1022300 -490.30592 -490.30592 -9.9795407e-05 -8.5411735e-05 -0.00011105226 -0.00010292223 -490.30592 0 1022400 -490.30592 -490.30592 2.1313272e-06 1.1324957e-06 2.732536e-06 2.5289499e-06 -490.30592 0 1022500 -490.30592 -490.30592 1.1935864e-08 4.3057163e-07 -3.005828e-07 -9.4181239e-08 -490.30592 0 1022600 -490.30592 -490.30592 1.161145e-08 -1.0994076e-08 7.0210015e-08 -2.4381587e-08 -490.30592 0 1022700 -490.30592 -490.30592 1.7792363e-09 7.0346488e-10 6.1185727e-09 -1.4843287e-09 -490.30592 0 1022712 -490.30592 -490.30592 1.5437723e-09 -1.2592386e-09 1.1495495e-09 4.741006e-09 -490.30592 0 Loop time of 32.0526 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.296737398 -490.305921273 -490.305921273 Force two-norm initial, final = 1.98156 4.85894e-12 Force max component initial, final = 1.80461 3.7575e-12 Final line search alpha, max atom move = 1 3.7575e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.063 | 29.063 | 29.063 | 0.0 | 90.67 Neigh | 0.87297 | 0.87297 | 0.87297 | 0.0 | 2.72 Comm | 0.59531 | 0.59531 | 0.59531 | 0.0 | 1.86 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.022582 | 0.022582 | 0.022582 | 0.0 | 0.07 Other | | 1.498 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71114 ave 71114 max 71114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71114 Ave neighs/atom = 613.052 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022712 -490.11354 -490.11354 420.15972 -679.44123 -136.85882 2076.7792 -490.11354 0 1022800 -490.121 -490.121 -45.969918 -123.13804 -16.908153 2.1364347 -490.121 0 1022900 -490.12103 -490.12103 -8.6835231 0.81094907 -10.568322 -16.293196 -490.12103 0 1023000 -490.12103 -490.12103 -0.1571205 -0.11214933 -0.24727555 -0.11193661 -490.12103 0 1023100 -490.12103 -490.12103 -0.007351695 -0.055944313 0.0066073153 0.027281913 -490.12103 0 1023200 -490.12103 -490.12103 -1.3244174e-05 -0.0003887869 0.00019313576 0.00015591861 -490.12103 0 1023242 -490.12103 -490.12103 -6.7543447e-07 -9.8479584e-06 -8.023938e-06 1.5845593e-05 -490.12103 0 Loop time of 18.3227 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.113535355 -490.121029914 -490.121029914 Force two-norm initial, final = 1.81468 2.51037e-08 Force max component initial, final = 1.64675 1.25628e-08 Final line search alpha, max atom move = 1 1.25628e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.196 | 16.196 | 16.196 | 0.0 | 88.39 Neigh | 0.78365 | 0.78365 | 0.78365 | 0.0 | 4.28 Comm | 0.41991 | 0.41991 | 0.41991 | 0.0 | 2.29 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.01 Other | | 0.9215 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023242 -489.95541 -489.95541 366.2138 -615.17478 -98.573107 1812.3893 -489.95541 0 1023300 -489.96091 -489.96091 103.78639 89.052092 55.68989 166.6172 -489.96091 0 1023400 -489.96104 -489.96104 -0.56162308 -0.26879635 0.047483296 -1.4635562 -489.96104 0 1023500 -489.96104 -489.96104 -0.86752886 -0.73234126 -0.31653599 -1.5537093 -489.96104 0 1023600 -489.96104 -489.96104 -0.20055811 -0.90564602 0.28530118 0.018670515 -489.96104 0 1023700 -489.96104 -489.96104 0.001918937 0.0077810847 0.0045309077 -0.0065551813 -489.96104 0 1023800 -489.96104 -489.96104 0.00034380601 -0.0002766322 -0.00098553698 0.0022935872 -489.96104 0 1023900 -489.96104 -489.96104 5.1440551e-06 1.0338013e-05 6.5538522e-06 -1.4597001e-06 -489.96104 0 1024000 -489.96104 -489.96104 -9.0911182e-09 -2.1949813e-07 1.4990507e-07 4.2319701e-08 -489.96104 0 1024067 -489.96104 -489.96104 -2.5407496e-08 -5.1025683e-08 1.3857523e-08 -3.9054327e-08 -489.96104 0 Loop time of 28.3051 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 = -489.955411245 -489.961038013 -489.961038013 Force two-norm initial, final = 1.58739 5.59706e-11 Force max component initial, final = 1.43753 4.04897e-11 Final line search alpha, max atom move = 1 4.04897e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.849 | 25.849 | 25.849 | 0.0 | 91.32 Neigh | 0.65653 | 0.65653 | 0.65653 | 0.0 | 2.32 Comm | 0.4894 | 0.4894 | 0.4894 | 0.0 | 1.73 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0019565 | 0.0019565 | 0.0019565 | 0.0 | 0.01 Other | | 1.307 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024067 -489.82554 -489.82554 303.46514 -521.75026 -69.560943 1501.7066 -489.82554 0 1024100 -489.82913 -489.82913 3.3598324 30.973368 -23.339485 2.445614 -489.82913 0 1024200 -489.82936 -489.82936 -2.3378508 9.8139073 -9.6070034 -7.2204562 -489.82936 0 1024300 -489.82936 -489.82936 1.4640327 9.7349472 -3.3969012 -1.9459477 -489.82936 0 1024400 -489.82937 -489.82937 -3.1387396 -1.0692691 -4.2658185 -4.0811312 -489.82937 0 1024500 -489.82937 -489.82937 0.081349498 -0.21278087 0.22886041 0.22796896 -489.82937 0 1024600 -489.82937 -489.82937 0.0055774345 0.011281708 0.0061550826 -0.00070448756 -489.82937 0 1024700 -489.82937 -489.82937 0.00093593154 0.00075680135 0.00018776571 0.0018632276 -489.82937 0 1024800 -489.82937 -489.82937 -8.0496992e-06 2.8689408e-05 2.90659e-05 -8.1904406e-05 -489.82937 0 1024900 -489.82937 -489.82937 -2.6766791e-07 -2.6471014e-07 -2.1470509e-07 -3.2358849e-07 -489.82937 0 1024944 -489.82937 -489.82937 -3.27172e-10 -1.5791682e-08 4.243113e-09 1.0567053e-08 -489.82937 0 Loop time of 30.1405 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 = -489.825544468 -489.829367475 -489.829367475 Force two-norm initial, final = 1.31726 2.11572e-11 Force max component initial, final = 1.19142 1.25333e-11 Final line search alpha, max atom move = 1 1.25333e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.013 | 27.013 | 27.013 | 0.0 | 89.63 Neigh | 1.1119 | 1.1119 | 1.1119 | 0.0 | 3.69 Comm | 0.8226 | 0.8226 | 0.8226 | 0.0 | 2.73 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0019889 | 0.0019889 | 0.0019889 | 0.0 | 0.01 Other | | 1.19 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71002 ave 71002 max 71002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71002 Ave neighs/atom = 612.086 Neighbor list builds = 93 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024944 -489.72606 -489.72606 234.32174 -408.36411 -46.819865 1158.1492 -489.72606 0 1025000 -489.72825 -489.72825 -8.6344187 -35.898949 -1.5695718 11.565264 -489.72825 0 1025100 -489.72832 -489.72832 0.95649196 -8.9532029 7.4566322 4.3660466 -489.72832 0 1025200 -489.72832 -489.72832 -0.39814367 -0.37830425 1.1396743 -1.955801 -489.72832 0 1025300 -489.72832 -489.72832 1.1102508 1.5199292 0.29926343 1.5115599 -489.72832 0 1025400 -489.72832 -489.72832 0.0029013968 -0.053778178 0.028525011 0.033957357 -489.72832 0 1025500 -489.72832 -489.72832 0.00012094928 0.0011757912 -0.00010077604 -0.00071216729 -489.72832 0 1025600 -489.72832 -489.72832 1.4426022e-06 1.7225913e-05 -1.7686725e-05 4.7886188e-06 -489.72832 0 1025700 -489.72832 -489.72832 5.6540965e-07 5.699855e-07 9.2360774e-07 2.0263572e-07 -489.72832 0 1025800 -489.72832 -489.72832 2.5811449e-11 2.4784727e-08 3.8756104e-08 -6.3463397e-08 -489.72832 0 1025900 -489.72832 -489.72832 -3.1442525e-09 -1.5518706e-08 2.3137144e-09 3.7722344e-09 -489.72832 0 1025944 -489.72832 -489.72832 -1.2784105e-09 -2.222411e-09 -1.240083e-09 -3.7273751e-10 -489.72832 0 Loop time of 33.6569 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.726061037 -489.728322312 -489.728322312 Force two-norm initial, final = 1.01684 3.721e-12 Force max component initial, final = 0.919054 1.7641e-12 Final line search alpha, max atom move = 1 1.7641e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.939 | 30.939 | 30.939 | 0.0 | 91.93 Neigh | 0.51957 | 0.51957 | 0.51957 | 0.0 | 1.54 Comm | 0.69047 | 0.69047 | 0.69047 | 0.0 | 2.05 Output | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.00 Modify | 0.022656 | 0.022656 | 0.022656 | 0.0 | 0.07 Other | | 1.484 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025944 -489.65838 -489.65838 154.85389 -285.28595 -32.017445 781.86505 -489.65838 0 1026000 -489.6594 -489.6594 15.398997 -7.2781048 16.300703 37.174393 -489.6594 0 1026100 -489.65943 -489.65943 2.3771096 3.1738029 2.1428982 1.8146278 -489.65943 0 1026200 -489.65943 -489.65943 1.3314743 2.8327088 1.8303653 -0.66865121 -489.65943 0 1026300 -489.65944 -489.65944 0.25905015 1.9255597 -0.85697414 -0.2914351 -489.65944 0 1026400 -489.65944 -489.65944 -0.0034964761 -0.0066191305 0.016639286 -0.020509583 -489.65944 0 1026500 -489.65944 -489.65944 -0.00015115304 -0.0005666097 -0.00018099818 0.00029414874 -489.65944 0 1026600 -489.65944 -489.65944 -3.4136962e-05 -5.2236939e-05 -3.6631407e-05 -1.3542541e-05 -489.65944 0 1026700 -489.65944 -489.65944 -6.2771469e-07 -3.72912e-07 -9.0565849e-07 -6.0457357e-07 -489.65944 0 1026800 -489.65944 -489.65944 2.2781262e-08 -1.7057957e-08 4.3370201e-08 4.2031541e-08 -489.65944 0 1026807 -489.65944 -489.65944 -1.6537543e-08 -5.7615233e-09 -2.331067e-08 -2.0540435e-08 -489.65944 0 Loop time of 29.2447 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.658379978 -489.659435558 -489.659435558 Force two-norm initial, final = 0.689593 2.91472e-11 Force max component initial, final = 0.62056 1.85031e-11 Final line search alpha, max atom move = 1 1.85031e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.345 | 26.345 | 26.345 | 0.0 | 90.08 Neigh | 0.70285 | 0.70285 | 0.70285 | 0.0 | 2.40 Comm | 0.58803 | 0.58803 | 0.58803 | 0.0 | 2.01 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.00 Modify | 0.0224 | 0.0224 | 0.0224 | 0.0 | 0.08 Other | | 1.586 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 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 : 1026807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026807 -489.62329 -489.62329 84.311109 -145.34417 -14.39273 412.67022 -489.62329 0 1026900 -489.62359 -489.62359 -2.1802717 -1.7402888 -2.2792836 -2.5212428 -489.62359 0 1027000 -489.62359 -489.62359 0.43807972 -0.33246093 -0.50667213 2.1533722 -489.62359 0 1027100 -489.62359 -489.62359 0.0023355046 0.0024246811 0.0055007892 -0.00091895655 -489.62359 0 1027200 -489.62359 -489.62359 0.0037195869 0.0011023684 0.0057030587 0.0043533336 -489.62359 0 1027300 -489.62359 -489.62359 -1.3600211e-07 -3.2982178e-06 9.4633288e-07 1.9438786e-06 -489.62359 0 1027400 -489.62359 -489.62359 7.0041721e-09 -7.7266835e-09 8.1821798e-09 2.055702e-08 -489.62359 0 1027422 -489.62359 -489.62359 7.0982703e-09 -7.1608668e-10 9.1822528e-09 1.2828645e-08 -489.62359 0 Loop time of 20.6812 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.62328521 -489.623587261 -489.623587261 Force two-norm initial, final = 0.362771 1.55103e-11 Force max component initial, final = 0.327572 1.0183e-11 Final line search alpha, max atom move = 1 1.0183e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.029 | 19.029 | 19.029 | 0.0 | 92.01 Neigh | 0.28556 | 0.28556 | 0.28556 | 0.0 | 1.38 Comm | 0.42748 | 0.42748 | 0.42748 | 0.0 | 2.07 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.11 Other | | 0.9171 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 1027422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027422 -489.62118 -489.62118 6.9553687 -5.6969815 -2.2189454 28.782033 -489.62118 0 1027500 -489.6212 -489.6212 0.95548936 0.84678988 0.87835269 1.1413255 -489.6212 0 1027600 -489.6212 -489.6212 -0.074077694 -0.30526028 -0.20645049 0.28947769 -489.6212 0 1027700 -489.6212 -489.6212 -0.004275449 0.012112729 -0.018001107 -0.0069379691 -489.6212 0 1027800 -489.6212 -489.6212 0.00056385132 2.670639e-05 0.00025634657 0.001408501 -489.6212 0 1027900 -489.6212 -489.6212 -1.5224375e-06 -4.5676877e-06 -6.0577553e-06 6.0581306e-06 -489.6212 0 1028000 -489.6212 -489.6212 3.895424e-09 6.3631423e-09 3.3450637e-11 5.2896791e-09 -489.6212 0 1028047 -489.6212 -489.6212 -1.2750094e-08 -1.7497289e-08 -7.5759049e-09 -1.3177087e-08 -489.6212 0 Loop time of 20.8309 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 = -489.621175629 -489.621195882 -489.621195882 Force two-norm initial, final = 0.0357704 2.00861e-11 Force max component initial, final = 0.0228482 1.38901e-11 Final line search alpha, max atom move = 1 1.38901e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.195 | 19.195 | 19.195 | 0.0 | 92.14 Neigh | 0.15743 | 0.15743 | 0.15743 | 0.0 | 0.76 Comm | 0.56886 | 0.56886 | 0.56886 | 0.0 | 2.73 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.01 Other | | 0.9082 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 1028047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028047 -489.65206 -489.65206 -73.942551 125.81736 9.0670984 -356.71211 -489.65206 0 1028100 -489.65228 -489.65228 -6.646073 25.07209 -27.619782 -17.390527 -489.65228 0 1028200 -489.65229 -489.65229 -2.4989485 -1.049827 -4.195635 -2.2513834 -489.65229 0 1028300 -489.65229 -489.65229 -1.4132551 -2.8505641 0.86491247 -2.2541138 -489.65229 0 1028400 -489.65229 -489.65229 0.23506077 -0.52118447 1.517162 -0.29079522 -489.65229 0 1028500 -489.65229 -489.65229 0.031246275 0.23570119 0.22238898 -0.36435134 -489.65229 0 1028600 -489.65229 -489.65229 0.0028934865 -0.0025786578 0.016827247 -0.00556813 -489.65229 0 1028700 -489.65229 -489.65229 -0.00084659225 -0.00090866569 -0.0041510132 0.0025199021 -489.65229 0 Loop time of 21.9865 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 = -489.652057063 -489.652288353 -489.652288353 Force two-norm initial, final = 0.313552 4.78962e-06 Force max component initial, final = 0.283173 3.29511e-06 Final line search alpha, max atom move = 1 3.29511e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.16 | 20.16 | 20.16 | 0.0 | 91.69 Neigh | 0.33491 | 0.33491 | 0.33491 | 0.0 | 1.52 Comm | 0.52968 | 0.52968 | 0.52968 | 0.0 | 2.41 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.01 Other | | 0.9603 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 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 : 1028700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028700 -489.71561 -489.71561 -143.59643 260.77929 22.996551 -714.56513 -489.71561 0 1028800 -489.71651 -489.71651 -6.7158485 0.3857382 6.6286567 -27.16194 -489.71651 0 1028900 -489.71652 -489.71652 0.52371274 -0.013333088 0.21266869 1.3718026 -489.71652 0 1029000 -489.71652 -489.71652 -0.17608573 0.044312282 -0.42159121 -0.15097825 -489.71652 0 1029100 -489.71652 -489.71652 -0.01462203 -0.015826114 -0.011543209 -0.016496768 -489.71652 0 1029200 -489.71652 -489.71652 -6.9723169e-05 -0.00012953895 -0.00018690221 0.00010727165 -489.71652 0 1029300 -489.71652 -489.71652 -2.3182991e-06 2.1883751e-06 -6.8825257e-06 -2.2607468e-06 -489.71652 0 1029379 -489.71652 -489.71652 -5.890062e-08 -9.8646853e-08 -6.3673613e-10 -7.7418271e-08 -489.71652 0 Loop time of 23.3386 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 = -489.715614517 -489.716519052 -489.716519052 Force two-norm initial, final = 0.629779 1.04075e-10 Force max component initial, final = 0.567219 7.82915e-11 Final line search alpha, max atom move = 1 7.82915e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.103 | 21.103 | 21.103 | 0.0 | 90.42 Neigh | 0.74382 | 0.74382 | 0.74382 | 0.0 | 3.19 Comm | 0.34975 | 0.34975 | 0.34975 | 0.0 | 1.50 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.01 Other | | 1.14 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029379 -489.81104 -489.81104 -215.65571 380.68135 39.680032 -1067.3285 -489.81104 0 1029400 -489.81273 -489.81273 74.968795 123.51581 70.605378 30.785193 -489.81273 0 1029500 -489.81305 -489.81305 -1.5819135 -4.8143137 0.72750998 -0.65893671 -489.81305 0 1029600 -489.81305 -489.81305 1.0708723 -0.43980107 -0.63722986 4.2896478 -489.81305 0 1029700 -489.81305 -489.81305 -0.76283728 -1.3005525 -1.9656306 0.97767123 -489.81305 0 1029800 -489.81305 -489.81305 -0.0068284013 -0.024022206 0.0054752955 -0.0019382933 -489.81305 0 1029900 -489.81305 -489.81305 -1.8227413e-05 -0.0002447198 0.00049010271 -0.00030006515 -489.81305 0 1030000 -489.81305 -489.81305 5.2186588e-06 5.0110568e-06 6.7878364e-06 3.8570831e-06 -489.81305 0 1030100 -489.81305 -489.81305 -3.1002313e-08 -6.2367948e-08 -1.3028707e-08 -1.7610284e-08 -489.81305 0 1030200 -489.81305 -489.81305 -9.2663425e-09 -3.6282302e-09 -1.2623544e-08 -1.1547253e-08 -489.81305 0 1030256 -489.81305 -489.81305 -3.5059956e-09 7.0656203e-11 -5.3150622e-09 -5.2735809e-09 -489.81305 0 Loop time of 30.0109 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.811043487 -489.813051905 -489.813051905 Force two-norm initial, final = 0.937855 6.5728e-12 Force max component initial, final = 0.847147 4.2181e-12 Final line search alpha, max atom move = 1 4.2181e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.262 | 27.262 | 27.262 | 0.0 | 90.84 Neigh | 0.77508 | 0.77508 | 0.77508 | 0.0 | 2.58 Comm | 0.60005 | 0.60005 | 0.60005 | 0.0 | 2.00 Output | 0.020911 | 0.020911 | 0.020911 | 0.0 | 0.07 Modify | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 0.01 Other | | 1.35 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030256 -489.93703 -489.93703 -280.47915 483.46955 61.32514 -1386.2321 -489.93703 0 1030300 -489.9402 -489.9402 126.86923 157.80332 36.774251 186.03012 -489.9402 0 1030400 -489.94048 -489.94048 -12.118434 -16.738606 -5.0256186 -14.591077 -489.94048 0 1030500 -489.94048 -489.94048 1.8811108 1.1589375 -2.0033267 6.4877216 -489.94048 0 1030600 -489.94048 -489.94048 -0.42543277 -1.5472323 -0.93419022 1.2051242 -489.94048 0 1030700 -489.94048 -489.94048 0.0012671963 -0.0067004376 0.032868251 -0.022366225 -489.94048 0 1030800 -489.94048 -489.94048 0.0026635064 0.0016437896 0.014185614 -0.0078388841 -489.94048 0 1030900 -489.94048 -489.94048 0.00010056056 0.0004023171 -0.00037818863 0.00027755322 -489.94048 0 1031000 -489.94048 -489.94048 -3.3098176e-07 -3.5509445e-07 -2.6615577e-07 -3.7169505e-07 -489.94048 0 1031100 -489.94048 -489.94048 3.0973202e-08 1.6658226e-08 7.0964867e-08 5.2965123e-09 -489.94048 0 1031136 -489.94048 -489.94048 -9.4322603e-09 -3.5830047e-09 -1.5165222e-08 -9.5485539e-09 -489.94048 0 Loop time of 30.1723 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.937027198 -489.940480761 -489.940480761 Force two-norm initial, final = 1.21592 1.83021e-11 Force max component initial, final = 1.10008 1.20328e-11 Final line search alpha, max atom move = 1 1.20328e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.419 | 27.419 | 27.419 | 0.0 | 90.87 Neigh | 0.83877 | 0.83877 | 0.83877 | 0.0 | 2.78 Comm | 0.43361 | 0.43361 | 0.43361 | 0.0 | 1.44 Output | 0.020945 | 0.020945 | 0.020945 | 0.0 | 0.07 Modify | 0.0020697 | 0.0020697 | 0.0020697 | 0.0 | 0.01 Other | | 1.458 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 612.224 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031136 -490.09149 -490.09149 -338.34207 567.76226 87.769297 -1670.5578 -490.09149 0 1031200 -490.09635 -490.09635 -0.90665033 87.434128 -90.492945 0.3388663 -490.09635 0 1031300 -490.09661 -490.09661 8.4247587 17.451163 -3.4694089 11.292522 -490.09661 0 1031400 -490.09662 -490.09662 3.6380359 4.3228513 1.6557248 4.9355314 -490.09662 0 1031500 -490.09662 -490.09662 -0.076333748 -1.1412089 0.64431013 0.26789748 -490.09662 0 1031600 -490.09662 -490.09662 0.12857658 0.32522614 -0.0451647 0.10566831 -490.09662 0 1031700 -490.09662 -490.09662 0.12809463 0.22760122 0.033576684 0.12310597 -490.09662 0 1031800 -490.09662 -490.09662 0.01069625 0.0075442577 0.011474597 0.013069894 -490.09662 0 1031900 -490.09662 -490.09662 -5.2334891e-05 0.0010735976 -0.0011111051 -0.00011949714 -490.09662 0 1032000 -490.09662 -490.09662 4.0885844e-07 1.1033486e-07 7.9304269e-07 3.2319777e-07 -490.09662 0 1032100 -490.09662 -490.09662 2.5708372e-10 1.8499006e-11 6.3667613e-10 1.1607603e-10 -490.09662 0 1032114 -490.09662 -490.09662 3.5294781e-09 4.3560957e-09 4.3256291e-09 1.9067094e-09 -490.09662 0 Loop time of 33.925 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.091489998 -490.09661892 -490.09661892 Force two-norm initial, final = 1.46258 5.77115e-12 Force max component initial, final = 1.32543 3.45467e-12 Final line search alpha, max atom move = 1 3.45467e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.883 | 29.883 | 29.883 | 0.0 | 88.08 Neigh | 1.6605 | 1.6605 | 1.6605 | 0.0 | 4.89 Comm | 0.68178 | 0.68178 | 0.68178 | 0.0 | 2.01 Output | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.00 Modify | 0.0023384 | 0.0023384 | 0.0023384 | 0.0 | 0.01 Other | | 1.697 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 Neighbor list builds = 116 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032114 -490.27141 -490.27141 -389.44165 624.12035 121.51734 -1913.9626 -490.27141 0 1032200 -490.27813 -490.27813 -30.432951 20.514524 -58.803885 -53.009493 -490.27813 0 1032300 -490.27829 -490.27829 7.0059191 10.279286 4.0150306 6.7234402 -490.27829 0 1032400 -490.27829 -490.27829 1.9279946 1.62113 1.1246959 3.0381579 -490.27829 0 1032500 -490.27829 -490.27829 -0.13102015 -0.035153747 -0.10541468 -0.25249203 -490.27829 0 1032600 -490.27829 -490.27829 0.093477931 0.33665895 -0.031855914 -0.024369243 -490.27829 0 1032700 -490.27829 -490.27829 -0.041416156 -0.13190438 -0.018538854 0.026194767 -490.27829 0 1032800 -490.27829 -490.27829 -0.00073167809 -0.0015079107 -0.0071225351 0.0064354116 -490.27829 0 1032900 -490.27829 -490.27829 -1.9195767e-07 -1.8009054e-07 -1.7713818e-07 -2.186443e-07 -490.27829 0 1033000 -490.27829 -490.27829 1.2809458e-08 -2.4648541e-08 9.9096677e-09 5.3167248e-08 -490.27829 0 1033019 -490.27829 -490.27829 -4.8076804e-09 -4.8499035e-09 -3.9759087e-09 -5.597229e-09 -490.27829 0 Loop time of 31.2973 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.27141143 -490.27829 -490.27829 Force two-norm initial, final = 1.67058 8.48311e-12 Force max component initial, final = 1.51815 4.44031e-12 Final line search alpha, max atom move = 1 4.44031e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.189 | 28.189 | 28.189 | 0.0 | 90.07 Neigh | 0.97173 | 0.97173 | 0.97173 | 0.0 | 3.10 Comm | 0.78484 | 0.78484 | 0.78484 | 0.0 | 2.51 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0224 | 0.0224 | 0.0224 | 0.0 | 0.07 Other | | 1.329 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71098 ave 71098 max 71098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71098 Ave neighs/atom = 612.914 Neighbor list builds = 98 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 : 1033019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033019 -490.47239 -490.47239 -429.51282 642.18949 163.23736 -2093.9653 -490.47239 0 1033100 -490.48068 -490.48068 4.731824 41.371492 -41.063286 13.887266 -490.48068 0 1033200 -490.48086 -490.48086 -1.1991636 -2.5591118 -1.7390276 0.70064867 -490.48086 0 1033300 -490.48087 -490.48087 -0.00039398543 -0.025340266 0.00099207885 0.02316623 -490.48087 0 1033400 -490.48087 -490.48087 0.00041326112 0.00037203777 0.00059912018 0.00026862542 -490.48087 0 1033500 -490.48087 -490.48087 -4.2888788e-08 6.4065878e-07 -9.1326191e-07 1.4393677e-07 -490.48087 0 1033561 -490.48087 -490.48087 -5.9235787e-09 -5.5841495e-09 -6.4812784e-09 -5.7053081e-09 -490.48087 0 Loop time of 19.1142 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.472391817 -490.480866025 -490.480866025 Force two-norm initial, final = 1.82096 1.0958e-11 Force max component initial, final = 1.66045 5.13815e-12 Final line search alpha, max atom move = 1 5.13815e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.712 | 16.712 | 16.712 | 0.0 | 87.43 Neigh | 0.96638 | 0.96638 | 0.96638 | 0.0 | 5.06 Comm | 0.42372 | 0.42372 | 0.42372 | 0.0 | 2.22 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.042088 | 0.042088 | 0.042088 | 0.0 | 0.22 Other | | 0.9697 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 91 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 : 1033561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033561 -490.68835 -490.68835 -453.71202 624.15136 214.98904 -2200.2765 -490.68835 0 1033600 -490.69747 -490.69747 -31.520149 15.760605 -40.536758 -69.784293 -490.69747 0 1033700 -490.69798 -490.69798 -47.947943 -42.723355 -33.710937 -67.409536 -490.69798 0 1033800 -490.698 -490.698 0.053828082 -0.72414413 0.32944811 0.55618026 -490.698 0 1033900 -490.698 -490.698 -0.18980242 -0.092473272 -0.27887238 -0.19806162 -490.698 0 1034000 -490.698 -490.698 0.036170997 0.037048471 0.034947001 0.03651752 -490.698 0 1034100 -490.698 -490.698 0.00049907082 0.0027383333 0.0010890424 -0.0023301633 -490.698 0 1034200 -490.698 -490.698 0.00011750707 0.00010249168 8.5699681e-05 0.00016432985 -490.698 0 1034300 -490.698 -490.698 -0.00010346541 -0.00010255636 -0.00010523301 -0.00010260686 -490.698 0 1034326 -490.698 -490.698 -7.9746337e-09 4.5874066e-07 -3.1432465e-07 -1.6833991e-07 -490.698 0 Loop time of 26.6332 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.6883505 -490.697996609 -490.697996609 Force two-norm initial, final = 1.9066 9.70021e-10 Force max component initial, final = 1.7442 3.63446e-10 Final line search alpha, max atom move = 1 3.63446e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.901 | 23.901 | 23.901 | 0.0 | 89.74 Neigh | 1.0544 | 1.0544 | 1.0544 | 0.0 | 3.96 Comm | 0.63975 | 0.63975 | 0.63975 | 0.0 | 2.40 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.038392 | 0.038392 | 0.038392 | 0.0 | 0.14 Other | | 0.9995 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034326 -490.91113 -490.91113 -458.8312 565.91167 280.07093 -2222.4762 -490.91113 0 1034400 -490.92107 -490.92107 40.707088 49.937149 13.421399 58.762715 -490.92107 0 1034500 -490.92126 -490.92126 6.9819657 7.5751792 6.3129187 7.0577993 -490.92126 0 1034600 -490.92127 -490.92127 1.6801415 1.907928 -0.051881225 3.1843777 -490.92127 0 1034700 -490.92127 -490.92127 -0.024229761 -0.4526758 0.13062498 0.24936154 -490.92127 0 1034800 -490.92127 -490.92127 0.06595304 0.044984907 0.10527506 0.047599155 -490.92127 0 1034900 -490.92127 -490.92127 0.0079357951 0.010635527 0.002967315 0.010204544 -490.92127 0 1035000 -490.92127 -490.92127 0.016724716 0.021948326 0.016654556 0.011571268 -490.92127 0 1035100 -490.92127 -490.92127 -4.8106518e-06 -4.7296748e-06 -4.9119061e-06 -4.7903747e-06 -490.92127 0 1035200 -490.92127 -490.92127 2.5588766e-09 -2.0095803e-08 -6.0032831e-08 8.7805264e-08 -490.92127 0 1035249 -490.92127 -490.92127 -7.0172963e-09 -6.7836499e-09 -4.821621e-08 3.3947971e-08 -490.92127 0 Loop time of 31.7105 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.911129547 -490.921267403 -490.921267403 Force two-norm initial, final = 1.91953 4.72402e-11 Force max component initial, final = 1.76123 3.81981e-11 Final line search alpha, max atom move = 1 3.81981e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.795 | 28.795 | 28.795 | 0.0 | 90.81 Neigh | 0.88904 | 0.88904 | 0.88904 | 0.0 | 2.80 Comm | 0.75658 | 0.75658 | 0.75658 | 0.0 | 2.39 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.042969 | 0.042969 | 0.042969 | 0.0 | 0.14 Other | | 1.226 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035249 -491.13057 -491.13057 -446.27574 449.81756 357.98012 -2146.6249 -491.13057 0 1035300 -491.13989 -491.13989 54.325972 32.66809 91.970875 38.338951 -491.13989 0 1035400 -491.14029 -491.14029 -1.1268652 -2.3182277 1.446894 -2.5092619 -491.14029 0 1035500 -491.1403 -491.1403 -0.38119688 1.6016175 -2.552744 -0.19246414 -491.1403 0 1035600 -491.1403 -491.1403 -0.21674854 -0.1076529 -0.082589812 -0.4600029 -491.1403 0 1035700 -491.1403 -491.1403 -0.015381675 -0.14999277 0.17219877 -0.068351029 -491.1403 0 1035800 -491.1403 -491.1403 0.064417584 0.0097229547 -0.096724828 0.28025463 -491.1403 0 1035900 -491.1403 -491.1403 0.0076892663 -0.0015052331 0.0066552525 0.01791778 -491.1403 0 1036000 -491.1403 -491.1403 -0.00083006621 -0.0010877893 -0.00059233635 -0.00081007292 -491.1403 0 1036100 -491.1403 -491.1403 -1.4458257e-07 4.4587789e-08 -3.0679137e-07 -1.7154413e-07 -491.1403 0 1036113 -491.1403 -491.1403 1.1505022e-07 1.4247292e-07 1.6723851e-07 3.5439241e-08 -491.1403 0 Loop time of 29.7082 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.130567163 -491.140299336 -491.140299336 Force two-norm initial, final = 1.84817 3.95504e-10 Force max component initial, final = 1.70058 1.32446e-10 Final line search alpha, max atom move = 1 1.32446e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.512 | 26.512 | 26.512 | 0.0 | 89.24 Neigh | 1.0077 | 1.0077 | 1.0077 | 0.0 | 3.39 Comm | 0.47149 | 0.47149 | 0.47149 | 0.0 | 1.59 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.0019763 | 0.0019763 | 0.0019763 | 0.0 | 0.01 Other | | 1.714 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036113 -491.33485 -491.33485 -409.83904 275.77723 447.20656 -1952.5009 -491.33485 0 1036200 -491.34311 -491.34311 -68.680638 -139.99409 -9.4792012 -56.568618 -491.34311 0 1036300 -491.34319 -491.34319 -1.9529988 0.15971165 -1.0014496 -5.0172585 -491.34319 0 1036400 -491.34319 -491.34319 -0.28950219 -0.35473383 -5.5874816 5.0737088 -491.34319 0 1036500 -491.34319 -491.34319 -0.025699162 0.0033720344 -0.063697589 -0.01677193 -491.34319 0 1036600 -491.34319 -491.34319 0.015000191 0.0051076457 0.029782971 0.010109955 -491.34319 0 1036646 -491.34319 -491.34319 8.9176861e-06 0.00052079789 -0.00052118253 2.71377e-05 -491.34319 0 Loop time of 18.9516 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.334845928 -491.343194713 -491.343194713 Force two-norm initial, final = 1.68349 6.01542e-07 Force max component initial, final = 1.54633 4.12621e-07 Final line search alpha, max atom move = 1 4.12621e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.452 | 16.452 | 16.452 | 0.0 | 86.81 Neigh | 1.192 | 1.192 | 1.192 | 0.0 | 6.29 Comm | 0.52155 | 0.52155 | 0.52155 | 0.0 | 2.75 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.01 Other | | 0.7846 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036646 -491.51147 -491.51147 -351.98897 64.757006 540.62506 -1661.349 -491.51147 0 1036700 -491.5174 -491.5174 14.492176 -12.560928 28.09562 27.941837 -491.5174 0 1036800 -491.51767 -491.51767 -0.29075163 -0.02105703 1.6192721 -2.47047 -491.51767 0 1036900 -491.51767 -491.51767 -0.12411709 -0.7021466 -0.16245264 0.49224796 -491.51767 0 1037000 -491.51767 -491.51767 -0.086868545 -0.10321814 -0.0857249 -0.071662596 -491.51767 0 1037100 -491.51767 -491.51767 -0.0014833355 -0.0035714639 -0.0027208757 0.0018423332 -491.51767 0 1037166 -491.51767 -491.51767 4.1417534e-05 5.9849513e-05 3.6548141e-05 2.7854948e-05 -491.51767 0 Loop time of 18.2567 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.511473907 -491.517671888 -491.517671888 Force two-norm initial, final = 1.4546 1.51188e-07 Force max component initial, final = 1.31539 4.73726e-08 Final line search alpha, max atom move = 1 4.73726e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.067 | 16.067 | 16.067 | 0.0 | 88.01 Neigh | 0.93522 | 0.93522 | 0.93522 | 0.0 | 5.12 Comm | 0.47623 | 0.47623 | 0.47623 | 0.0 | 2.61 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.01 Other | | 0.7769 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037166 -491.64923 -491.64923 -279.10278 -181.45977 633.87366 -1289.7222 -491.64923 0 1037200 -491.6526 -491.6526 23.047889 -45.478766 88.083163 26.53927 -491.6526 0 1037300 -491.65302 -491.65302 -40.28811 -74.265954 -30.069075 -16.5293 -491.65302 0 1037400 -491.65304 -491.65304 2.8950206 0.63352174 -3.5168769 11.568417 -491.65304 0 1037500 -491.65304 -491.65304 -0.67435774 -2.862843 2.5982991 -1.7585293 -491.65304 0 1037600 -491.65304 -491.65304 -0.038468775 -0.055901372 -0.04310508 -0.016399874 -491.65304 0 1037700 -491.65304 -491.65304 0.0039873366 0.0018740684 0.0040094601 0.0060784811 -491.65304 0 1037706 -491.65304 -491.65304 0.0034398243 0.011692202 -0.02290241 0.02152968 -491.65304 0 Loop time of 19.244 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.649229327 -491.653036891 -491.653036891 Force two-norm initial, final = 1.19833 2.74576e-05 Force max component initial, final = 1.02093 1.81225e-05 Final line search alpha, max atom move = 1 1.81225e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.494 | 16.494 | 16.494 | 0.0 | 85.71 Neigh | 1.2907 | 1.2907 | 1.2907 | 0.0 | 6.71 Comm | 0.41268 | 0.41268 | 0.41268 | 0.0 | 2.14 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.01 Other | | 1.045 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 100 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037706 -491.74051 -491.74051 -185.56158 -427.82092 718.28684 -847.15067 -491.74051 0 1037800 -491.74224 -491.74224 19.71735 24.449809 19.188193 15.514049 -491.74224 0 1037900 -491.74227 -491.74227 -0.095375022 -0.014743089 0.23057894 -0.50196092 -491.74227 0 1038000 -491.74227 -491.74227 -0.24281647 -0.40364704 0.26716936 -0.59197172 -491.74227 0 1038100 -491.74227 -491.74227 -0.0021112813 -0.003086813 -0.0064192298 0.0031721989 -491.74227 0 1038200 -491.74227 -491.74227 6.6098723e-07 1.0009143e-06 5.2479014e-07 4.5725726e-07 -491.74227 0 1038300 -491.74227 -491.74227 1.3482515e-08 6.9410078e-09 2.8924939e-08 4.5815993e-09 -491.74227 0 1038400 -491.74227 -491.74227 9.8668606e-09 -1.164858e-08 1.9260997e-08 2.1988165e-08 -491.74227 0 1038431 -491.74227 -491.74227 -1.1992078e-09 -1.5834151e-09 -1.3675779e-09 -6.4663033e-10 -491.74227 0 Loop time of 24.7663 on 1 procs for 725 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 = -491.740512646 -491.742270355 -491.742270355 Force two-norm initial, final = 0.970135 2.99553e-12 Force max component initial, final = 0.670487 1.25327e-12 Final line search alpha, max atom move = 1 1.25327e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.249 | 22.249 | 22.249 | 0.0 | 89.84 Neigh | 0.85991 | 0.85991 | 0.85991 | 0.0 | 3.47 Comm | 0.50218 | 0.50218 | 0.50218 | 0.0 | 2.03 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 0.01 Other | | 1.153 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 71 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 : 1038431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038431 -491.78313 -491.78313 -92.795461 -662.31318 781.36822 -397.44143 -491.78313 0 1038500 -491.78367 -491.78367 21.101766 42.742107 -9.2472666 29.810457 -491.78367 0 1038600 -491.78368 -491.78368 1.9527365 6.7356171 -3.4000113 2.5226038 -491.78368 0 1038700 -491.78368 -491.78368 0.094671961 -0.13367779 0.18956293 0.22813075 -491.78368 0 1038800 -491.78368 -491.78368 0.0016527611 0.0005379737 0.0022455343 0.0021747752 -491.78368 0 1038830 -491.78368 -491.78368 -0.0038453315 -0.0028626038 -0.0034680324 -0.0052053582 -491.78368 0 Loop time of 13.5736 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.783127024 -491.783679994 -491.783679994 Force two-norm initial, final = 0.876666 8.19432e-06 Force max component initial, final = 0.618358 4.11964e-06 Final line search alpha, max atom move = 1 4.11964e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.298 | 12.298 | 12.298 | 0.0 | 90.61 Neigh | 0.36317 | 0.36317 | 0.36317 | 0.0 | 2.68 Comm | 0.30702 | 0.30702 | 0.30702 | 0.0 | 2.26 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.01 Other | | 0.6039 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038830 -491.78102 -491.78102 9.6744354 -823.27286 818.00661 34.289563 -491.78102 0 1038900 -491.78127 -491.78127 -5.5251186 -4.3839732 -8.1558004 -4.0355823 -491.78127 0 1039000 -491.78127 -491.78127 2.5168622 2.1164815 1.8220298 3.6120752 -491.78127 0 1039100 -491.78127 -491.78127 -0.023665141 -0.21469928 0.080888291 0.062815562 -491.78127 0 1039200 -491.78127 -491.78127 -0.0044897219 -0.0016218756 -0.010018887 -0.0018284033 -491.78127 0 1039300 -491.78127 -491.78127 -0.0010223241 -0.00093993161 -0.00086682887 -0.0012602118 -491.78127 0 1039400 -491.78127 -491.78127 -2.7522477e-08 7.6753047e-07 -5.6080244e-07 -2.8929546e-07 -491.78127 0 1039500 -491.78127 -491.78127 1.2817682e-08 2.3109464e-08 -1.9922313e-09 1.7335812e-08 -491.78127 0 1039513 -491.78127 -491.78127 2.3573371e-08 -9.18207e-09 5.1176795e-08 2.8725387e-08 -491.78127 0 Loop time of 23.0842 on 1 procs for 683 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 = -491.781020959 -491.781272029 -491.781272029 Force two-norm initial, final = 0.919333 4.74317e-11 Force max component initial, final = 0.651487 4.04847e-11 Final line search alpha, max atom move = 1 4.04847e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.222 | 21.222 | 21.222 | 0.0 | 91.93 Neigh | 0.12069 | 0.12069 | 0.12069 | 0.0 | 0.52 Comm | 0.58722 | 0.58722 | 0.58722 | 0.0 | 2.54 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.01 Other | | 1.152 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 1039513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039513 -491.74302 -491.74302 77.398328 -938.7019 806.38496 364.51192 -491.74302 0 1039600 -491.74358 -491.74358 -10.173979 -29.932474 3.6603241 -4.2497885 -491.74358 0 1039700 -491.74358 -491.74358 -0.2601456 -2.4450635 -0.79910643 2.4637332 -491.74358 0 1039800 -491.74358 -491.74358 0.29254325 -0.073042998 -0.38151578 1.3321885 -491.74358 0 1039900 -491.74358 -491.74358 -0.84802732 -0.72579826 -0.74202175 -1.0762619 -491.74358 0 1040000 -491.74358 -491.74358 -0.0022651062 -0.0058225383 -0.045111721 0.04413894 -491.74358 0 1040100 -491.74358 -491.74358 0.00043048272 0.00094134616 0.0001490451 0.00020105689 -491.74358 0 1040200 -491.74358 -491.74358 -7.591258e-05 -6.7803762e-05 -7.3866766e-05 -8.6067213e-05 -491.74358 0 1040300 -491.74358 -491.74358 -1.07433e-08 -4.781105e-08 3.4026732e-08 -1.8445581e-08 -491.74358 0 1040375 -491.74358 -491.74358 -2.0387794e-09 -3.7220894e-09 -1.0116296e-09 -1.3826192e-09 -491.74358 0 Loop time of 29.4411 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.743022475 -491.743582185 -491.743582185 Force two-norm initial, final = 1.02605 5.19475e-12 Force max component initial, final = 0.742834 2.9467e-12 Final line search alpha, max atom move = 1 2.9467e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.866 | 26.866 | 26.866 | 0.0 | 91.25 Neigh | 0.55305 | 0.55305 | 0.55305 | 0.0 | 1.88 Comm | 0.57504 | 0.57504 | 0.57504 | 0.0 | 1.95 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.042945 | 0.042945 | 0.042945 | 0.0 | 0.15 Other | | 1.404 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 1040375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040375 -491.68072 -491.68072 137.65429 -968.73119 769.17244 612.52164 -491.68072 0 1040400 -491.68168 -491.68168 56.143665 43.012064 23.878115 101.54082 -491.68168 0 1040500 -491.68176 -491.68176 -0.21068463 2.3618142 -1.1635248 -1.8303433 -491.68176 0 1040600 -491.68177 -491.68177 0.12873692 0.20726319 -0.30277313 0.4817207 -491.68177 0 1040700 -491.68177 -491.68177 0.035388264 0.078577255 0.072119507 -0.044531968 -491.68177 0 1040800 -491.68177 -491.68177 0.0029189205 0.0071523237 -0.0015394618 0.0031438996 -491.68177 0 1040900 -491.68177 -491.68177 6.994681e-07 2.8854266e-06 1.5914333e-06 -2.3784556e-06 -491.68177 0 1041000 -491.68177 -491.68177 1.7254574e-07 2.7005459e-07 7.7982795e-08 1.6959984e-07 -491.68177 0 1041100 -491.68177 -491.68177 -2.0959537e-09 -6.5541883e-10 3.3267591e-08 -3.8900034e-08 -491.68177 0 1041200 -491.68177 -491.68177 -5.3907817e-09 -7.3338091e-09 -1.0918873e-08 2.0803376e-09 -491.68177 0 1041225 -491.68177 -491.68177 -6.3279719e-10 -1.8422541e-09 1.4071293e-09 -1.4632667e-09 -491.68177 0 Loop time of 28.8528 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.680721066 -491.681765788 -491.681765788 Force two-norm initial, final = 1.10474 3.41024e-12 Force max component initial, final = 0.76663 1.45859e-12 Final line search alpha, max atom move = 1 1.45859e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.563 | 26.563 | 26.563 | 0.0 | 92.06 Neigh | 0.48797 | 0.48797 | 0.48797 | 0.0 | 1.69 Comm | 0.63375 | 0.63375 | 0.63375 | 0.0 | 2.20 Output | 0.020919 | 0.020919 | 0.020919 | 0.0 | 0.07 Modify | 0.0019393 | 0.0019393 | 0.0019393 | 0.0 | 0.01 Other | | 1.145 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 1041225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041225 -491.60624 -491.60624 159.19774 -939.13314 692.67846 724.04791 -491.60624 0 1041300 -491.60757 -491.60757 -5.9128216 -2.7461504 -7.2711071 -7.7212074 -491.60757 0 1041400 -491.60758 -491.60758 -0.35160538 0.69425792 1.1061606 -2.8552347 -491.60758 0 1041500 -491.60758 -491.60758 -0.052621013 0.17053092 0.068300744 -0.3966947 -491.60758 0 1041600 -491.60758 -491.60758 -0.003840059 -0.0039324738 -0.0043079754 -0.0032797277 -491.60758 0 1041700 -491.60758 -491.60758 5.072672e-05 3.9353579e-05 3.9173366e-05 7.3653214e-05 -491.60758 0 1041800 -491.60758 -491.60758 8.5622847e-08 1.75679e-08 1.4169056e-07 9.7610084e-08 -491.60758 0 1041879 -491.60758 -491.60758 1.7749967e-07 1.5116545e-07 4.0698637e-07 -2.5652821e-08 -491.60758 0 Loop time of 22.262 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 = -491.606242937 -491.607577841 -491.607577841 Force two-norm initial, final = 1.10463 3.53564e-10 Force max component initial, final = 0.743262 3.22048e-10 Final line search alpha, max atom move = 1 3.22048e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.493 | 20.493 | 20.493 | 0.0 | 92.06 Neigh | 0.48783 | 0.48783 | 0.48783 | 0.0 | 2.19 Comm | 0.36396 | 0.36396 | 0.36396 | 0.0 | 1.63 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 0.01 Other | | 0.9151 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 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 : 1041879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041879 -491.53049 -491.53049 166.01432 -843.18621 595.48278 745.74639 -491.53049 0 1041900 -491.53167 -491.53167 -25.879307 -51.31377 -102.22243 75.898274 -491.53167 0 1042000 -491.53182 -491.53182 -4.9370504 -0.043642497 -17.241302 2.4737935 -491.53182 0 1042100 -491.53182 -491.53182 0.19805719 -0.92007334 0.21377937 1.3004655 -491.53182 0 1042200 -491.53182 -491.53182 0.063501378 -0.11220216 -0.25919864 0.56190494 -491.53182 0 1042300 -491.53182 -491.53182 0.2480558 0.27231776 0.30022076 0.17162887 -491.53182 0 1042400 -491.53182 -491.53182 -0.066116011 0.035604473 -0.12925257 -0.10469993 -491.53182 0 1042500 -491.53182 -491.53182 0.01355409 0.015461415 0.014188186 0.01101267 -491.53182 0 1042600 -491.53182 -491.53182 0.0099399633 -0.0072590293 0.0517111 -0.014632181 -491.53182 0 1042700 -491.53182 -491.53182 -0.00031600118 0.00016754722 0.0031477167 -0.0042632674 -491.53182 0 1042800 -491.53182 -491.53182 1.4040002e-06 2.0312633e-05 -7.2197079e-06 -8.8809247e-06 -491.53182 0 1042900 -491.53182 -491.53182 -1.1474844e-06 -2.815451e-07 -2.1713653e-06 -9.8954281e-07 -491.53182 0 1043000 -491.53182 -491.53182 4.6025512e-08 -1.7505408e-07 1.3150066e-07 1.8162995e-07 -491.53182 0 1043100 -491.53182 -491.53182 3.3554291e-10 -1.7133433e-08 1.3291613e-08 4.8484483e-09 -491.53182 0 1043200 -491.53182 -491.53182 6.4974168e-09 3.0082328e-09 8.7562945e-09 7.7277232e-09 -491.53182 0 1043300 -491.53182 -491.53182 2.5717168e-09 1.0816431e-08 3.1597238e-10 -3.417253e-09 -491.53182 0 1043333 -491.53182 -491.53182 -3.8518944e-09 -1.1030069e-08 1.9346354e-09 -2.4602496e-09 -491.53182 0 Loop time of 48.7255 on 1 procs for 1454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.530494 -491.531820689 -491.531820689 Force two-norm initial, final = 1.02785 9.4714e-12 Force max component initial, final = 0.667386 8.73388e-12 Final line search alpha, max atom move = 1 8.73388e-12 Iterations, force evaluations = 1454 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.289 | 45.289 | 45.289 | 0.0 | 92.95 Neigh | 0.35074 | 0.35074 | 0.35074 | 0.0 | 0.72 Comm | 0.76946 | 0.76946 | 0.76946 | 0.0 | 1.58 Output | 0.017068 | 0.017068 | 0.017068 | 0.0 | 0.04 Modify | 0.0034921 | 0.0034921 | 0.0034921 | 0.0 | 0.01 Other | | 2.296 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 1043333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043333 -491.46242 -491.46242 148.3987 -704.92834 479.35378 670.77066 -491.46242 0 1043400 -491.46346 -491.46346 -21.970334 -28.561845 -22.713227 -14.63593 -491.46346 0 1043500 -491.46347 -491.46347 2.9299441 4.9606579 2.2357949 1.5933795 -491.46347 0 1043600 -491.46347 -491.46347 -0.058290823 -0.10836556 -0.031142568 -0.035364341 -491.46347 0 1043700 -491.46347 -491.46347 -0.0016842382 0.00048442595 0.0015977558 -0.0071348964 -491.46347 0 1043800 -491.46347 -491.46347 1.7102368e-05 -6.7579832e-05 0.00011403993 4.847004e-06 -491.46347 0 1043900 -491.46347 -491.46347 -4.3981448e-08 9.8646389e-08 -1.745534e-07 -5.6037328e-08 -491.46347 0 1043931 -491.46347 -491.46347 -7.9628471e-08 3.5956165e-07 -2.6182826e-07 -3.366188e-07 -491.46347 0 Loop time of 20.328 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.462421253 -491.46347044 -491.46347044 Force two-norm initial, final = 0.877582 4.43741e-10 Force max component initial, final = 0.558006 2.84717e-10 Final line search alpha, max atom move = 1 2.84717e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.677 | 18.677 | 18.677 | 0.0 | 91.88 Neigh | 0.49181 | 0.49181 | 0.49181 | 0.0 | 2.42 Comm | 0.28474 | 0.28474 | 0.28474 | 0.0 | 1.40 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.042263 | 0.042263 | 0.042263 | 0.0 | 0.21 Other | | 0.8316 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043931 -491.40878 -491.40878 115.0454 -532.42756 348.91124 528.65251 -491.40878 0 1044000 -491.40942 -491.40942 2.9858523 3.4150576 3.7219638 1.8205357 -491.40942 0 1044100 -491.40943 -491.40943 0.74381115 1.4238669 0.19040141 0.61716508 -491.40943 0 1044200 -491.40943 -491.40943 0.050610051 0.023516564 0.073787061 0.054526528 -491.40943 0 1044300 -491.40943 -491.40943 -0.00032003464 0.00055935425 -0.0010257518 -0.00049370641 -491.40943 0 1044349 -491.40943 -491.40943 0.0083573123 0.008768178 0.0086768579 0.007626901 -491.40943 0 Loop time of 14.337 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.408783922 -491.409429938 -491.409429938 Force two-norm initial, final = 0.670527 1.15412e-05 Force max component initial, final = 0.421495 6.94304e-06 Final line search alpha, max atom move = 1 6.94304e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.962 | 12.962 | 12.962 | 0.0 | 90.41 Neigh | 0.41409 | 0.41409 | 0.41409 | 0.0 | 2.89 Comm | 0.2493 | 0.2493 | 0.2493 | 0.0 | 1.74 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.01 Other | | 0.7107 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044349 -491.37421 -491.37421 74.142914 -331.93626 215.16062 339.20438 -491.37421 0 1044400 -491.37448 -491.37448 -7.2268079 -2.0843851 -9.7115386 -9.8845001 -491.37448 0 1044500 -491.37448 -491.37448 -4.5069213 -4.3630535 -2.2259362 -6.9317742 -491.37448 0 1044600 -491.37448 -491.37448 0.032559879 0.2614839 -0.1701272 0.0063229381 -491.37448 0 1044700 -491.37448 -491.37448 0.045629057 0.079042965 0.0054521921 0.052392015 -491.37448 0 1044729 -491.37448 -491.37448 -0.042020716 -0.069661629 -0.071027282 0.014626764 -491.37448 0 Loop time of 12.8887 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.374214243 -491.374484615 -491.374484615 Force two-norm initial, final = 0.422927 7.99986e-05 Force max component initial, final = 0.268548 5.62308e-05 Final line search alpha, max atom move = 1 5.62308e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.783 | 11.783 | 11.783 | 0.0 | 91.42 Neigh | 0.19674 | 0.19674 | 0.19674 | 0.0 | 1.53 Comm | 0.26783 | 0.26783 | 0.26783 | 0.0 | 2.08 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.01 Other | | 0.6405 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044729 -491.36144 -491.36144 29.95542 -120.79242 78.894832 131.76385 -491.36144 0 1044800 -491.36149 -491.36149 0.49466707 6.3535399 -1.734332 -3.1352067 -491.36149 0 1044900 -491.36149 -491.36149 -0.081259434 -0.34033118 0.97341088 -0.876858 -491.36149 0 1045000 -491.36149 -491.36149 -1.5558901 -0.57485188 -1.8047722 -2.2880461 -491.36149 0 1045100 -491.36149 -491.36149 -0.062237798 -0.05828767 -0.057020636 -0.071405087 -491.36149 0 1045200 -491.36149 -491.36149 0.0057895973 0.0052678344 0.0068990374 0.0052019201 -491.36149 0 1045300 -491.36149 -491.36149 3.1129412e-05 5.0169891e-05 -8.8563788e-05 0.00013178213 -491.36149 0 1045400 -491.36149 -491.36149 -5.5566624e-06 -1.0975926e-05 -9.6810625e-06 3.9870008e-06 -491.36149 0 1045500 -491.36149 -491.36149 -4.9883434e-07 -7.1847344e-07 -1.736546e-06 9.5851644e-07 -491.36149 0 1045528 -491.36149 -491.36149 -8.7241227e-08 -8.4222032e-08 5.9324516e-09 -1.834341e-07 -491.36149 0 Loop time of 26.6119 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.361442662 -491.361487649 -491.361487649 Force two-norm initial, final = 0.159269 1.68716e-10 Force max component initial, final = 0.104322 1.45229e-10 Final line search alpha, max atom move = 1 1.45229e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.626 | 24.626 | 24.626 | 0.0 | 92.54 Neigh | 0.1453 | 0.1453 | 0.1453 | 0.0 | 0.55 Comm | 0.52293 | 0.52293 | 0.52293 | 0.0 | 1.97 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.08 Modify | 0.022275 | 0.022275 | 0.022275 | 0.0 | 0.08 Other | | 1.274 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045528 -491.37141 -491.37141 -22.879058 94.924622 -63.213989 -100.34781 -491.37141 0 1045600 -491.37144 -491.37144 0.15037895 8.2474833 -0.26451772 -7.5318287 -491.37144 0 1045700 -491.37144 -491.37144 0.67724845 1.5104201 0.077725482 0.44359979 -491.37144 0 1045800 -491.37144 -491.37144 -0.69161524 -0.24106746 -1.4867806 -0.34699763 -491.37144 0 1045900 -491.37144 -491.37144 0.003124421 0.002710343 0.0052212864 0.0014416335 -491.37144 0 1046000 -491.37144 -491.37144 -1.014513e-05 -7.5765827e-06 -8.2165298e-06 -1.4642276e-05 -491.37144 0 1046100 -491.37144 -491.37144 -2.7797393e-08 -2.2834436e-07 2.7379151e-07 -1.2883933e-07 -491.37144 0 1046155 -491.37144 -491.37144 5.6022479e-09 6.0873372e-09 6.8989535e-09 3.8204532e-09 -491.37144 0 Loop time of 20.8922 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.371406407 -491.371436463 -491.371436463 Force two-norm initial, final = 0.12424 9.83832e-12 Force max component initial, final = 0.0794503 5.46228e-12 Final line search alpha, max atom move = 1 5.46228e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.147 | 19.147 | 19.147 | 0.0 | 91.64 Neigh | 0.26307 | 0.26307 | 0.26307 | 0.0 | 1.26 Comm | 0.35716 | 0.35716 | 0.35716 | 0.0 | 1.71 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.01 Other | | 1.124 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 1046155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046155 -491.40334 -491.40334 -65.851916 304.41666 -195.77811 -306.1943 -491.40334 0 1046200 -491.40355 -491.40355 -0.68674282 0.68370208 0.69705661 -3.4409871 -491.40355 0 1046300 -491.40356 -491.40356 -2.1770344 -1.8355747 -3.0188463 -1.6766824 -491.40356 0 1046400 -491.40356 -491.40356 -0.39335086 -0.16975173 -0.40283466 -0.6074662 -491.40356 0 1046500 -491.40356 -491.40356 -0.43197585 -0.38527753 -0.31659501 -0.59405503 -491.40356 0 1046600 -491.40356 -491.40356 0.012487924 0.029455634 0.0027109863 0.0052971507 -491.40356 0 1046700 -491.40356 -491.40356 0.0054855682 -0.033503156 0.036585262 0.013374598 -491.40356 0 1046800 -491.40356 -491.40356 0.012220433 0.012372639 0.0089313155 0.015357345 -491.40356 0 1046900 -491.40356 -491.40356 2.8849e-06 -0.00036507264 -0.0003306666 0.00070439394 -491.40356 0 1047000 -491.40356 -491.40356 1.3178222e-07 -3.3860512e-07 -1.3066708e-08 7.470185e-07 -491.40356 0 1047023 -491.40356 -491.40356 -1.9317185e-08 -3.1043497e-08 5.8039288e-08 -8.4947348e-08 -491.40356 0 Loop time of 28.8509 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.403335424 -491.403563227 -491.403563227 Force two-norm initial, final = 0.384854 9.45079e-11 Force max component initial, final = 0.242426 6.72586e-11 Final line search alpha, max atom move = 1 6.72586e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.52 | 26.52 | 26.52 | 0.0 | 91.92 Neigh | 0.27406 | 0.27406 | 0.27406 | 0.0 | 0.95 Comm | 0.55373 | 0.55373 | 0.55373 | 0.0 | 1.92 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.01 Other | | 1.5 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 1047023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047023 -491.45468 -491.45468 -104.69919 504.58573 -324.81957 -493.86374 -491.45468 0 1047100 -491.45526 -491.45526 9.1027388 9.1216182 3.1599806 15.026618 -491.45526 0 1047200 -491.45526 -491.45526 0.029714867 0.024765354 -0.49239808 0.55677733 -491.45526 0 1047300 -491.45526 -491.45526 0.015603243 0.061664025 0.018168846 -0.033023141 -491.45526 0 1047400 -491.45526 -491.45526 0.001330018 -0.0022242987 -0.00039645018 0.0066108028 -491.45526 0 1047500 -491.45526 -491.45526 2.164914e-06 8.3325013e-06 9.0842598e-06 -1.0922019e-05 -491.45526 0 1047600 -491.45526 -491.45526 6.5749987e-09 1.6871675e-08 1.3818127e-08 -1.0964806e-08 -491.45526 0 1047685 -491.45526 -491.45526 -7.0800899e-08 -3.6264861e-08 -1.1080679e-07 -6.5331045e-08 -491.45526 0 Loop time of 22.1724 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.454681625 -491.455262145 -491.455262145 Force two-norm initial, final = 0.629804 1.08185e-10 Force max component initial, final = 0.399484 8.77309e-11 Final line search alpha, max atom move = 1 8.77309e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.449 | 20.449 | 20.449 | 0.0 | 92.23 Neigh | 0.28093 | 0.28093 | 0.28093 | 0.0 | 1.27 Comm | 0.42015 | 0.42015 | 0.42015 | 0.0 | 1.89 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.01 Other | | 1.02 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047685 -491.52104 -491.52104 -138.52723 672.66085 -449.11666 -639.12587 -491.52104 0 1047700 -491.52188 -491.52188 -13.133384 -10.726526 -23.102865 -5.5707608 -491.52188 0 1047800 -491.52202 -491.52202 0.10958185 0.99155188 -1.6362425 0.97343622 -491.52202 0 1047900 -491.52202 -491.52202 -0.12158651 -0.51061237 -0.49823615 0.644089 -491.52202 0 1048000 -491.52202 -491.52202 -0.011829433 -0.00081083502 -0.00025100996 -0.034426454 -491.52202 0 1048021 -491.52202 -491.52202 0.0063945078 -0.0034125527 0.0023797606 0.020216316 -491.52202 0 Loop time of 11.8028 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.521040706 -491.522017788 -491.522017788 Force two-norm initial, final = 0.834072 2.41573e-05 Force max component initial, final = 0.532517 1.60057e-05 Final line search alpha, max atom move = 1 1.60057e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.19 | 10.19 | 10.19 | 0.0 | 86.34 Neigh | 0.63517 | 0.63517 | 0.63517 | 0.0 | 5.38 Comm | 0.29591 | 0.29591 | 0.29591 | 0.0 | 2.51 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.01 Other | | 0.6805 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 1048021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048021 -491.5959 -491.5959 -154.5942 810.47909 -561.32521 -712.93647 -491.5959 0 1048100 -491.59715 -491.59715 -4.6619454 -3.5650762 -1.9109211 -8.5098389 -491.59715 0 1048200 -491.59717 -491.59717 -0.086270594 0.039525079 -0.27820996 -0.020126904 -491.59717 0 1048300 -491.59717 -491.59717 -0.056550955 -0.57235564 0.093700288 0.30900249 -491.59717 0 1048400 -491.59717 -491.59717 0.00062043457 -0.02109976 -0.052196225 0.075157289 -491.59717 0 1048500 -491.59717 -491.59717 2.5961183e-06 2.7490573e-06 2.3115839e-06 2.7277136e-06 -491.59717 0 1048535 -491.59717 -491.59717 -1.1867552e-08 1.3098775e-08 -2.2464666e-08 -2.6236765e-08 -491.59717 0 Loop time of 17.4464 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.595904851 -491.597167579 -491.597167579 Force two-norm initial, final = 0.982283 5.15847e-11 Force max component initial, final = 0.64157 2.07709e-11 Final line search alpha, max atom move = 1 2.07709e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.93 | 15.93 | 15.93 | 0.0 | 91.31 Neigh | 0.34632 | 0.34632 | 0.34632 | 0.0 | 1.99 Comm | 0.37735 | 0.37735 | 0.37735 | 0.0 | 2.16 Output | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.12 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.01 Other | | 0.7707 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048535 -491.67067 -491.67067 -155.06966 906.25977 -661.31652 -710.15223 -491.67067 0 1048600 -491.67196 -491.67196 -3.4490483 -18.292179 -12.858023 20.803057 -491.67196 0 1048700 -491.67198 -491.67198 1.3065996 1.3947428 0.42222989 2.1028261 -491.67198 0 1048800 -491.67199 -491.67199 -0.83659965 -0.75002409 -1.6239943 -0.13578059 -491.67199 0 1048900 -491.67199 -491.67199 -0.59367885 -1.0839373 0.19364019 -0.89073948 -491.67199 0 1049000 -491.67199 -491.67199 -0.00071924695 -0.002658064 0.0019459824 -0.0014456593 -491.67199 0 1049100 -491.67199 -491.67199 -3.7480576e-05 -3.0578884e-05 -5.9511693e-05 -2.2351151e-05 -491.67199 0 1049200 -491.67199 -491.67199 -1.4000708e-05 -1.6978779e-05 -9.4299116e-06 -1.5593434e-05 -491.67199 0 1049300 -491.67199 -491.67199 -3.1953888e-07 -5.2085168e-07 1.5936949e-07 -5.9713444e-07 -491.67199 0 1049400 -491.67199 -491.67199 2.7533174e-09 1.4599477e-08 -1.0051154e-08 3.7116297e-09 -491.67199 0 1049500 -491.67199 -491.67199 2.0961922e-09 3.8837291e-09 3.8342829e-09 -1.4294352e-09 -491.67199 0 1049518 -491.67199 -491.67199 3.4999198e-09 3.0114489e-09 2.9300245e-09 4.558286e-09 -491.67199 0 Loop time of 33.1987 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.670672483 -491.671985498 -491.671985498 Force two-norm initial, final = 1.0684 6.12476e-12 Force max component initial, final = 0.717324 3.60834e-12 Final line search alpha, max atom move = 1 3.60834e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.405 | 30.405 | 30.405 | 0.0 | 91.58 Neigh | 0.65607 | 0.65607 | 0.65607 | 0.0 | 1.98 Comm | 0.67021 | 0.67021 | 0.67021 | 0.0 | 2.02 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.00 Modify | 0.0022638 | 0.0022638 | 0.0022638 | 0.0 | 0.01 Other | | 1.465 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049518 -491.73477 -491.73477 -133.30523 948.21294 -741.02843 -607.1002 -491.73477 0 1049600 -491.73583 -491.73583 -10.910474 -21.917127 -2.9279173 -7.8863783 -491.73583 0 1049700 -491.73583 -491.73583 -0.064048001 0.082170127 0.11858758 -0.39290171 -491.73583 0 1049751 -491.73583 -491.73583 0.045874636 0.0971942 0.071144904 -0.030715196 -491.73583 0 Loop time of 8.28121 on 1 procs for 233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.734770642 -491.735831316 -491.735831316 Force two-norm initial, final = 1.07945 0.000171866 Force max component initial, final = 0.750465 7.6889e-05 Final line search alpha, max atom move = 1 7.6889e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0069 | 7.0069 | 7.0069 | 0.0 | 84.61 Neigh | 0.61386 | 0.61386 | 0.61386 | 0.0 | 7.41 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 1.86 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.01 Other | | 0.5061 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049751 -491.77642 -491.77642 -84.078866 930.9142 -791.138 -392.0128 -491.77642 0 1049800 -491.77701 -491.77701 17.343349 -5.2860661 63.980205 -6.6640911 -491.77701 0 1049900 -491.77703 -491.77703 0.24200027 -1.919632 1.7761308 0.86950199 -491.77703 0 1050000 -491.77703 -491.77703 -0.29904912 -1.98534 2.0682641 -0.98007146 -491.77703 0 1050100 -491.77703 -491.77703 -0.58520051 -0.33542442 -0.94309734 -0.47707977 -491.77703 0 1050200 -491.77703 -491.77703 -0.064843454 -0.029412745 -0.096368515 -0.068749104 -491.77703 0 1050300 -491.77703 -491.77703 -0.00017016323 0.00062533723 0.00029372903 -0.001429556 -491.77703 0 1050400 -491.77703 -491.77703 -0.00028299168 -0.00082215849 0.00046043549 -0.00048725204 -491.77703 0 1050500 -491.77703 -491.77703 3.0481605e-07 1.0075285e-06 9.8608803e-07 -1.0791684e-06 -491.77703 0 1050528 -491.77703 -491.77703 3.614173e-09 3.6322982e-09 1.2679456e-08 -5.4692349e-09 -491.77703 0 Loop time of 26.2781 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.776421697 -491.777026086 -491.777026086 Force two-norm initial, final = 1.02117 1.60508e-10 Force max component initial, final = 0.736717 3.33645e-11 Final line search alpha, max atom move = 1 3.33645e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.058 | 24.058 | 24.058 | 0.0 | 91.55 Neigh | 0.58969 | 0.58969 | 0.58969 | 0.0 | 2.24 Comm | 0.4462 | 0.4462 | 0.4462 | 0.0 | 1.70 Output | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.08 Modify | 0.022301 | 0.022301 | 0.022301 | 0.0 | 0.08 Other | | 1.142 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050528 -491.78394 -491.78394 -16.079242 833.95513 -810.90509 -71.287773 -491.78394 0 1050600 -491.7842 -491.7842 4.7569305 17.042212 -0.090357349 -2.6810633 -491.7842 0 1050700 -491.7842 -491.7842 1.723143 1.118643 -0.11942855 4.1702146 -491.7842 0 1050800 -491.7842 -491.7842 1.1176519 0.05405179 2.3697002 0.92920376 -491.7842 0 1050900 -491.7842 -491.7842 0.36434708 1.3308964 0.53908822 -0.77694343 -491.7842 0 1051000 -491.7842 -491.7842 -0.024398671 -0.082092663 0.068470791 -0.059574141 -491.7842 0 1051100 -491.7842 -491.7842 -0.0052809174 -0.0047724281 -0.0073267834 -0.0037435406 -491.7842 0 1051200 -491.7842 -491.7842 -0.00013322808 -3.2839521e-05 -0.00015524918 -0.00021159553 -491.7842 0 1051300 -491.7842 -491.7842 2.2585273e-06 3.0653382e-06 3.3576973e-06 3.5254648e-07 -491.7842 0 1051360 -491.7842 -491.7842 1.4569166e-07 2.3943314e-07 -8.2917565e-08 2.805594e-07 -491.7842 0 Loop time of 27.9019 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.783943098 -491.784204434 -491.784204434 Force two-norm initial, final = 0.92289 3.00441e-10 Force max component initial, final = 0.659954 2.22025e-10 Final line search alpha, max atom move = 1 2.22025e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.638 | 25.638 | 25.638 | 0.0 | 91.89 Neigh | 0.37492 | 0.37492 | 0.37492 | 0.0 | 1.34 Comm | 0.58158 | 0.58158 | 0.58158 | 0.0 | 2.08 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0020006 | 0.0020006 | 0.0020006 | 0.0 | 0.01 Other | | 1.305 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 1051360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051360 -491.74795 -491.74795 75.31177 678.72283 -797.16199 344.37447 -491.74795 0 1051400 -491.7484 -491.7484 24.949188 30.83613 2.8540441 41.15739 -491.7484 0 1051500 -491.74842 -491.74842 0.88632785 -1.0430118 1.2258282 2.4761671 -491.74842 0 1051600 -491.74842 -491.74842 -0.042941228 0.56678912 0.2605785 -0.9561913 -491.74842 0 1051700 -491.74842 -491.74842 0.050494385 -0.040211689 0.15468301 0.03701183 -491.74842 0 1051800 -491.74842 -491.74842 0.00071825219 0.00023327712 0.00098836093 0.00093311852 -491.74842 0 1051900 -491.74842 -491.74842 1.1627999e-06 -4.3636244e-07 -1.9962567e-06 5.9210188e-06 -491.74842 0 1052000 -491.74842 -491.74842 -2.7441995e-08 -3.3008754e-08 -2.2765679e-08 -2.6551553e-08 -491.74842 0 1052100 -491.74842 -491.74842 2.0017396e-08 3.8033479e-08 4.4924753e-08 -2.2906045e-08 -491.74842 0 1052105 -491.74842 -491.74842 -1.4144279e-09 1.3428222e-09 -6.7875306e-09 1.2014246e-09 -491.74842 0 Loop time of 25.1228 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.747948698 -491.748420417 -491.748420417 Force two-norm initial, final = 0.877933 7.02441e-12 Force max component initial, final = 0.630831 5.37323e-12 Final line search alpha, max atom move = 1 5.37323e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.153 | 23.153 | 23.153 | 0.0 | 92.16 Neigh | 0.40728 | 0.40728 | 0.40728 | 0.0 | 1.62 Comm | 0.35651 | 0.35651 | 0.35651 | 0.0 | 1.42 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.01 Other | | 1.204 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052105 -491.66345 -491.66345 180.55554 469.71525 -746.2414 818.19276 -491.66345 0 1052200 -491.66504 -491.66504 2.547707 12.046286 -3.4041153 -0.99904957 -491.66504 0 1052300 -491.66505 -491.66505 -1.3883639 -3.5767346 0.33418014 -0.92253724 -491.66505 0 1052400 -491.66505 -491.66505 0.26307178 -0.15961729 0.44528725 0.50354536 -491.66505 0 1052500 -491.66505 -491.66505 -0.0032438204 -0.0024062193 -0.00407956 -0.003245682 -491.66505 0 1052511 -491.66505 -491.66505 -0.0010765086 0.0022518693 -0.0047385933 -0.00074280193 -491.66505 0 Loop time of 13.9951 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 = energy tolerance Energy initial, next-to-last, final = -491.66344529 -491.665049562 -491.665049562 Force two-norm initial, final = 0.978274 8.94824e-06 Force max component initial, final = 0.6475 3.75144e-06 Final line search alpha, max atom move = 1 3.75144e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.393 | 12.393 | 12.393 | 0.0 | 88.55 Neigh | 0.55726 | 0.55726 | 0.55726 | 0.0 | 3.98 Comm | 0.38405 | 0.38405 | 0.38405 | 0.0 | 2.74 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.01 Other | | 0.6599 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052511 -491.53143 -491.53143 277.45636 218.76204 -675.95491 1289.5619 -491.53143 0 1052600 -491.53506 -491.53506 3.7524968 -28.225602 15.972655 23.510436 -491.53506 0 1052700 -491.53509 -491.53509 2.7065178 3.4963472 3.1974547 1.4257513 -491.53509 0 1052800 -491.53509 -491.53509 -0.062428894 -0.33194828 -0.12264825 0.26730985 -491.53509 0 1052900 -491.53509 -491.53509 -0.024135236 0.016079505 -0.0077397765 -0.080745437 -491.53509 0 1053000 -491.53509 -491.53509 -4.3346428e-05 -5.3452379e-05 2.2956718e-05 -9.9543621e-05 -491.53509 0 1053005 -491.53509 -491.53509 0.00021249735 0.00018448473 0.00026373895 0.00018926837 -491.53509 0 Loop time of 17.0619 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.53143371 -491.535090697 -491.535090697 Force two-norm initial, final = 1.2176 3.03517e-07 Force max component initial, final = 1.02063 2.08817e-07 Final line search alpha, max atom move = 1 2.08817e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.257 | 15.257 | 15.257 | 0.0 | 89.42 Neigh | 0.74416 | 0.74416 | 0.74416 | 0.0 | 4.36 Comm | 0.24896 | 0.24896 | 0.24896 | 0.0 | 1.46 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.01 Other | | 0.8101 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 1053005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053005 -491.35878 -491.35878 363.39016 -40.260331 -587.95851 1718.3893 -491.35878 0 1053100 -491.36494 -491.36494 75.415643 74.933484 70.890622 80.422823 -491.36494 0 1053200 -491.36498 -491.36498 1.8085073 1.3202336 3.1627615 0.94252683 -491.36498 0 1053300 -491.36498 -491.36498 0.082660675 -0.25130894 2.039986 -1.540695 -491.36498 0 1053400 -491.36498 -491.36498 0.021422033 0.26361483 0.76368077 -0.9630295 -491.36498 0 1053500 -491.36498 -491.36498 0.0056046389 0.0039578638 0.0074224259 0.0054336272 -491.36498 0 1053600 -491.36498 -491.36498 -0.00013302908 0.00027761315 0.00020746688 -0.00088416728 -491.36498 0 1053700 -491.36498 -491.36498 -2.0793887e-05 -0.00010396911 -2.8252035e-05 6.9839488e-05 -491.36498 0 1053775 -491.36498 -491.36498 -2.8540416e-08 -4.0832304e-07 -5.8548042e-09 3.285566e-07 -491.36498 0 Loop time of 26.1611 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 = -491.358780631 -491.364978716 -491.364978716 Force two-norm initial, final = 1.51198 5.37924e-10 Force max component initial, final = 1.36024 3.2331e-10 Final line search alpha, max atom move = 1 3.2331e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.968 | 23.968 | 23.968 | 0.0 | 91.62 Neigh | 0.55217 | 0.55217 | 0.55217 | 0.0 | 2.11 Comm | 0.52239 | 0.52239 | 0.52239 | 0.0 | 2.00 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 0.01 Other | | 1.116 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053775 -491.1565 -491.1565 435.04792 -272.37516 -491.08946 2068.6084 -491.1565 0 1053800 -491.1641 -491.1641 41.158353 2.7835011 68.756567 51.934992 -491.1641 0 1053900 -491.16508 -491.16508 -8.3532113 -16.018215 -1.3246797 -7.7167393 -491.16508 0 1054000 -491.16509 -491.16509 -0.82471973 -4.8278706 -0.83523293 3.1889443 -491.16509 0 1054100 -491.16509 -491.16509 4.1409062 3.5262654 1.7540129 7.1424402 -491.16509 0 1054200 -491.16509 -491.16509 -0.26447957 -0.3657839 -0.44308246 0.015427647 -491.16509 0 1054300 -491.16509 -491.16509 0.00062615865 0.0052961679 -0.0049295282 0.0015118362 -491.16509 0 1054400 -491.16509 -491.16509 1.1668696e-05 9.0526106e-06 6.1650218e-05 -3.5696742e-05 -491.16509 0 1054500 -491.16509 -491.16509 -2.0368789e-06 6.9561262e-06 1.1668124e-05 -2.4734887e-05 -491.16509 0 1054514 -491.16509 -491.16509 4.5478961e-08 1.6278039e-07 -1.0658495e-07 8.0241444e-08 -491.16509 0 Loop time of 25.3772 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.156495514 -491.165093671 -491.165093671 Force two-norm initial, final = 1.78561 1.39059e-09 Force max component initial, final = 1.63781 2.7385e-10 Final line search alpha, max atom move = 1 2.7385e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.061 | 23.061 | 23.061 | 0.0 | 90.87 Neigh | 0.68548 | 0.68548 | 0.68548 | 0.0 | 2.70 Comm | 0.43618 | 0.43618 | 0.43618 | 0.0 | 1.72 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.022174 | 0.022174 | 0.022174 | 0.0 | 0.09 Other | | 1.172 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054514 -490.93737 -490.93737 475.78537 -466.71025 -400.8925 2294.9588 -490.93737 0 1054600 -490.94754 -490.94754 20.334351 24.372516 33.509411 3.1211275 -490.94754 0 1054700 -490.9476 -490.9476 -3.8111466 -13.05149 -0.23766145 1.8557121 -490.9476 0 1054800 -490.9476 -490.9476 -1.8312813 2.4657676 1.2693232 -9.2289348 -490.9476 0 1054900 -490.9476 -490.9476 -0.018426681 -0.069127515 -0.19610653 0.209954 -490.9476 0 1055000 -490.9476 -490.9476 0.37365667 0.60307793 0.56690426 -0.049012179 -490.9476 0 1055100 -490.9476 -490.9476 0.0062323836 0.009299186 0.00068582191 0.0087121429 -490.9476 0 1055200 -490.9476 -490.9476 0.00074275339 0.00041878513 0.00032777692 0.0014816981 -490.9476 0 1055300 -490.9476 -490.9476 6.435975e-08 2.322051e-08 -1.7670011e-08 1.8752875e-07 -490.9476 0 1055389 -490.9476 -490.9476 1.0477326e-08 2.947499e-09 1.654753e-08 1.1936949e-08 -490.9476 0 Loop time of 30.155 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.9373721 -490.947603197 -490.947603197 Force two-norm initial, final = 1.97812 2.36428e-11 Force max component initial, final = 1.81749 1.3109e-11 Final line search alpha, max atom move = 1 1.3109e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.695 | 26.695 | 26.695 | 0.0 | 88.53 Neigh | 1.2434 | 1.2434 | 1.2434 | 0.0 | 4.12 Comm | 0.75481 | 0.75481 | 0.75481 | 0.0 | 2.50 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.038867 | 0.038867 | 0.038867 | 0.0 | 0.13 Other | | 1.422 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055389 -490.71371 -490.71371 494.39487 -599.83952 -314.84546 2397.8696 -490.71371 0 1055400 -490.72216 -490.72216 -103.72941 -164.64856 -63.366501 -83.173178 -490.72216 0 1055500 -490.72446 -490.72446 13.99613 -4.8694095 35.943863 10.913937 -490.72446 0 1055600 -490.7245 -490.7245 1.1946533 -2.3558216 6.6277428 -0.68796125 -490.7245 0 1055700 -490.7245 -490.7245 -0.43492032 0.2348252 0.61019181 -2.149778 -490.7245 0 1055800 -490.7245 -490.7245 0.054689963 0.086342168 0.12178431 -0.044056584 -490.7245 0 1055900 -490.7245 -490.7245 0.0041279297 0.005092773 0.0043016384 0.0029893777 -490.7245 0 1055949 -490.7245 -490.7245 0.0014068167 0.00068466195 0.0053616065 -0.0018258183 -490.7245 0 Loop time of 19.4788 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 = -490.713710477 -490.724498724 -490.724498724 Force two-norm initial, final = 2.07226 4.54813e-06 Force max component initial, final = 1.89956 4.24866e-06 Final line search alpha, max atom move = 1 4.24866e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.528 | 17.528 | 17.528 | 0.0 | 89.98 Neigh | 0.79418 | 0.79418 | 0.79418 | 0.0 | 4.08 Comm | 0.26578 | 0.26578 | 0.26578 | 0.0 | 1.36 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.01 Other | | 0.8895 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055949 -490.49598 -490.49598 491.75107 -675.00538 -239.57724 2389.8358 -490.49598 0 1056000 -490.50596 -490.50596 -46.224059 -64.755693 10.081106 -83.99759 -490.50596 0 1056100 -490.50635 -490.50635 -1.0902956 -0.94999065 2.1022567 -4.4231529 -490.50635 0 1056200 -490.50635 -490.50635 -1.0576896 -1.7589709 2.144955 -3.5590529 -490.50635 0 1056300 -490.50635 -490.50635 -0.052158424 0.048745794 0.00051184494 -0.20573291 -490.50635 0 1056400 -490.50635 -490.50635 -0.028679549 -0.054306436 -0.073544162 0.041811953 -490.50635 0 1056500 -490.50635 -490.50635 -0.00066521927 -0.00091857203 1.4653485e-06 -0.0010785511 -490.50635 0 1056600 -490.50635 -490.50635 -9.4783562e-07 1.8501645e-06 -2.4756968e-06 -2.2179746e-06 -490.50635 0 1056700 -490.50635 -490.50635 3.640377e-07 6.6616862e-07 7.9892484e-08 3.4605199e-07 -490.50635 0 1056800 -490.50635 -490.50635 2.1717778e-08 1.5047702e-08 3.4176827e-08 1.5928806e-08 -490.50635 0 1056807 -490.50635 -490.50635 -1.102101e-08 -4.4524992e-08 3.0147081e-10 1.116049e-08 -490.50635 0 Loop time of 29.2716 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 = energy tolerance Energy initial, next-to-last, final = -490.495979274 -490.506349152 -490.506349152 Force two-norm initial, final = 2.0721 4.19957e-11 Force max component initial, final = 1.89379 3.53032e-11 Final line search alpha, max atom move = 1 3.53032e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.315 | 26.315 | 26.315 | 0.0 | 89.90 Neigh | 0.96729 | 0.96729 | 0.96729 | 0.0 | 3.30 Comm | 0.50499 | 0.50499 | 0.50499 | 0.0 | 1.73 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.001991 | 0.001991 | 0.001991 | 0.0 | 0.01 Other | | 1.482 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056807 -490.54206 -490.54206 -78.60005 4.1263712 142.23392 -382.16044 -490.54206 0 1056900 -490.54232 -490.54232 -5.7594374 -10.566038 7.8431626 -14.555437 -490.54232 0 1057000 -490.54233 -490.54233 0.00097515539 1.0849271 -0.95947076 -0.12253085 -490.54233 0 1057100 -490.54233 -490.54233 -0.25778579 -0.99188418 -0.12514074 0.34366754 -490.54233 0 1057200 -490.54233 -490.54233 0.11340164 -0.12239173 0.35252646 0.1100702 -490.54233 0 1057300 -490.54233 -490.54233 0.00052405843 0.00048400953 0.00033806962 0.00075009616 -490.54233 0 1057400 -490.54233 -490.54233 3.3601774e-05 9.9598214e-05 1.4531709e-05 -1.3324601e-05 -490.54233 0 1057488 -490.54233 -490.54233 3.6353905e-06 5.8868199e-06 6.0094154e-06 -9.9006373e-07 -490.54233 0 Loop time of 23.2539 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.54205502 -490.542329844 -490.542329844 Force two-norm initial, final = 0.337685 6.87416e-09 Force max component initial, final = 0.302935 4.76318e-09 Final line search alpha, max atom move = 1 4.76318e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.172 | 21.172 | 21.172 | 0.0 | 91.05 Neigh | 0.67602 | 0.67602 | 0.67602 | 0.0 | 2.91 Comm | 0.47556 | 0.47556 | 0.47556 | 0.0 | 2.05 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.01 Other | | 0.9284 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057488 -490.33195 -490.33195 456.93887 -705.11516 -157.48987 2233.4216 -490.33195 0 1057500 -490.33905 -490.33905 41.425945 -225.25294 522.01686 -172.48608 -490.33905 0 1057600 -490.34083 -490.34083 5.3021661 12.870664 -3.3229517 6.3587863 -490.34083 0 1057700 -490.34083 -490.34083 0.45123032 2.118675 0.010125559 -0.77510956 -490.34083 0 1057800 -490.34083 -490.34083 1.0672214 0.79625631 1.4025027 1.0029052 -490.34083 0 1057900 -490.34083 -490.34083 0.029186802 0.068647177 0.039765489 -0.020852261 -490.34083 0 1058000 -490.34083 -490.34083 0.00014365698 0.0011959921 -0.0034362547 0.0026712335 -490.34083 0 1058100 -490.34083 -490.34083 2.8662901e-07 4.5061993e-06 -1.863749e-06 -1.7825633e-06 -490.34083 0 1058200 -490.34083 -490.34083 -1.4152731e-08 3.665207e-08 5.42216e-08 -1.3333186e-07 -490.34083 0 1058239 -490.34083 -490.34083 7.2458609e-09 -6.5921904e-08 9.1308107e-08 -3.6486208e-09 -490.34083 0 Loop time of 25.4185 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 = -490.331954032 -490.34083171 -490.34083171 Force two-norm initial, final = 1.94724 1.28905e-10 Force max component initial, final = 1.77032 7.23928e-11 Final line search alpha, max atom move = 1 7.23928e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.243 | 23.243 | 23.243 | 0.0 | 91.44 Neigh | 0.49927 | 0.49927 | 0.49927 | 0.0 | 1.96 Comm | 0.49372 | 0.49372 | 0.49372 | 0.0 | 1.94 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.01 Other | | 1.18 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71118 ave 71118 max 71118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71118 Ave neighs/atom = 613.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058239 -490.15129 -490.15129 415.22325 -682.23894 -114.86904 2042.7777 -490.15129 0 1058300 -490.15841 -490.15841 27.618132 -8.9655955 14.093992 77.725999 -490.15841 0 1058400 -490.15857 -490.15857 -3.2224333 -3.2264484 -1.6234159 -4.8174356 -490.15857 0 1058500 -490.15857 -490.15857 2.3855044 -0.058488309 5.8303209 1.3846805 -490.15857 0 1058600 -490.15857 -490.15857 -0.034004994 -0.3500638 0.15740009 0.090648729 -490.15857 0 1058700 -490.15857 -490.15857 0.034917765 -0.11506862 0.2884214 -0.068599486 -490.15857 0 1058800 -490.15857 -490.15857 0.0011243806 -0.00034771664 -0.00016365458 0.0038845129 -490.15857 0 1058900 -490.15857 -490.15857 2.7781179e-05 6.0316414e-05 6.8307261e-06 1.6196397e-05 -490.15857 0 1059000 -490.15857 -490.15857 -7.0284817e-06 -9.511265e-06 -4.7435036e-06 -6.8306765e-06 -490.15857 0 1059066 -490.15857 -490.15857 -5.5382169e-09 2.9041379e-09 -1.785324e-08 -1.6655484e-09 -490.15857 0 Loop time of 28.4273 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 = -490.151292418 -490.158574614 -490.158574614 Force two-norm initial, final = 1.78745 1.87558e-11 Force max component initial, final = 1.6197 1.41588e-11 Final line search alpha, max atom move = 1 1.41588e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.072 | 25.072 | 25.072 | 0.0 | 88.20 Neigh | 1.0248 | 1.0248 | 1.0248 | 0.0 | 3.61 Comm | 0.74748 | 0.74748 | 0.74748 | 0.0 | 2.63 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.042701 | 0.042701 | 0.042701 | 0.0 | 0.15 Other | | 1.54 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 Neighbor list builds = 89 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059066 -489.99515 -489.99515 360.23657 -620.01747 -82.72223 1783.4494 -489.99515 0 1059100 -490.0003 -490.0003 -47.857403 -53.629565 -60.636185 -29.306459 -490.0003 0 1059200 -490.00063 -490.00063 -3.6987265 -1.5866081 -4.7893657 -4.7202056 -490.00063 0 1059300 -490.00063 -490.00063 -0.68290036 -2.0936019 0.51209413 -0.46719328 -490.00063 0 1059400 -490.00063 -490.00063 0.40241342 0.67280285 0.076497385 0.45794002 -490.00063 0 1059500 -490.00063 -490.00063 0.12100543 0.075650408 0.086409569 0.20095631 -490.00063 0 1059600 -490.00063 -490.00063 0.00041251548 -0.0010158385 -0.00017047746 0.0024238624 -490.00063 0 1059700 -490.00063 -490.00063 1.3833487e-05 -4.4263808e-06 2.7009661e-05 1.8917182e-05 -490.00063 0 1059800 -490.00063 -490.00063 4.532844e-08 1.9309041e-07 -1.0489782e-07 4.7792734e-08 -490.00063 0 1059860 -490.00063 -490.00063 3.483639e-08 -6.4641474e-08 1.2239e-07 4.6760638e-08 -490.00063 0 Loop time of 27.2202 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.99515276 -490.000630288 -490.000630288 Force two-norm initial, final = 1.56528 1.25815e-10 Force max component initial, final = 1.41449 9.70886e-11 Final line search alpha, max atom move = 1 9.70886e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.395 | 25.395 | 25.395 | 0.0 | 93.30 Neigh | 0.60222 | 0.60222 | 0.60222 | 0.0 | 2.21 Comm | 0.33863 | 0.33863 | 0.33863 | 0.0 | 1.24 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.001837 | 0.001837 | 0.001837 | 0.0 | 0.01 Other | | 0.8818 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059860 -489.86685 -489.86685 299.58492 -523.67976 -56.193526 1478.628 -489.86685 0 1059900 -489.87037 -489.87037 5.4853483 15.113791 -25.246539 26.588792 -489.87037 0 1060000 -489.87057 -489.87057 -1.2013939 2.4709304 -4.1125892 -1.9625229 -489.87057 0 1060100 -489.87058 -489.87058 -1.7804246 -2.6393708 -0.72081401 -1.9810889 -489.87058 0 1060200 -489.87058 -489.87058 0.031906889 -0.012222345 -0.047050349 0.15499336 -489.87058 0 1060300 -489.87058 -489.87058 -0.0024156824 -0.011004044 0.011675674 -0.0079186773 -489.87058 0 1060400 -489.87058 -489.87058 -0.00034766563 -0.00010466324 -0.0012407958 0.00030246213 -489.87058 0 1060500 -489.87058 -489.87058 -3.8811382e-06 -1.4753815e-05 -2.2498661e-05 2.5609062e-05 -489.87058 0 1060600 -489.87058 -489.87058 2.2161593e-08 3.5954497e-08 1.0166249e-07 -7.1132204e-08 -489.87058 0 1060683 -489.87058 -489.87058 -7.8945104e-09 1.5190243e-08 -2.9090192e-08 -9.7835819e-09 -489.87058 0 Loop time of 28.1078 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.866849711 -489.870575489 -489.870575489 Force two-norm initial, final = 1.29927 3.00962e-11 Force max component initial, final = 1.17303 2.30817e-11 Final line search alpha, max atom move = 1 2.30817e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.753 | 25.753 | 25.753 | 0.0 | 91.62 Neigh | 0.65574 | 0.65574 | 0.65574 | 0.0 | 2.33 Comm | 0.72106 | 0.72106 | 0.72106 | 0.0 | 2.57 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.001862 | 0.001862 | 0.001862 | 0.0 | 0.01 Other | | 0.9761 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060683 -489.76863 -489.76863 228.87767 -411.64321 -38.821901 1137.0981 -489.76863 0 1060700 -489.77049 -489.77049 -107.43646 -248.45071 -191.42825 117.56959 -489.77049 0 1060800 -489.77083 -489.77083 6.6437612 5.1513061 10.99212 3.7878575 -489.77083 0 1060900 -489.77083 -489.77083 -0.35605563 0.13873172 -1.105232 -0.10166664 -489.77083 0 1061000 -489.77083 -489.77083 0.70483888 0.9300852 1.102805 0.081626428 -489.77083 0 1061100 -489.77083 -489.77083 0.0063339709 -0.0030065892 -0.00054684206 0.022555344 -489.77083 0 1061200 -489.77083 -489.77083 0.00012510066 0.00017697985 0.0002005087 -2.1865765e-06 -489.77083 0 1061300 -489.77083 -489.77083 -2.1701967e-08 -3.0487221e-08 -5.5243213e-08 2.0624532e-08 -489.77083 0 1061400 -489.77083 -489.77083 -9.5531449e-10 7.8310883e-08 1.0217715e-08 -9.1394541e-08 -489.77083 0 1061411 -489.77083 -489.77083 1.402768e-09 -1.3594399e-08 -8.4612577e-09 2.6263961e-08 -489.77083 0 Loop time of 24.7244 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.768629243 -489.770829822 -489.770829822 Force two-norm initial, final = 1.00114 4.50582e-11 Force max component initial, final = 0.902286 2.08392e-11 Final line search alpha, max atom move = 1 2.08392e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.679 | 22.679 | 22.679 | 0.0 | 91.73 Neigh | 0.53679 | 0.53679 | 0.53679 | 0.0 | 2.17 Comm | 0.40904 | 0.40904 | 0.40904 | 0.0 | 1.65 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.09 Other | | 1.077 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71002 ave 71002 max 71002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71002 Ave neighs/atom = 612.086 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 : 1061411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061411 -489.702 -489.702 152.97506 -283.74604 -24.944907 767.61613 -489.702 0 1061500 -489.70302 -489.70302 0.3612489 0.55234391 12.073117 -11.541714 -489.70302 0 1061600 -489.70302 -489.70302 1.2602933 -1.5414972 0.59430959 4.7280676 -489.70302 0 1061700 -489.70302 -489.70302 -0.44537256 0.18920304 -1.3848137 -0.14050705 -489.70302 0 1061800 -489.70302 -489.70302 0.12065553 0.4586665 0.26913701 -0.36583692 -489.70302 0 1061900 -489.70302 -489.70302 0.020530392 0.011347428 0.029624315 0.020619434 -489.70302 0 1062000 -489.70302 -489.70302 0.00026007202 -0.00058144705 -0.0003359517 0.0016976148 -489.70302 0 1062100 -489.70302 -489.70302 -0.00027321862 0.0001249256 -0.00093652201 -8.0594593e-06 -489.70302 0 1062200 -489.70302 -489.70302 8.9346976e-09 6.0205887e-08 -3.2772601e-08 -6.2919279e-10 -489.70302 0 1062225 -489.70302 -489.70302 -2.9513124e-07 -2.1829233e-07 -4.172307e-07 -2.4987068e-07 -489.70302 0 Loop time of 27.5346 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.70200273 -489.703023434 -489.703023434 Force two-norm initial, final = 0.677863 4.44794e-10 Force max component initial, final = 0.609207 3.31156e-10 Final line search alpha, max atom move = 1 3.31156e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.213 | 25.213 | 25.213 | 0.0 | 91.57 Neigh | 0.50416 | 0.50416 | 0.50416 | 0.0 | 1.83 Comm | 0.39352 | 0.39352 | 0.39352 | 0.0 | 1.43 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.022214 | 0.022214 | 0.022214 | 0.0 | 0.08 Other | | 1.401 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70962 ave 70962 max 70962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70962 Ave neighs/atom = 611.741 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 : 1062225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062225 -489.66777 -489.66777 81.142252 -144.06556 -13.477172 400.96949 -489.66777 0 1062300 -489.66806 -489.66806 5.3819155 2.1593762 13.734956 0.25141408 -489.66806 0 1062400 -489.66806 -489.66806 -0.10280613 -0.92595142 -0.076401832 0.69393486 -489.66806 0 1062500 -489.66806 -489.66806 -0.39624564 -0.47403928 -0.5268823 -0.18781533 -489.66806 0 1062600 -489.66806 -489.66806 0.10686377 0.26817188 -0.029592898 0.082012341 -489.66806 0 1062700 -489.66806 -489.66806 -0.016341944 -0.015618769 -0.023656095 -0.0097509681 -489.66806 0 1062800 -489.66806 -489.66806 0.000301979 0.0004824627 0.00013450224 0.00028897205 -489.66806 0 1062900 -489.66806 -489.66806 -4.656e-06 -8.0246302e-06 -3.4465584e-06 -2.4968113e-06 -489.66806 0 1063000 -489.66806 -489.66806 1.785711e-07 -1.5436924e-07 2.9590548e-07 3.9417706e-07 -489.66806 0 1063100 -489.66806 -489.66806 1.6720424e-09 9.3839009e-09 -1.9487842e-10 -4.1728954e-09 -489.66806 0 1063113 -489.66806 -489.66806 4.7559961e-09 9.5514141e-09 5.8497727e-10 4.1315968e-09 -489.66806 0 Loop time of 30.0032 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.667773249 -489.668061273 -489.668061273 Force two-norm initial, final = 0.353304 8.66979e-12 Force max component initial, final = 0.31826 7.58194e-12 Final line search alpha, max atom move = 1 7.58194e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.373 | 27.373 | 27.373 | 0.0 | 91.23 Neigh | 0.61325 | 0.61325 | 0.61325 | 0.0 | 2.04 Comm | 0.57308 | 0.57308 | 0.57308 | 0.0 | 1.91 Output | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.00 Modify | 0.0021186 | 0.0021186 | 0.0021186 | 0.0 | 0.01 Other | | 1.442 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71122 ave 71122 max 71122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71122 Ave neighs/atom = 613.121 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063113 -489.66638 -489.66638 1.3743398 -8.1077069 -3.6597966 15.890523 -489.66638 0 1063200 -489.6664 -489.6664 1.6064673 -0.44821042 1.9591846 3.3084278 -489.6664 0 1063300 -489.6664 -489.6664 -0.015941128 -0.013141308 -0.094340099 0.059658023 -489.6664 0 1063400 -489.6664 -489.6664 9.8374259e-06 -0.0018728618 -0.00033651032 0.0022388844 -489.6664 0 1063448 -489.6664 -489.6664 -0.00063171314 -0.0007984763 -0.0025920841 0.0014954209 -489.6664 0 Loop time of 11.1541 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.666381461 -489.666400327 -489.666400327 Force two-norm initial, final = 0.0301346 2.72365e-06 Force max component initial, final = 0.0126135 2.05754e-06 Final line search alpha, max atom move = 1 2.05754e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.3 | 10.3 | 10.3 | 0.0 | 92.34 Neigh | 0.068629 | 0.068629 | 0.068629 | 0.0 | 0.62 Comm | 0.15 | 0.15 | 0.15 | 0.0 | 1.34 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.01 Other | | 0.6348 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 1063448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063448 -489.69782 -489.69782 -74.548314 133.02414 5.2483008 -361.91738 -489.69782 0 1063500 -489.69804 -489.69804 -3.8944373 4.4894033 -8.4112899 -7.7614254 -489.69804 0 1063600 -489.69805 -489.69805 -2.9513942 -2.9194358 -4.3879509 -1.5467958 -489.69805 0 1063700 -489.69806 -489.69806 -0.61057002 -1.8817614 -0.43744835 0.4874997 -489.69806 0 1063800 -489.69806 -489.69806 -0.53216657 -0.0046809927 -1.0515311 -0.54028766 -489.69806 0 1063900 -489.69806 -489.69806 0.001049591 0.0068508256 -0.00041140616 -0.0032906464 -489.69806 0 1064000 -489.69806 -489.69806 3.5675731e-07 1.2019514e-06 5.86891e-06 -6.0005895e-06 -489.69806 0 1064100 -489.69806 -489.69806 -1.197081e-07 -1.0607025e-07 -1.1407786e-07 -1.389762e-07 -489.69806 0 1064129 -489.69806 -489.69806 -9.021395e-09 -9.7505484e-11 -1.9701976e-08 -7.2647037e-09 -489.69806 0 Loop time of 23.0135 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.697817331 -489.698055292 -489.698055292 Force two-norm initial, final = 0.319402 2.09008e-11 Force max component initial, final = 0.287282 1.56383e-11 Final line search alpha, max atom move = 1 1.56383e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.173 | 21.173 | 21.173 | 0.0 | 92.00 Neigh | 0.32592 | 0.32592 | 0.32592 | 0.0 | 1.42 Comm | 0.39003 | 0.39003 | 0.39003 | 0.0 | 1.69 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.01 Other | | 1.123 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 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 : 1064129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064129 -489.76174 -489.76174 -142.60161 266.54024 19.044636 -713.38969 -489.76174 0 1064200 -489.76262 -489.76262 8.4071924 4.4836177 19.011503 1.7264563 -489.76262 0 1064300 -489.76264 -489.76264 -0.29931627 -0.6517166 0.13250373 -0.37873595 -489.76264 0 1064400 -489.76265 -489.76265 -0.19610722 -1.6605616 -0.14024742 1.2124874 -489.76265 0 1064500 -489.76265 -489.76265 0.010409302 0.0028243552 -0.011836384 0.040239935 -489.76265 0 1064600 -489.76265 -489.76265 0.0015764445 0.00095037613 0.0014134377 0.0023655198 -489.76265 0 1064700 -489.76265 -489.76265 0.00056548958 0.00032973515 -0.00064163454 0.0020083681 -489.76265 0 1064800 -489.76265 -489.76265 5.9462844e-07 4.5422822e-06 1.5815714e-06 -4.3399683e-06 -489.76265 0 1064900 -489.76265 -489.76265 3.1776903e-07 3.2176687e-07 3.1592638e-07 3.1561384e-07 -489.76265 0 1065000 -489.76265 -489.76265 1.3973623e-08 5.7389357e-08 -5.0644625e-08 3.5176137e-08 -489.76265 0 1065031 -489.76265 -489.76265 -2.5708542e-09 1.3677417e-08 -6.4599928e-09 -1.4929987e-08 -489.76265 0 Loop time of 30.5542 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 = -489.761735639 -489.76264543 -489.76264543 Force two-norm initial, final = 0.630522 2.37478e-11 Force max component initial, final = 0.56624 1.18508e-11 Final line search alpha, max atom move = 1 1.18508e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.969 | 27.969 | 27.969 | 0.0 | 91.54 Neigh | 0.57414 | 0.57414 | 0.57414 | 0.0 | 1.88 Comm | 0.57862 | 0.57862 | 0.57862 | 0.0 | 1.89 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.00 Modify | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.07 Other | | 1.41 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70958 ave 70958 max 70958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70958 Ave neighs/atom = 611.707 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 : 1065031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065031 -489.85726 -489.85726 -213.90568 387.72718 33.471043 -1062.9153 -489.85726 0 1065100 -489.85921 -489.85921 27.510144 -9.7111164 47.245058 44.996489 -489.85921 0 1065200 -489.85926 -489.85926 1.2178272 1.2709984 2.3812033 0.0012799207 -489.85926 0 1065300 -489.85926 -489.85926 -0.16905822 -0.046162398 -0.37241352 -0.088598735 -489.85926 0 1065400 -489.85926 -489.85926 -0.029923306 -0.44368508 0.32950269 0.024412463 -489.85926 0 1065500 -489.85926 -489.85926 0.00040336188 0.0010436226 0.011249834 -0.011083371 -489.85926 0 1065600 -489.85926 -489.85926 -0.002479949 -0.0036336617 -0.0039020074 9.5822156e-05 -489.85926 0 1065700 -489.85926 -489.85926 0.0082763153 0.010261927 0.0069424302 0.0076245886 -489.85926 0 1065729 -489.85926 -489.85926 -3.6226417e-05 -6.0865257e-05 -4.4441324e-05 -3.3726696e-06 -489.85926 0 Loop time of 23.7791 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 = -489.857258551 -489.859264595 -489.859264595 Force two-norm initial, final = 0.936257 1.81813e-07 Force max component initial, final = 0.843576 4.82923e-08 Final line search alpha, max atom move = 1 4.82923e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.37 | 21.37 | 21.37 | 0.0 | 89.87 Neigh | 0.68668 | 0.68668 | 0.68668 | 0.0 | 2.89 Comm | 0.4321 | 0.4321 | 0.4321 | 0.0 | 1.82 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.09 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 1.268 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 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 : 1065729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065729 -489.98296 -489.98296 -278.23041 490.85732 51.245905 -1376.7945 -489.98296 0 1065800 -489.98628 -489.98628 15.883569 29.076545 -14.340001 32.914164 -489.98628 0 1065900 -489.98639 -489.98639 -6.5805322 -13.771559 -10.679563 4.7095252 -489.98639 0 1066000 -489.98639 -489.98639 0.99828739 1.1281253 -0.35304281 2.2197797 -489.98639 0 1066100 -489.98639 -489.98639 0.33752686 0.54162179 0.16334555 0.30761323 -489.98639 0 1066200 -489.98639 -489.98639 0.16351908 0.31138081 0.048630792 0.13054564 -489.98639 0 1066300 -489.98639 -489.98639 0.06014047 0.07495602 0.023941766 0.081523626 -489.98639 0 1066400 -489.98639 -489.98639 0.0055300896 0.0062745477 0.0024082265 0.0079074945 -489.98639 0 1066485 -489.98639 -489.98639 -3.8389869e-05 -2.9875822e-05 -6.1716123e-05 -2.3577663e-05 -489.98639 0 Loop time of 26.0569 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.982960429 -489.98639188 -489.98639188 Force two-norm initial, final = 1.21029 6.08737e-08 Force max component initial, final = 1.0925 4.8965e-08 Final line search alpha, max atom move = 1 4.8965e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.351 | 23.351 | 23.351 | 0.0 | 89.62 Neigh | 0.94189 | 0.94189 | 0.94189 | 0.0 | 3.61 Comm | 0.47342 | 0.47342 | 0.47342 | 0.0 | 1.82 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.018131 | 0.018131 | 0.018131 | 0.0 | 0.07 Other | | 1.272 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066485 -490.13663 -490.13663 -336.37174 574.69445 74.489689 -1658.2994 -490.13663 0 1066500 -490.14064 -490.14064 -21.321737 -293.38707 -34.900865 264.32272 -490.14064 0 1066600 -490.14168 -490.14168 -8.622837 -1.2765101 -4.5541865 -20.037815 -490.14168 0 1066700 -490.1417 -490.1417 -1.4844404 0.6348403 -2.1042891 -2.9838725 -490.1417 0 1066800 -490.1417 -490.1417 1.3752431 3.3473142 2.137425 -1.3590099 -490.1417 0 1066900 -490.1417 -490.1417 -0.011994463 -0.034262296 -0.046687786 0.044966692 -490.1417 0 1067000 -490.1417 -490.1417 -0.00036845193 -0.00017481544 -0.00061912424 -0.00031141612 -490.1417 0 1067100 -490.1417 -490.1417 -0.0001262906 -0.00018306751 -4.3610769e-05 -0.00015219351 -490.1417 0 1067200 -490.1417 -490.1417 -3.2954901e-07 -5.0122707e-07 1.1992255e-07 -6.0734253e-07 -490.1417 0 1067300 -490.1417 -490.1417 8.9143434e-09 1.9218674e-08 3.9794163e-09 3.5449394e-09 -490.1417 0 1067362 -490.1417 -490.1417 -4.7247084e-09 4.4758057e-13 -3.3456294e-09 -1.0828943e-08 -490.1417 0 Loop time of 30.2239 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.136632038 -490.141704468 -490.141704468 Force two-norm initial, final = 1.45417 1.31103e-11 Force max component initial, final = 1.3156 8.59199e-12 Final line search alpha, max atom move = 1 8.59199e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.933 | 26.933 | 26.933 | 0.0 | 89.11 Neigh | 1.0474 | 1.0474 | 1.0474 | 0.0 | 3.47 Comm | 0.6593 | 0.6593 | 0.6593 | 0.0 | 2.18 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.00 Modify | 0.0020108 | 0.0020108 | 0.0020108 | 0.0 | 0.01 Other | | 1.582 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71078 ave 71078 max 71078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71078 Ave neighs/atom = 612.741 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067362 -490.31503 -490.31503 -385.80795 630.52865 104.58197 -1892.5345 -490.31503 0 1067400 -490.32113 -490.32113 -66.764642 7.9375204 -13.96647 -194.26498 -490.32113 0 1067500 -490.32175 -490.32175 60.443829 45.274187 53.609727 82.447573 -490.32175 0 1067600 -490.32179 -490.32179 2.9826385 0.90905877 3.5029961 4.5358606 -490.32179 0 1067700 -490.32179 -490.32179 -0.15438833 -0.52849612 -0.32407516 0.38940629 -490.32179 0 1067800 -490.32179 -490.32179 -0.015012078 -0.011669798 -0.016013291 -0.017353146 -490.32179 0 1067900 -490.32179 -490.32179 0.010370711 0.0079019508 0.016977849 0.0062323321 -490.32179 0 1068000 -490.32179 -490.32179 -1.5430005e-05 -3.3335634e-05 -5.0777061e-06 -7.8766744e-06 -490.32179 0 1068100 -490.32179 -490.32179 5.3311881e-07 4.7554458e-07 5.5411624e-07 5.6969562e-07 -490.32179 0 1068200 -490.32179 -490.32179 -2.441971e-08 1.0324395e-07 -1.0620859e-07 -7.0294491e-08 -490.32179 0 1068293 -490.32179 -490.32179 3.0931755e-08 2.2879926e-08 8.8333173e-09 6.1082022e-08 -490.32179 0 Loop time of 32.635 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.31503422 -490.321791337 -490.321791337 Force two-norm initial, final = 1.65454 5.28488e-11 Force max component initial, final = 1.50105 4.84533e-11 Final line search alpha, max atom move = 1 4.84533e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.811 | 28.811 | 28.811 | 0.0 | 88.28 Neigh | 1.5706 | 1.5706 | 1.5706 | 0.0 | 4.81 Comm | 0.58557 | 0.58557 | 0.58557 | 0.0 | 1.79 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.022675 | 0.022675 | 0.022675 | 0.0 | 0.07 Other | | 1.645 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71110 ave 71110 max 71110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71110 Ave neighs/atom = 613.017 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068293 -490.51351 -490.51351 -423.79629 647.59793 143.08657 -2062.0734 -490.51351 0 1068300 -490.519 -490.519 223.02105 31.262772 221.84118 415.95919 -490.519 0 1068400 -490.52164 -490.52164 44.03785 165.95619 -23.896344 -9.9462954 -490.52164 0 1068500 -490.52176 -490.52176 -0.89233801 3.6954945 0.45361341 -6.8261219 -490.52176 0 1068600 -490.52177 -490.52177 -2.297748 1.5975637 -7.2447177 -1.2460901 -490.52177 0 1068700 -490.52177 -490.52177 -0.36835579 -0.94488833 0.045145097 -0.20532413 -490.52177 0 1068800 -490.52177 -490.52177 -0.59107985 -0.44384914 -0.9622461 -0.36714433 -490.52177 0 1068900 -490.52177 -490.52177 -0.02577524 -0.072331484 -0.017985575 0.012991339 -490.52177 0 1069000 -490.52177 -490.52177 0.037614693 0.061832779 0.041476328 0.00953497 -490.52177 0 1069100 -490.52177 -490.52177 0.00055211898 -0.0065330142 0.0071292459 0.0010601252 -490.52177 0 1069200 -490.52177 -490.52177 3.4192377e-05 2.8435285e-05 3.6083872e-05 3.8057974e-05 -490.52177 0 1069300 -490.52177 -490.52177 -7.7088027e-08 -2.6405646e-07 8.5266236e-08 -5.2473854e-08 -490.52177 0 1069348 -490.52177 -490.52177 2.479094e-09 2.040833e-09 -6.5173938e-09 1.1913843e-08 -490.52177 0 Loop time of 36.4393 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.513507618 -490.521767293 -490.521767293 Force two-norm initial, final = 1.79589 1.20308e-11 Force max component initial, final = 1.63505 9.4482e-12 Final line search alpha, max atom move = 1 9.4482e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.681 | 32.681 | 32.681 | 0.0 | 89.69 Neigh | 1.3101 | 1.3101 | 1.3101 | 0.0 | 3.60 Comm | 0.5697 | 0.5697 | 0.5697 | 0.0 | 1.56 Output | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.00 Modify | 0.043285 | 0.043285 | 0.043285 | 0.0 | 0.12 Other | | 1.835 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069348 -490.72566 -490.72566 -445.86461 627.08555 192.50716 -2157.1865 -490.72566 0 1069400 -490.73456 -490.73456 -22.839846 98.791594 -69.208647 -98.102484 -490.73456 0 1069500 -490.73495 -490.73495 1.2105674 3.8306605 0.072967607 -0.27192588 -490.73495 0 1069600 -490.73496 -490.73496 -0.51404332 0.31883683 -3.2586862 1.3977194 -490.73496 0 1069700 -490.73496 -490.73496 -0.46687625 0.54239286 0.08090592 -2.0239275 -490.73496 0 1069800 -490.73497 -490.73497 -0.70011976 0.54280898 -0.93554619 -1.7076221 -490.73497 0 1069900 -490.73497 -490.73497 -0.021351569 -0.18578187 -0.46863109 0.59035825 -490.73497 0 1070000 -490.73497 -490.73497 0.0051216428 0.006141336 -0.0084877394 0.017711332 -490.73497 0 1070100 -490.73497 -490.73497 0.047940605 0.030745684 0.062168302 0.050907829 -490.73497 0 1070117 -490.73497 -490.73497 -0.0050237574 -0.054477806 -0.037307931 0.076714465 -490.73497 0 Loop time of 26.7149 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 = -490.725655363 -490.73496511 -490.73496511 Force two-norm initial, final = 1.87132 8.04687e-05 Force max component initial, final = 1.70994 6.08209e-05 Final line search alpha, max atom move = 1 6.08209e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.078 | 24.078 | 24.078 | 0.0 | 90.13 Neigh | 1.0547 | 1.0547 | 1.0547 | 0.0 | 3.95 Comm | 0.50948 | 0.50948 | 0.50948 | 0.0 | 1.91 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.01 Other | | 1.071 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070117 -490.94299 -490.94299 -446.87154 568.28647 254.64019 -2163.5413 -490.94299 0 1070200 -490.95245 -490.95245 36.297092 91.631343 31.251252 -13.99132 -490.95245 0 1070300 -490.95263 -490.95263 -2.234607 -10.963234 10.133374 -5.8739605 -490.95263 0 1070400 -490.95264 -490.95264 -0.51167035 -1.8042168 0.23028656 0.038919159 -490.95264 0 1070500 -490.95264 -490.95264 0.063401843 0.035772233 0.39761662 -0.24318332 -490.95264 0 1070600 -490.95264 -490.95264 0.0044385359 0.0085409257 0.0047732891 1.3927425e-06 -490.95264 0 1070700 -490.95264 -490.95264 5.2882812e-06 9.1446915e-06 5.036197e-06 1.683955e-06 -490.95264 0 1070740 -490.95264 -490.95264 -9.3558403e-07 -6.6328098e-06 -1.9832358e-06 5.8092935e-06 -490.95264 0 Loop time of 21.9242 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 = -490.942990648 -490.952638596 -490.952638596 Force two-norm initial, final = 1.87053 7.22114e-09 Force max component initial, final = 1.71443 5.25306e-09 Final line search alpha, max atom move = 1 5.25306e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.205 | 19.205 | 19.205 | 0.0 | 87.60 Neigh | 1.2496 | 1.2496 | 1.2496 | 0.0 | 5.70 Comm | 0.49495 | 0.49495 | 0.49495 | 0.0 | 2.26 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.01 Other | | 0.973 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070740 -491.15502 -491.15502 -431.13984 448.92934 328.93955 -2071.2884 -491.15502 0 1070800 -491.16377 -491.16377 -140.18285 -57.337987 -191.42011 -171.79044 -491.16377 0 1070900 -491.1641 -491.1641 -6.6358777 -6.973946 -4.9240107 -8.0096765 -491.1641 0 1071000 -491.1641 -491.1641 -2.4369118 -0.80228311 -1.7849749 -4.7234774 -491.1641 0 1071100 -491.16411 -491.16411 0.53278444 -0.34138195 0.78194738 1.1577879 -491.16411 0 1071200 -491.16411 -491.16411 -0.12758431 -0.0041929751 0.45391684 -0.8324768 -491.16411 0 1071300 -491.16411 -491.16411 -0.01083992 -0.037139649 0.019010876 -0.014390986 -491.16411 0 1071400 -491.16411 -491.16411 -5.7745747e-05 -7.0073607e-05 6.5628719e-05 -0.00016879235 -491.16411 0 1071500 -491.16411 -491.16411 -8.9053839e-07 5.9473187e-06 -7.3715025e-06 -1.2474313e-06 -491.16411 0 1071552 -491.16411 -491.16411 1.9354455e-09 -1.544505e-08 2.6538072e-09 1.859758e-08 -491.16411 0 Loop time of 27.8861 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.155018312 -491.164105899 -491.164105899 Force two-norm initial, final = 1.78386 4.38299e-11 Force max component initial, final = 1.64082 1.4736e-11 Final line search alpha, max atom move = 1 1.4736e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.944 | 24.944 | 24.944 | 0.0 | 89.45 Neigh | 0.82122 | 0.82122 | 0.82122 | 0.0 | 2.94 Comm | 0.60885 | 0.60885 | 0.60885 | 0.0 | 2.18 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.08 Other | | 1.489 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 77 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 : 1071552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071552 -491.34973 -491.34973 -392.77675 273.97386 413.4436 -1865.7477 -491.34973 0 1071600 -491.35682 -491.35682 -90.213659 -107.75145 -164.47232 1.5827895 -491.35682 0 1071700 -491.35731 -491.35731 20.299113 18.56128 5.8377837 36.498275 -491.35731 0 1071800 -491.35732 -491.35732 1.9281877 -1.0020344 0.4451228 6.3414746 -491.35732 0 1071900 -491.35732 -491.35732 -0.79211227 -0.89559981 -0.61221947 -0.86851752 -491.35732 0 1072000 -491.35732 -491.35732 -0.58233105 -1.4922359 -0.0095452428 -0.24521205 -491.35732 0 1072100 -491.35732 -491.35732 -0.1619635 -0.19076288 -0.14330911 -0.15181852 -491.35732 0 1072200 -491.35732 -491.35732 -0.06237269 -0.13621239 0.071258581 -0.12216425 -491.35732 0 1072300 -491.35732 -491.35732 0.0016526988 0.0016787046 0.0020689283 0.0012104634 -491.35732 0 1072370 -491.35732 -491.35732 1.3818561e-05 2.1683265e-05 1.9927153e-05 -1.5473515e-07 -491.35732 0 Loop time of 28.6525 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.349725971 -491.357316957 -491.357316957 Force two-norm initial, final = 1.60722 1.23354e-07 Force max component initial, final = 1.47758 2.31975e-08 Final line search alpha, max atom move = 1 2.31975e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.425 | 25.425 | 25.425 | 0.0 | 88.74 Neigh | 1.334 | 1.334 | 1.334 | 0.0 | 4.66 Comm | 0.55385 | 0.55385 | 0.55385 | 0.0 | 1.93 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0019226 | 0.0019226 | 0.0019226 | 0.0 | 0.01 Other | | 1.337 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072370 -491.5147 -491.5147 -329.77673 60.448137 504.19389 -1553.9722 -491.5147 0 1072400 -491.51957 -491.51957 40.599066 25.283385 -7.8800133 104.39383 -491.51957 0 1072500 -491.5201 -491.5201 5.0143514 40.249212 -11.320876 -13.885282 -491.5201 0 1072600 -491.52011 -491.52011 -4.6764781 -3.4583075 5.1653318 -15.736459 -491.52011 0 1072700 -491.52011 -491.52011 -2.1553648 -1.2567991 -0.061549118 -5.1477462 -491.52011 0 1072800 -491.52012 -491.52012 -0.1787734 0.33586324 0.31856031 -1.1907438 -491.52012 0 1072900 -491.52012 -491.52012 -0.067544685 -0.13385994 -0.25880372 0.19002961 -491.52012 0 1073000 -491.52012 -491.52012 -0.12363852 0.068684975 0.1495372 -0.58913774 -491.52012 0 1073100 -491.52012 -491.52012 -0.01351619 -0.0066746295 -0.0099498758 -0.023924064 -491.52012 0 1073200 -491.52012 -491.52012 -2.9167444e-05 0.00071930499 -0.0010126794 0.00020587212 -491.52012 0 1073300 -491.52012 -491.52012 1.8336996e-06 9.2257437e-07 1.9731263e-06 2.6053982e-06 -491.52012 0 1073372 -491.52012 -491.52012 1.6917992e-09 1.1359056e-08 7.8640289e-09 -1.4147688e-08 -491.52012 0 Loop time of 34.4077 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.514702448 -491.520115879 -491.520115879 Force two-norm initial, final = 1.36021 1.92049e-11 Force max component initial, final = 1.23036 1.12038e-11 Final line search alpha, max atom move = 1 1.12038e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.067 | 31.067 | 31.067 | 0.0 | 90.29 Neigh | 1.0177 | 1.0177 | 1.0177 | 0.0 | 2.96 Comm | 0.55314 | 0.55314 | 0.55314 | 0.0 | 1.61 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.07 Other | | 1.746 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073372 -491.63917 -491.63917 -251.07137 -187.59514 597.9453 -1163.5643 -491.63917 0 1073400 -491.64191 -491.64191 121.2188 63.190591 22.722064 277.74376 -491.64191 0 1073500 -491.64228 -491.64228 11.088712 -4.9021616 17.39983 20.768467 -491.64228 0 1073600 -491.64229 -491.64229 -0.34199046 -0.46475947 0.21147468 -0.7726866 -491.64229 0 1073700 -491.64229 -491.64229 -0.022831185 -0.56805929 0.74977433 -0.2502086 -491.64229 0 1073800 -491.64229 -491.64229 -0.15295292 0.0027108128 -0.32493972 -0.13662987 -491.64229 0 1073900 -491.64229 -491.64229 0.016782072 -0.088447689 0.14021839 -0.0014244864 -491.64229 0 1074000 -491.64229 -491.64229 0.0094276565 0.044575309 -0.071351682 0.055059343 -491.64229 0 1074100 -491.64229 -491.64229 0.00033593133 0.00033266153 0.00033413648 0.00034099597 -491.64229 0 1074200 -491.64229 -491.64229 -2.4965733e-09 -7.0448092e-09 -2.0072871e-10 -2.4418204e-10 -491.64229 0 1074300 -491.64229 -491.64229 1.7581454e-09 3.0455289e-09 -3.6717466e-10 2.596082e-09 -491.64229 0 1074400 -491.64229 -491.64229 3.5361367e-09 3.4759487e-09 4.7159737e-09 2.4164878e-09 -491.64229 0 1074419 -491.64229 -491.64229 4.6586918e-09 -1.4612742e-10 1.9728342e-09 1.2149369e-08 -491.64229 0 Loop time of 35.9229 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.639173878 -491.642290101 -491.642290101 Force two-norm initial, final = 1.09266 1.00018e-11 Force max component initial, final = 0.921066 9.61891e-12 Final line search alpha, max atom move = 1 9.61891e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.829 | 32.829 | 32.829 | 0.0 | 91.39 Neigh | 0.90841 | 0.90841 | 0.90841 | 0.0 | 2.53 Comm | 0.59478 | 0.59478 | 0.59478 | 0.0 | 1.66 Output | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.00 Modify | 0.0024695 | 0.0024695 | 0.0024695 | 0.0 | 0.01 Other | | 1.588 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074419 -491.71633 -491.71633 -156.40131 -430.3108 675.72337 -714.6165 -491.71633 0 1074500 -491.71759 -491.71759 -2.39013 16.205024 25.657349 -49.032762 -491.71759 0 1074600 -491.71761 -491.71761 -1.4975397 -3.3813345 -4.6001872 3.4889026 -491.71761 0 1074700 -491.71761 -491.71761 0.92215462 1.3127811 0.33606145 1.1176213 -491.71761 0 1074800 -491.71761 -491.71761 0.016684525 0.086055906 -0.34195832 0.30595599 -491.71761 0 1074900 -491.71761 -491.71761 -0.081974564 0.044552899 -0.059278285 -0.23119831 -491.71761 0 1075000 -491.71761 -491.71761 -0.0039535263 -0.013774316 -0.014163516 0.016077253 -491.71761 0 1075100 -491.71761 -491.71761 -0.00096268782 -0.00020362036 -0.0018167972 -0.00086764591 -491.71761 0 1075200 -491.71761 -491.71761 -6.7331684e-08 -7.7466913e-08 -5.7636533e-08 -6.6891607e-08 -491.71761 0 1075237 -491.71761 -491.71761 1.8126826e-09 2.1600431e-12 2.1600962e-09 3.2757916e-09 -491.71761 0 Loop time of 27.7603 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.716325714 -491.717611274 -491.717611274 Force two-norm initial, final = 0.872193 2.07139e-11 Force max component initial, final = 0.5656 5.12867e-12 Final line search alpha, max atom move = 1 5.12867e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.593 | 25.593 | 25.593 | 0.0 | 92.19 Neigh | 0.51301 | 0.51301 | 0.51301 | 0.0 | 1.85 Comm | 0.47096 | 0.47096 | 0.47096 | 0.0 | 1.70 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0018902 | 0.0018902 | 0.0018902 | 0.0 | 0.01 Other | | 1.181 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 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 : 1075237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075237 -491.74504 -491.74504 -56.989845 -651.66729 737.59463 -256.89688 -491.74504 0 1075300 -491.74537 -491.74537 2.1484882 -3.9390299 7.4083803 2.976114 -491.74537 0 1075400 -491.74538 -491.74538 -0.64778036 3.8235132 -5.0167682 -0.75008607 -491.74538 0 1075500 -491.74538 -491.74538 -2.12494 -2.8615819 -0.058633851 -3.4546041 -491.74538 0 1075600 -491.74538 -491.74538 0.17650274 1.3179824 1.1659802 -1.9544544 -491.74538 0 1075700 -491.74538 -491.74538 0.0074807857 0.0031874053 0.013219059 0.0060358931 -491.74538 0 1075800 -491.74538 -491.74538 4.84139e-05 7.3726702e-05 0.00012242429 -5.0909291e-05 -491.74538 0 1075900 -491.74538 -491.74538 1.5133228e-06 5.1154671e-07 2.8031867e-06 1.2252349e-06 -491.74538 0 1076000 -491.74538 -491.74538 -2.8563131e-08 -5.4909947e-08 -3.8020208e-08 7.2407633e-09 -491.74538 0 1076100 -491.74538 -491.74538 4.3538462e-09 -4.1568142e-09 8.0344065e-09 9.1839464e-09 -491.74538 0 1076200 -491.74538 -491.74538 8.7389562e-09 1.6272476e-08 8.5813796e-09 1.3630127e-09 -491.74538 0 1076210 -491.74538 -491.74538 2.1477054e-09 4.6037883e-09 -1.96859e-09 3.8079178e-09 -491.74538 0 Loop time of 32.8578 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.74503512 -491.745376574 -491.745376574 Force two-norm initial, final = 0.808844 6.10618e-12 Force max component initial, final = 0.583734 3.64429e-12 Final line search alpha, max atom move = 1 3.64429e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.33 | 30.33 | 30.33 | 0.0 | 92.31 Neigh | 0.47986 | 0.47986 | 0.47986 | 0.0 | 1.46 Comm | 0.62173 | 0.62173 | 0.62173 | 0.0 | 1.89 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.0022769 | 0.0022769 | 0.0022769 | 0.0 | 0.01 Other | | 1.423 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 1076210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076210 -491.73024 -491.73024 29.233468 -820.39252 761.88717 146.20575 -491.73024 0 1076300 -491.73052 -491.73052 -0.39852354 -0.45220356 -0.63698209 -0.10638496 -491.73052 0 1076400 -491.73052 -491.73052 -1.2750432 -1.8454483 -0.50825255 -1.4714287 -491.73052 0 1076500 -491.73052 -491.73052 -0.10714718 -0.02454924 0.33218333 -0.62907563 -491.73052 0 1076600 -491.73052 -491.73052 -0.0023915361 -0.041096079 0.030328595 0.0035928753 -491.73052 0 1076700 -491.73052 -491.73052 -0.00014858607 -0.00057072675 -0.00034440849 0.00046937703 -491.73052 0 1076799 -491.73052 -491.73052 1.5143324e-06 1.8211e-06 1.853097e-06 8.6880002e-07 -491.73052 0 Loop time of 19.8796 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.730241412 -491.730521445 -491.730521445 Force two-norm initial, final = 0.894952 2.27513e-09 Force max component initial, final = 0.649239 1.46606e-09 Final line search alpha, max atom move = 1 1.46606e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.085 | 18.085 | 18.085 | 0.0 | 90.97 Neigh | 0.3485 | 0.3485 | 0.3485 | 0.0 | 1.75 Comm | 0.46099 | 0.46099 | 0.46099 | 0.0 | 2.32 Output | 0.01662 | 0.01662 | 0.01662 | 0.0 | 0.08 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.01 Other | | 0.9671 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 1076799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076799 -491.68145 -491.68145 101.09207 -924.54575 754.79079 473.03118 -491.68145 0 1076800 -491.68171 -491.68171 -126.6125 -90.197658 -42.154999 -247.48483 -491.68171 0 1076900 -491.68218 -491.68218 2.57027 -7.5466183 6.6018141 8.6556142 -491.68218 0 1077000 -491.68218 -491.68218 0.72901127 0.62788262 -0.017517802 1.576669 -491.68218 0 1077100 -491.68218 -491.68218 0.18237594 0.1305768 0.56671916 -0.15016814 -491.68218 0 1077200 -491.68218 -491.68218 0.051350953 0.065363501 0.046277204 0.042412154 -491.68218 0 1077300 -491.68218 -491.68218 -0.0001820792 0.0030679103 0.0030839623 -0.0066981102 -491.68218 0 1077400 -491.68218 -491.68218 1.1450316e-05 1.0771372e-05 1.4574253e-05 9.0053208e-06 -491.68218 0 1077500 -491.68218 -491.68218 -4.8460993e-06 -8.6223334e-06 2.0552189e-07 -6.1214864e-06 -491.68218 0 1077572 -491.68218 -491.68218 -3.9281947e-08 -9.7121538e-08 5.6672541e-08 -7.7396844e-08 -491.68218 0 Loop time of 26.1403 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 = energy tolerance Energy initial, next-to-last, final = -491.681446586 -491.682183621 -491.682183621 Force two-norm initial, final = 1.02443 1.12572e-10 Force max component initial, final = 0.731675 7.68942e-11 Final line search alpha, max atom move = 1 7.68942e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.863 | 23.863 | 23.863 | 0.0 | 91.29 Neigh | 0.33474 | 0.33474 | 0.33474 | 0.0 | 1.28 Comm | 0.49754 | 0.49754 | 0.49754 | 0.0 | 1.90 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 0.01 Other | | 1.443 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 1077572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077572 -491.61056 -491.61056 149.35836 -956.48416 714.11821 690.44103 -491.61056 0 1077600 -491.61171 -491.61171 -67.669095 -105.65057 -69.636692 -27.720019 -491.61171 0 1077700 -491.61182 -491.61182 -0.64456885 1.208391 -5.1254418 1.9833442 -491.61182 0 1077800 -491.61182 -491.61182 -0.18679827 -0.70788956 0.038226071 0.10926868 -491.61182 0 1077900 -491.61182 -491.61182 -0.007360634 -0.013423125 -0.048407137 0.03974836 -491.61182 0 1078000 -491.61182 -491.61182 -2.6303366e-07 -5.1051074e-05 4.6337198e-05 3.9247755e-06 -491.61182 0 1078100 -491.61182 -491.61182 2.2571094e-08 -2.0398503e-09 4.0473494e-08 2.9279638e-08 -491.61182 0 1078123 -491.61182 -491.61182 -1.6578628e-08 -1.1251373e-08 -3.2138836e-08 -6.3456753e-09 -491.61182 0 Loop time of 18.8508 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.610562342 -491.611820973 -491.611820973 Force two-norm initial, final = 1.1075 3.14351e-11 Force max component initial, final = 0.756994 2.54307e-11 Final line search alpha, max atom move = 1 2.54307e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.226 | 17.226 | 17.226 | 0.0 | 91.38 Neigh | 0.45143 | 0.45143 | 0.45143 | 0.0 | 2.39 Comm | 0.43496 | 0.43496 | 0.43496 | 0.0 | 2.31 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.021656 | 0.021656 | 0.021656 | 0.0 | 0.11 Other | | 0.7167 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078123 -491.5296 -491.5296 173.2019 -920.07931 644.88385 794.80117 -491.5296 0 1078200 -491.53112 -491.53112 4.1090292 3.6087062 1.5566206 7.1617608 -491.53112 0 1078300 -491.53114 -491.53114 0.24647172 -1.6093006 1.6437366 0.70497919 -491.53114 0 1078400 -491.53114 -491.53114 0.21470658 0.12475937 0.28693517 0.2324252 -491.53114 0 1078500 -491.53114 -491.53114 0.0041433821 0.057883909 0.0083139325 -0.053767695 -491.53114 0 1078600 -491.53114 -491.53114 0.00050760161 0.00098543502 0.0025053312 -0.0019679614 -491.53114 0 1078700 -491.53114 -491.53114 3.2982985e-07 -3.7801345e-06 4.241572e-06 5.2805211e-07 -491.53114 0 1078725 -491.53114 -491.53114 -3.0290455e-07 -3.904115e-07 -1.4216296e-07 -3.7613918e-07 -491.53114 0 Loop time of 20.8827 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.529602768 -491.531135777 -491.531135777 Force two-norm initial, final = 1.11045 4.87906e-10 Force max component initial, final = 0.728242 3.09149e-10 Final line search alpha, max atom move = 1 3.09149e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.634 | 18.634 | 18.634 | 0.0 | 89.23 Neigh | 0.7952 | 0.7952 | 0.7952 | 0.0 | 3.81 Comm | 0.37013 | 0.37013 | 0.37013 | 0.0 | 1.77 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.01 Other | | 1.081 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 1078725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078725 -491.44925 -491.44925 177.18015 -823.04745 553.59694 800.99095 -491.44925 0 1078800 -491.45069 -491.45069 11.228035 21.632207 7.1750223 4.8768761 -491.45069 0 1078900 -491.45072 -491.45072 -3.7404503 -9.1041655 -1.8349883 -0.28219721 -491.45072 0 1079000 -491.45072 -491.45072 0.63168341 -1.3671748 1.5869761 1.6752489 -491.45072 0 1079100 -491.45072 -491.45072 0.05059497 -0.032808508 -0.13553557 0.32012899 -491.45072 0 1079200 -491.45072 -491.45072 0.001503884 0.0029902105 0.0050756454 -0.0035542038 -491.45072 0 1079300 -491.45072 -491.45072 0.00024386008 0.00018791044 0.00015868492 0.00038498487 -491.45072 0 1079400 -491.45072 -491.45072 9.3828471e-06 6.1824567e-05 -3.7427592e-05 3.7515663e-06 -491.45072 0 1079500 -491.45072 -491.45072 -7.3378485e-09 -2.2932663e-08 2.0744438e-09 -1.1553259e-09 -491.45072 0 1079585 -491.45072 -491.45072 -3.0698685e-09 -2.7307733e-09 -4.5006338e-09 -1.9781984e-09 -491.45072 0 Loop time of 29.6538 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 = -491.449249888 -491.450722829 -491.450722829 Force two-norm initial, final = 1.03183 7.72103e-12 Force max component initial, final = 0.651505 3.56225e-12 Final line search alpha, max atom move = 1 3.56225e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.55 | 26.55 | 26.55 | 0.0 | 89.53 Neigh | 1.0785 | 1.0785 | 1.0785 | 0.0 | 3.64 Comm | 0.65357 | 0.65357 | 0.65357 | 0.0 | 2.20 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0020044 | 0.0020044 | 0.0020044 | 0.0 | 0.01 Other | | 1.369 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079585 -491.37814 -491.37814 152.27097 -688.70839 441.90765 703.61366 -491.37814 0 1079600 -491.37912 -491.37912 -12.567621 -6.6528096 -11.433006 -19.617049 -491.37912 0 1079700 -491.37927 -491.37927 2.3321859 8.1584614 -1.0947968 -0.06710688 -491.37927 0 1079800 -491.37927 -491.37927 0.81202211 4.7819883 -1.5189496 -0.82697242 -491.37927 0 1079900 -491.37927 -491.37927 0.39714526 -0.71551759 1.5308706 0.37608282 -491.37927 0 1080000 -491.37927 -491.37927 0.030243092 0.042464212 0.036043193 0.012221872 -491.37927 0 1080100 -491.37927 -491.37927 0.00054065845 0.0016976199 0.00021759472 -0.00029323933 -491.37927 0 1080200 -491.37927 -491.37927 5.7199455e-06 -3.7489128e-05 1.3953806e-05 4.0695159e-05 -491.37927 0 1080300 -491.37927 -491.37927 8.8086094e-07 1.2711267e-06 1.000146e-06 3.7131019e-07 -491.37927 0 1080400 -491.37927 -491.37927 -2.4258195e-09 -9.6153343e-10 -3.78057e-09 -2.5353551e-09 -491.37927 0 1080425 -491.37927 -491.37927 3.6071121e-10 3.1625772e-09 6.9790582e-10 -2.7783494e-09 -491.37927 0 Loop time of 28.476 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.37814171 -491.379274414 -491.379274414 Force two-norm initial, final = 0.875337 7.08398e-12 Force max component initial, final = 0.557021 2.50451e-12 Final line search alpha, max atom move = 1 2.50451e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.026 | 26.026 | 26.026 | 0.0 | 91.40 Neigh | 0.5966 | 0.5966 | 0.5966 | 0.0 | 2.10 Comm | 0.6418 | 0.6418 | 0.6418 | 0.0 | 2.25 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.0019593 | 0.0019593 | 0.0019593 | 0.0 | 0.01 Other | | 1.209 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080425 -491.32273 -491.32273 120.99267 -514.34985 323.26978 554.0581 -491.32273 0 1080500 -491.3234 -491.3234 -8.1137631 -35.362414 -0.75385188 11.774976 -491.3234 0 1080600 -491.32341 -491.32341 -1.5594437 -4.7212483 3.0120825 -2.9691654 -491.32341 0 1080700 -491.32341 -491.32341 -0.91343718 0.1308703 -2.2610756 -0.6101062 -491.32341 0 1080800 -491.32341 -491.32341 0.34799313 0.39672473 0.29227502 0.35497965 -491.32341 0 1080887 -491.32341 -491.32341 -0.00048277465 -0.00040848638 -0.00054251377 -0.0004973238 -491.32341 0 Loop time of 15.8392 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.322726989 -491.323413753 -491.323413753 Force two-norm initial, final = 0.667809 9.85644e-07 Force max component initial, final = 0.438664 4.29507e-07 Final line search alpha, max atom move = 1 4.29507e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.168 | 14.168 | 14.168 | 0.0 | 89.45 Neigh | 0.65894 | 0.65894 | 0.65894 | 0.0 | 4.16 Comm | 0.25365 | 0.25365 | 0.25365 | 0.0 | 1.60 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.01742 | 0.01742 | 0.01742 | 0.0 | 0.11 Other | | 0.7407 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080887 -491.28739 -491.28739 77.839133 -319.0348 198.07372 354.47848 -491.28739 0 1080900 -491.28763 -491.28763 -20.892822 -20.64357 56.8273 -98.862196 -491.28763 0 1081000 -491.28767 -491.28767 -0.12614336 10.20543 -0.45408619 -10.129774 -491.28767 0 1081100 -491.28767 -491.28767 -0.16298783 -0.24320587 0.34108141 -0.58683904 -491.28767 0 1081200 -491.28767 -491.28767 -0.19775699 -0.14021388 -0.25508826 -0.19796883 -491.28767 0 1081300 -491.28767 -491.28767 -0.0022206173 -0.0013323042 -0.002939233 -0.0023903147 -491.28767 0 1081400 -491.28767 -491.28767 -7.70532e-05 -7.223768e-05 -0.00016612496 7.2030378e-06 -491.28767 0 1081500 -491.28767 -491.28767 -4.3578019e-05 -3.2541244e-05 -4.4950066e-05 -5.3242747e-05 -491.28767 0 1081600 -491.28767 -491.28767 2.5259147e-07 3.6239733e-07 2.2199127e-07 1.7338582e-07 -491.28767 0 1081700 -491.28767 -491.28767 7.0162003e-09 9.3164696e-09 1.1456066e-08 2.7606537e-10 -491.28767 0 1081749 -491.28767 -491.28767 1.6215589e-08 2.683021e-08 1.1755573e-08 1.0060985e-08 -491.28767 0 Loop time of 28.899 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 = -491.287389063 -491.287672267 -491.287672267 Force two-norm initial, final = 0.419971 3.09517e-11 Force max component initial, final = 0.280671 2.1247e-11 Final line search alpha, max atom move = 1 2.1247e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.751 | 26.751 | 26.751 | 0.0 | 92.57 Neigh | 0.31053 | 0.31053 | 0.31053 | 0.0 | 1.07 Comm | 0.70618 | 0.70618 | 0.70618 | 0.0 | 2.44 Output | 0.016856 | 0.016856 | 0.016856 | 0.0 | 0.06 Modify | 0.0020442 | 0.0020442 | 0.0020442 | 0.0 | 0.01 Other | | 1.112 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 1081749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081749 -491.27469 -491.27469 25.946288 -115.40476 67.373172 125.87045 -491.27469 0 1081800 -491.27473 -491.27473 -2.246955 -5.8977754 -0.80938729 -0.033702438 -491.27473 0 1081900 -491.27473 -491.27473 -0.13175459 -2.0936056 -0.27822216 1.976564 -491.27473 0 1082000 -491.27473 -491.27473 1.04398 0.94705381 0.31705144 1.8678349 -491.27473 0 1082100 -491.27473 -491.27473 -0.1487882 -0.29648018 -0.11211401 -0.037770409 -491.27473 0 1082200 -491.27473 -491.27473 -0.012846122 -0.010872151 -0.016395785 -0.011270431 -491.27473 0 1082213 -491.27473 -491.27473 0.0055178423 0.0099734742 0.0022665768 0.0043134758 -491.27473 0 Loop time of 15.6366 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.274690086 -491.274734382 -491.274734382 Force two-norm initial, final = 0.150256 8.86866e-06 Force max component initial, final = 0.099667 7.89765e-06 Final line search alpha, max atom move = 1 7.89765e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.188 | 14.188 | 14.188 | 0.0 | 90.74 Neigh | 0.30716 | 0.30716 | 0.30716 | 0.0 | 1.96 Comm | 0.30486 | 0.30486 | 0.30486 | 0.0 | 1.95 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.01 Other | | 0.8348 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082213 -491.28552 -491.28552 -21.944563 98.863792 -59.105596 -105.59188 -491.28552 0 1082300 -491.28556 -491.28556 -3.384339 -7.5307053 1.6645938 -4.2869054 -491.28556 0 1082400 -491.28556 -491.28556 0.18717842 -0.30715232 1.1836238 -0.31493617 -491.28556 0 1082500 -491.28556 -491.28556 -0.47672496 -1.1648766 0.60812951 -0.87342778 -491.28556 0 1082600 -491.28556 -491.28556 -0.084819252 -0.099113071 -0.084291562 -0.071053121 -491.28556 0 1082700 -491.28556 -491.28556 -0.00057019053 0.0014027791 -0.0020492273 -0.0010641234 -491.28556 0 1082800 -491.28556 -491.28556 -2.2151419e-07 2.4356725e-06 2.8313408e-06 -5.9315559e-06 -491.28556 0 1082900 -491.28556 -491.28556 2.1449734e-08 2.147624e-08 4.4783708e-08 -1.9107462e-09 -491.28556 0 1083000 -491.28556 -491.28556 -1.5994033e-09 -1.6581553e-08 5.5939911e-08 -4.4156568e-08 -491.28556 0 1083051 -491.28556 -491.28556 -6.4356375e-09 -1.1187169e-08 -3.1241478e-09 -4.9955953e-09 -491.28556 0 Loop time of 27.9293 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.285523064 -491.28555675 -491.28555675 Force two-norm initial, final = 0.128136 1.26115e-11 Force max component initial, final = 0.0836114 8.85798e-12 Final line search alpha, max atom move = 1 8.85798e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.716 | 25.716 | 25.716 | 0.0 | 92.08 Neigh | 0.19825 | 0.19825 | 0.19825 | 0.0 | 0.71 Comm | 0.59593 | 0.59593 | 0.59593 | 0.0 | 2.13 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 0.01 Other | | 1.416 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083051 -491.31907 -491.31907 -68.957213 303.77626 -183.59075 -327.05715 -491.31907 0 1083100 -491.31931 -491.31931 6.0089181 -1.7915604 10.432365 9.3859494 -491.31931 0 1083200 -491.31932 -491.31932 1.8680336 1.2810092 -0.26468766 4.5877794 -491.31932 0 1083300 -491.31932 -491.31932 -0.57660261 -0.81874817 0.093560905 -1.0046206 -491.31932 0 1083400 -491.31932 -491.31932 0.057942205 0.12364432 0.21661897 -0.16643668 -491.31932 0 1083500 -491.31932 -491.31932 -0.00019984562 2.5184758e-05 -0.00084432901 0.00021960739 -491.31932 0 1083600 -491.31932 -491.31932 -1.6423169e-07 -1.7686908e-07 -1.3157805e-07 -1.8424796e-07 -491.31932 0 1083700 -491.31932 -491.31932 1.5759281e-07 2.3892815e-07 2.0318732e-08 2.1353154e-07 -491.31932 0 1083800 -491.31932 -491.31932 -4.1505776e-10 -5.6922154e-09 1.4215639e-09 3.0254782e-09 -491.31932 0 1083900 -491.31932 -491.31932 -3.0050568e-09 -1.35627e-09 -5.9849653e-09 -1.6739351e-09 -491.31932 0 1083912 -491.31932 -491.31932 -9.4262793e-09 -2.4261775e-09 -2.0995639e-08 -4.8570215e-09 -491.31932 0 Loop time of 28.9633 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.319071513 -491.31932186 -491.31932186 Force two-norm initial, final = 0.392557 1.74483e-11 Force max component initial, final = 0.258972 1.66252e-11 Final line search alpha, max atom move = 1 1.66252e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.496 | 26.496 | 26.496 | 0.0 | 91.48 Neigh | 0.46487 | 0.46487 | 0.46487 | 0.0 | 1.61 Comm | 0.56844 | 0.56844 | 0.56844 | 0.0 | 1.96 Output | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.00 Modify | 0.018349 | 0.018349 | 0.018349 | 0.0 | 0.06 Other | | 1.415 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 1083912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083912 -491.37288 -491.37288 -108.57603 495.96197 -302.99049 -518.69958 -491.37288 0 1084000 -491.3735 -491.3735 -3.4062373 -3.9815306 -2.6734116 -3.5637697 -491.3735 0 1084100 -491.37351 -491.37351 -1.2177233 -1.9640492 -0.47252674 -1.2165938 -491.37351 0 1084200 -491.37351 -491.37351 -1.3846362 -1.8550032 -1.3961099 -0.90279565 -491.37351 0 1084300 -491.37351 -491.37351 0.16132943 0.22467018 0.27856792 -0.019249829 -491.37351 0 1084400 -491.37351 -491.37351 0.018195754 0.091116843 0.036634403 -0.073163982 -491.37351 0 1084500 -491.37351 -491.37351 0.00086489639 0.003689538 0.00080005975 -0.0018949085 -491.37351 0 1084564 -491.37351 -491.37351 0.0012568458 0.011849315 -0.0033248034 -0.0047539746 -491.37351 0 Loop time of 22.1973 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 = -491.372877075 -491.373509658 -491.373509658 Force two-norm initial, final = 0.632808 1.09305e-05 Force max component initial, final = 0.410702 9.37995e-06 Final line search alpha, max atom move = 1 9.37995e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.001 | 20.001 | 20.001 | 0.0 | 90.10 Neigh | 0.63736 | 0.63736 | 0.63736 | 0.0 | 2.87 Comm | 0.44656 | 0.44656 | 0.44656 | 0.0 | 2.01 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.01 Other | | 1.111 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084564 -491.44271 -491.44271 -145.04828 660.28257 -419.2391 -676.18831 -491.44271 0 1084600 -491.4437 -491.4437 17.875252 10.618147 35.992556 7.0150551 -491.4437 0 1084700 -491.44378 -491.44378 0.54074209 1.232226 5.1567098 -4.7667095 -491.44378 0 1084800 -491.44378 -491.44378 0.31687709 1.3181933 -1.0436507 0.67608861 -491.44378 0 1084900 -491.44378 -491.44378 0.25677138 0.44397089 0.39529706 -0.0689538 -491.44378 0 1085000 -491.44378 -491.44378 -0.0040106963 -0.0080054287 0.031574583 -0.035601243 -491.44378 0 1085100 -491.44378 -491.44378 -0.0013331819 -0.00029265744 -0.0019253396 -0.0017815486 -491.44378 0 1085200 -491.44378 -491.44378 -3.1847867e-07 2.2461051e-06 -4.7829164e-06 1.5813753e-06 -491.44378 0 1085300 -491.44378 -491.44378 9.3843659e-09 5.3245714e-08 -3.683978e-08 1.1747164e-08 -491.44378 0 1085400 -491.44378 -491.44378 1.2013601e-08 8.9535303e-09 1.2892088e-08 1.4195186e-08 -491.44378 0 1085430 -491.44378 -491.44378 5.9217043e-10 -1.6260532e-09 4.9761574e-09 -1.5735929e-09 -491.44378 0 Loop time of 29.1302 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.442709255 -491.44377957 -491.44377957 Force two-norm initial, final = 0.838592 6.24687e-12 Force max component initial, final = 0.535364 3.94006e-12 Final line search alpha, max atom move = 1 3.94006e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.654 | 26.654 | 26.654 | 0.0 | 91.50 Neigh | 0.4905 | 0.4905 | 0.4905 | 0.0 | 1.68 Comm | 0.49614 | 0.49614 | 0.49614 | 0.0 | 1.70 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.00 Modify | 0.022363 | 0.022363 | 0.022363 | 0.0 | 0.08 Other | | 1.467 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085430 -491.52223 -491.52223 -164.4698 795.79349 -525.91893 -763.28396 -491.52223 0 1085500 -491.52361 -491.52361 9.2481559 -5.0052605 3.2206793 29.529049 -491.52361 0 1085600 -491.52364 -491.52364 -0.028013401 -1.8624943 1.4815253 0.29692881 -491.52364 0 1085700 -491.52364 -491.52364 0.019515895 -0.022082658 -0.046455039 0.12708538 -491.52364 0 1085800 -491.52364 -491.52364 0.1080466 -0.0099470697 0.177355 0.15673187 -491.52364 0 1085900 -491.52364 -491.52364 0.00016514598 -0.00065278852 0.0018434259 -0.00069519947 -491.52364 0 1086000 -491.52364 -491.52364 3.2619316e-05 1.5795232e-05 0.000104905 -2.2842288e-05 -491.52364 0 1086100 -491.52364 -491.52364 4.6472315e-06 -1.5382238e-05 1.9772555e-05 9.5513781e-06 -491.52364 0 1086161 -491.52364 -491.52364 -5.9688327e-07 -3.6360254e-07 -3.7055409e-07 -1.0564932e-06 -491.52364 0 Loop time of 24.7602 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 = energy tolerance Energy initial, next-to-last, final = -491.522234947 -491.523642562 -491.523642562 Force two-norm initial, final = 0.988883 1.25273e-09 Force max component initial, final = 0.630005 8.36477e-10 Final line search alpha, max atom move = 1 8.36477e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.322 | 22.322 | 22.322 | 0.0 | 90.15 Neigh | 0.58537 | 0.58537 | 0.58537 | 0.0 | 2.36 Comm | 0.52344 | 0.52344 | 0.52344 | 0.0 | 2.11 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.022104 | 0.022104 | 0.022104 | 0.0 | 0.09 Other | | 1.307 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 1086161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086161 -491.60308 -491.60308 -167.19718 888.07898 -618.00575 -771.66479 -491.60308 0 1086200 -491.60451 -491.60451 -35.178216 -24.794772 -12.145821 -68.594055 -491.60451 0 1086300 -491.60457 -491.60457 0.34123707 0.41305923 -0.8701395 1.4807915 -491.60457 0 1086400 -491.60458 -491.60458 0.33606344 -0.087361743 1.0220481 0.073503911 -491.60458 0 1086500 -491.60458 -491.60458 0.061869136 0.040061785 0.021506898 0.12403873 -491.60458 0 1086600 -491.60458 -491.60458 0.0045426638 0.0058886064 0.016945259 -0.009205874 -491.60458 0 1086670 -491.60458 -491.60458 9.544155e-07 -3.0446849e-06 -2.1930365e-06 8.1009679e-06 -491.60458 0 Loop time of 17.481 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.603081647 -491.604576228 -491.604576228 Force two-norm initial, final = 1.07248 1.14349e-08 Force max component initial, final = 0.702995 6.41333e-09 Final line search alpha, max atom move = 1 6.41333e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.564 | 15.564 | 15.564 | 0.0 | 89.03 Neigh | 0.61288 | 0.61288 | 0.61288 | 0.0 | 3.51 Comm | 0.43949 | 0.43949 | 0.43949 | 0.0 | 2.51 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.01 Other | | 0.8632 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086670 -491.67483 -491.67483 -145.00618 931.01173 -686.65181 -679.37845 -491.67483 0 1086700 -491.67595 -491.67595 30.226144 8.5027682 98.612564 -16.4369 -491.67595 0 1086800 -491.67609 -491.67609 4.502366 7.9733616 3.2139594 2.319777 -491.67609 0 1086900 -491.67609 -491.67609 0.68024866 0.47051316 0.28466561 1.2855672 -491.67609 0 1087000 -491.67609 -491.67609 0.34100404 0.25561412 0.3699006 0.39749739 -491.67609 0 1087100 -491.67609 -491.67609 -0.10895139 -0.10466574 -0.10735016 -0.11483826 -491.67609 0 1087200 -491.67609 -491.67609 -0.044031296 -0.099858123 0.03995179 -0.072187555 -491.67609 0 1087300 -491.67609 -491.67609 -0.0082311092 0.018521338 -0.023294039 -0.019920626 -491.67609 0 1087352 -491.67609 -491.67609 -0.0031012435 -0.0080576028 -0.00061624954 -0.00062987828 -491.67609 0 Loop time of 23.3267 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.674833703 -491.676086283 -491.676086283 Force two-norm initial, final = 1.07787 1.89862e-05 Force max component initial, final = 0.736909 6.37477e-06 Final line search alpha, max atom move = 1 6.37477e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.914 | 20.914 | 20.914 | 0.0 | 89.66 Neigh | 0.64444 | 0.64444 | 0.64444 | 0.0 | 2.76 Comm | 0.42611 | 0.42611 | 0.42611 | 0.0 | 1.83 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.01795 | 0.01795 | 0.01795 | 0.0 | 0.08 Other | | 1.324 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087352 -491.72576 -491.72576 -105.29991 907.4232 -738.10743 -485.21551 -491.72576 0 1087400 -491.72649 -491.72649 -7.4861703 0.36714345 13.443476 -36.26913 -491.72649 0 1087500 -491.72652 -491.72652 5.4623436 1.1904948 4.4846888 10.711847 -491.72652 0 1087600 -491.72652 -491.72652 0.30691324 3.4804932 -2.2478898 -0.31186367 -491.72652 0 1087700 -491.72653 -491.72653 -0.15813292 -0.18082377 0.6372147 -0.93078968 -491.72653 0 1087800 -491.72653 -491.72653 -0.22363937 -0.027225683 -0.46746753 -0.17622491 -491.72653 0 1087900 -491.72653 -491.72653 -0.0019729703 0.0024152832 -0.0027345151 -0.005599679 -491.72653 0 1088000 -491.72653 -491.72653 -0.00023639585 0.00012457742 -0.00013769806 -0.00069606691 -491.72653 0 1088100 -491.72653 -491.72653 -6.1757263e-07 -6.9503731e-07 -4.6292593e-07 -6.9475466e-07 -491.72653 0 1088200 -491.72653 -491.72653 4.0861485e-09 9.6193688e-09 -7.9540288e-09 1.0593105e-08 -491.72653 0 1088245 -491.72653 -491.72653 1.6330559e-08 7.786079e-09 2.3104072e-08 1.8101527e-08 -491.72653 0 Loop time of 30.2991 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.725762272 -491.72652528 -491.72652528 Force two-norm initial, final = 1.01099 2.648e-11 Force max component initial, final = 0.718178 1.82901e-11 Final line search alpha, max atom move = 1 1.82901e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.779 | 27.779 | 27.779 | 0.0 | 91.68 Neigh | 0.71235 | 0.71235 | 0.71235 | 0.0 | 2.35 Comm | 0.57953 | 0.57953 | 0.57953 | 0.0 | 1.91 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.00 Modify | 0.018388 | 0.018388 | 0.018388 | 0.0 | 0.06 Other | | 1.209 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 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 : 1088245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088245 -491.74407 -491.74407 -35.88489 819.46656 -755.38726 -171.73397 -491.74407 0 1088300 -491.74436 -491.74436 -1.0742392 -1.1673212 0.97660075 -3.0319971 -491.74436 0 1088400 -491.74437 -491.74437 -1.1395038 -1.3624231 3.053856 -5.1099443 -491.74437 0 1088500 -491.74437 -491.74437 0.24845104 0.47639987 0.36072536 -0.091772116 -491.74437 0 1088600 -491.74437 -491.74437 0.011840274 0.013168715 0.0075856271 0.014766481 -491.74437 0 1088700 -491.74437 -491.74437 0.0021550345 0.00072049292 0.0075604335 -0.0018158228 -491.74437 0 1088800 -491.74437 -491.74437 1.3826227e-05 0.00016050416 3.0138974e-05 -0.00014916445 -491.74437 0 1088900 -491.74437 -491.74437 6.9599337e-08 4.897503e-07 -4.2875281e-07 1.4780052e-07 -491.74437 0 1088934 -491.74437 -491.74437 -3.5310544e-09 1.3613357e-07 2.8148927e-07 -4.28216e-07 -491.74437 0 Loop time of 23.1469 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 = -491.744070145 -491.744368451 -491.744368451 Force two-norm initial, final = 0.89412 4.49388e-10 Force max component initial, final = 0.648526 3.389e-10 Final line search alpha, max atom move = 1 3.389e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.14 | 21.14 | 21.14 | 0.0 | 91.33 Neigh | 0.31008 | 0.31008 | 0.31008 | 0.0 | 1.34 Comm | 0.37014 | 0.37014 | 0.37014 | 0.0 | 1.60 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.01 Other | | 1.325 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 1088934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088934 -491.71987 -491.71987 51.424408 669.26611 -742.71776 227.72487 -491.71987 0 1089000 -491.72017 -491.72017 1.532192 0.24801283 1.7053063 2.643257 -491.72017 0 1089100 -491.72018 -491.72018 -0.35563302 1.3136939 -4.9337065 2.5531136 -491.72018 0 1089200 -491.72018 -491.72018 -0.0047270281 0.092073605 -0.096511023 -0.0097436665 -491.72018 0 1089300 -491.72018 -491.72018 0.080587536 0.0060870607 0.15570066 0.079974885 -491.72018 0 1089400 -491.72018 -491.72018 -9.7220329e-05 3.8667402e-05 -0.00025142416 -7.8904227e-05 -491.72018 0 1089500 -491.72018 -491.72018 -5.066675e-07 5.1016709e-06 -5.2904654e-06 -1.331208e-06 -491.72018 0 1089600 -491.72018 -491.72018 2.3651026e-08 -8.9914869e-08 1.7388717e-08 1.4347923e-07 -491.72018 0 1089700 -491.72018 -491.72018 -1.5869769e-09 -5.1570308e-09 -8.087714e-09 8.483814e-09 -491.72018 0 1089708 -491.72018 -491.72018 -1.8984462e-08 -1.6731838e-08 -1.3161666e-08 -2.7059883e-08 -491.72018 0 Loop time of 25.7802 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.719865633 -491.720176583 -491.720176583 Force two-norm initial, final = 0.81464 3.06238e-11 Force max component initial, final = 0.587775 2.14141e-11 Final line search alpha, max atom move = 1 2.14141e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.93 | 23.93 | 23.93 | 0.0 | 92.82 Neigh | 0.23041 | 0.23041 | 0.23041 | 0.0 | 0.89 Comm | 0.66391 | 0.66391 | 0.66391 | 0.0 | 2.58 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.00 Modify | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 0.01 Other | | 0.9534 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089708 -491.64747 -491.64747 152.15465 456.92185 -698.08048 697.62259 -491.64747 0 1089800 -491.64866 -491.64866 11.417157 -0.69589491 26.668224 8.2791436 -491.64866 0 1089900 -491.64867 -491.64867 4.075478 -1.7093565 4.4593889 9.4764017 -491.64867 0 1090000 -491.64867 -491.64867 -0.20962074 -0.10405593 -0.21921384 -0.30559246 -491.64867 0 1090100 -491.64867 -491.64867 0.072775779 0.043239506 0.025066382 0.15002145 -491.64867 0 1090200 -491.64867 -491.64867 5.5317725e-05 0.00020434593 -5.1929459e-05 1.3536708e-05 -491.64867 0 1090220 -491.64867 -491.64867 5.7271488e-05 7.6768445e-05 4.80661e-05 4.6979918e-05 -491.64867 0 Loop time of 17.4426 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.647469574 -491.648671335 -491.648671335 Force two-norm initial, final = 0.882208 1.20252e-07 Force max component initial, final = 0.552465 6.07501e-08 Final line search alpha, max atom move = 1 6.07501e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.5 | 15.5 | 15.5 | 0.0 | 88.87 Neigh | 0.61315 | 0.61315 | 0.61315 | 0.0 | 3.52 Comm | 0.33733 | 0.33733 | 0.33733 | 0.0 | 1.93 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.01 Other | | 0.9903 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090220 -491.52706 -491.52706 249.93349 209.08925 -631.41176 1172.123 -491.52706 0 1090300 -491.53005 -491.53005 23.420438 43.418777 7.1279398 19.714597 -491.53005 0 1090400 -491.5301 -491.5301 -0.66963239 -0.40041331 -2.3916547 0.7831708 -491.5301 0 1090500 -491.5301 -491.5301 -0.47373499 -1.4142469 -0.34255392 0.33559587 -491.5301 0 1090600 -491.5301 -491.5301 -0.18574809 -0.12499795 -0.22397017 -0.20827616 -491.5301 0 1090700 -491.5301 -491.5301 -0.012094037 -0.034560687 -0.00081769706 -0.00090372554 -491.5301 0 1090800 -491.5301 -491.5301 -0.00031118008 -0.0011841268 0.00050021298 -0.00024962642 -491.5301 0 1090900 -491.5301 -491.5301 -7.3665237e-06 -2.2241595e-05 6.0063869e-06 -5.8643635e-06 -491.5301 0 1091000 -491.5301 -491.5301 1.7741382e-08 -1.4799714e-07 2.3930536e-07 -3.8084078e-08 -491.5301 0 1091071 -491.5301 -491.5301 8.5811098e-09 1.4235251e-08 1.2063036e-08 -5.549581e-10 -491.5301 0 Loop time of 29.0861 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.527057544 -491.530104539 -491.530104539 Force two-norm initial, final = 1.11411 1.93319e-11 Force max component initial, final = 0.927704 1.12679e-11 Final line search alpha, max atom move = 1 1.12679e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.085 | 26.085 | 26.085 | 0.0 | 89.68 Neigh | 1.0124 | 1.0124 | 1.0124 | 0.0 | 3.48 Comm | 0.52517 | 0.52517 | 0.52517 | 0.0 | 1.81 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.08 Other | | 1.44 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091071 -491.36483 -491.36483 339.48552 -46.21418 -544.37108 1609.0418 -491.36483 0 1091100 -491.36986 -491.36986 -34.396064 -52.154773 -45.212574 -5.8208459 -491.36986 0 1091200 -491.3703 -491.3703 3.2791294 -0.49474466 9.7502572 0.58187558 -491.3703 0 1091300 -491.3703 -491.3703 -0.33597896 -0.14367721 -0.96184475 0.097585081 -491.3703 0 1091400 -491.3703 -491.3703 0.043816078 0.40540374 0.27361173 -0.54756724 -491.3703 0 1091500 -491.3703 -491.3703 -0.0023726202 -0.022420535 0.026881075 -0.011578401 -491.3703 0 1091600 -491.3703 -491.3703 -4.3741624e-07 -7.1120147e-06 2.1232404e-06 3.6765256e-06 -491.3703 0 1091689 -491.3703 -491.3703 -3.5651474e-08 -4.8679919e-08 -2.6978042e-08 -3.1296461e-08 -491.3703 0 Loop time of 21.1647 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.364831316 -491.370301667 -491.370301667 Force two-norm initial, final = 1.41464 6.88753e-11 Force max component initial, final = 1.27369 3.85445e-11 Final line search alpha, max atom move = 1 3.85445e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.144 | 19.144 | 19.144 | 0.0 | 90.45 Neigh | 0.59697 | 0.59697 | 0.59697 | 0.0 | 2.82 Comm | 0.50755 | 0.50755 | 0.50755 | 0.0 | 2.40 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.01 Other | | 0.914 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091689 -491.1714 -491.1714 413.3197 -278.21088 -452.65389 1970.8239 -491.1714 0 1091700 -491.17773 -491.17773 -19.688905 302.72623 -485.43609 123.64315 -491.17773 0 1091800 -491.17924 -491.17924 7.1665611 28.523382 -15.746978 8.7232789 -491.17924 0 1091900 -491.17924 -491.17924 0.2396004 -3.670281 1.535349 2.8537332 -491.17924 0 1092000 -491.17925 -491.17925 1.0302133 2.9286059 3.869093 -3.7070589 -491.17925 0 1092100 -491.17925 -491.17925 0.2673908 0.18560852 0.27077578 0.34578808 -491.17925 0 1092200 -491.17925 -491.17925 0.0024998046 0.27013905 0.027285311 -0.28992494 -491.17925 0 1092300 -491.17925 -491.17925 -0.0015322396 -0.0033478359 -0.0028552024 0.0016063195 -491.17925 0 1092400 -491.17925 -491.17925 -3.2914266e-05 -3.2770097e-05 -3.3036331e-05 -3.293637e-05 -491.17925 0 1092462 -491.17925 -491.17925 -2.2936481e-08 -6.534555e-08 2.3200947e-08 -2.666484e-08 -491.17925 0 Loop time of 26.5189 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 = -491.171397051 -491.179246266 -491.179246266 Force two-norm initial, final = 1.70069 1.88074e-10 Force max component initial, final = 1.56038 5.17576e-11 Final line search alpha, max atom move = 1 5.17576e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.765 | 23.765 | 23.765 | 0.0 | 89.62 Neigh | 0.83567 | 0.83567 | 0.83567 | 0.0 | 3.15 Comm | 0.78293 | 0.78293 | 0.78293 | 0.0 | 2.95 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.01 Other | | 1.133 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 1092462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092462 -490.95944 -490.95944 459.62651 -472.24142 -362.59592 2213.7169 -490.95944 0 1092500 -490.96841 -490.96841 -39.943793 -19.388525 -113.64333 13.200473 -490.96841 0 1092600 -490.96898 -490.96898 1.2254016 0.32779806 9.0306285 -5.6822218 -490.96898 0 1092700 -490.96899 -490.96899 0.58431449 2.3688778 -2.1336549 1.5177205 -490.96899 0 1092800 -490.96899 -490.96899 -0.12549204 -0.44118713 2.0650738 -2.0003628 -490.96899 0 1092900 -490.96899 -490.96899 -0.022739316 0.080868788 -0.16108999 0.012003249 -490.96899 0 1093000 -490.96899 -490.96899 -0.031673478 -0.022931096 -0.043737312 -0.028352027 -490.96899 0 1093100 -490.96899 -490.96899 -0.00068045032 -0.0037453746 0.001916566 -0.00021254238 -490.96899 0 1093200 -490.96899 -490.96899 -2.7957939e-05 -2.0138348e-05 -2.3508444e-05 -4.0227024e-05 -490.96899 0 1093268 -490.96899 -490.96899 9.8155158e-08 1.0748038e-06 -3.2194896e-07 -4.5838933e-07 -490.96899 0 Loop time of 27.6898 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.959439911 -490.968992357 -490.968992357 Force two-norm initial, final = 1.90852 9.69497e-10 Force max component initial, final = 1.75312 8.516e-10 Final line search alpha, max atom move = 1 8.516e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.396 | 24.396 | 24.396 | 0.0 | 88.11 Neigh | 1.2187 | 1.2187 | 1.2187 | 0.0 | 4.40 Comm | 0.50538 | 0.50538 | 0.50538 | 0.0 | 1.83 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.018162 | 0.018162 | 0.018162 | 0.0 | 0.07 Other | | 1.551 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093268 -490.74137 -490.74137 482.93001 -603.90475 -279.55916 2332.2539 -490.74137 0 1093300 -490.75102 -490.75102 14.677453 -179.03925 95.934866 127.13675 -490.75102 0 1093400 -490.75161 -490.75161 -0.057222729 7.8308389 -2.6495788 -5.3529282 -490.75161 0 1093500 -490.75162 -490.75162 0.031018379 0.19915649 -1.2910521 1.1849507 -490.75162 0 1093600 -490.75162 -490.75162 -0.36210679 -0.44117255 0.11371111 -0.75885894 -490.75162 0 1093700 -490.75162 -490.75162 -0.5964002 -0.63986523 -0.79212176 -0.3572136 -490.75162 0 1093800 -490.75162 -490.75162 0.009344709 0.0041268369 0.010689595 0.013217695 -490.75162 0 1093836 -490.75162 -490.75162 0.005370706 0.0088164474 0.0013194973 0.0059761732 -490.75162 0 Loop time of 19.6956 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 = -490.741366617 -490.751618818 -490.751618818 Force two-norm initial, final = 2.0169 8.59582e-06 Force max component initial, final = 1.84752 6.98788e-06 Final line search alpha, max atom move = 1 6.98788e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.452 | 17.452 | 17.452 | 0.0 | 88.61 Neigh | 0.91117 | 0.91117 | 0.91117 | 0.0 | 4.63 Comm | 0.40511 | 0.40511 | 0.40511 | 0.0 | 2.06 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.01 Other | | 0.9252 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093836 -490.52797 -490.52797 480.59746 -680.02572 -211.35404 2333.1721 -490.52797 0 1093900 -490.53769 -490.53769 116.49195 -12.735502 213.96594 148.24542 -490.53769 0 1094000 -490.53792 -490.53792 2.0383436 8.7466621 1.6871512 -4.3187826 -490.53792 0 1094100 -490.53792 -490.53792 0.022985102 -0.61199384 3.4750099 -2.7940608 -490.53792 0 1094200 -490.53792 -490.53792 -0.024929168 -0.42328274 0.1545658 0.19392944 -490.53792 0 1094300 -490.53792 -490.53792 0.016597221 -0.059673837 0.096534564 0.012930937 -490.53792 0 1094400 -490.53792 -490.53792 0.00088730046 0.0010259195 0.0029117334 -0.0012757516 -490.53792 0 1094482 -490.53792 -490.53792 -0.00011808631 -9.682356e-05 -0.00017529589 -8.2139479e-05 -490.53792 0 Loop time of 22.4672 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 = -490.527974469 -490.537920003 -490.537920003 Force two-norm initial, final = 2.02604 1.75991e-07 Force max component initial, final = 1.84881 1.38942e-07 Final line search alpha, max atom move = 1 1.38942e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.927 | 19.927 | 19.927 | 0.0 | 88.69 Neigh | 1.0874 | 1.0874 | 1.0874 | 0.0 | 4.84 Comm | 0.42718 | 0.42718 | 0.42718 | 0.0 | 1.90 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.01 Other | | 1.024 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094482 -490.58202 -490.58202 -97.729247 5.1893587 172.41683 -470.79393 -490.58202 0 1094500 -490.58237 -490.58237 14.055075 -6.3944444 39.317875 9.2417951 -490.58237 0 1094600 -490.58244 -490.58244 3.59438 5.0396171 -2.0255383 7.7690611 -490.58244 0 1094700 -490.58244 -490.58244 0.24234654 0.12316684 1.142855 -0.53898221 -490.58244 0 1094800 -490.58244 -490.58244 0.00019403764 -0.00060354697 -0.00031797407 0.0015036339 -490.58244 0 1094900 -490.58244 -490.58244 0.00011685691 -0.00024007374 -0.00020044812 0.00079109257 -490.58244 0 1094956 -490.58244 -490.58244 -4.0572487e-08 -3.9296731e-07 -2.6880695e-07 5.400568e-07 -490.58244 0 Loop time of 16.297 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.58202008 -490.582440009 -490.582440009 Force two-norm initial, final = 0.415304 6.49803e-10 Force max component initial, final = 0.373176 4.28094e-10 Final line search alpha, max atom move = 1 4.28094e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.65 | 14.65 | 14.65 | 0.0 | 89.90 Neigh | 0.5352 | 0.5352 | 0.5352 | 0.0 | 3.28 Comm | 0.38304 | 0.38304 | 0.38304 | 0.0 | 2.35 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.01 Other | | 0.7271 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 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 : 1094956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094956 -490.37664 -490.37664 444.15988 -713.3049 -130.32548 2176.11 -490.37664 0 1095000 -490.38482 -490.38482 126.44852 -267.25877 217.9285 428.67582 -490.38482 0 1095100 -490.38514 -490.38514 7.6844854 8.8703744 11.227245 2.9558371 -490.38514 0 1095200 -490.38514 -490.38514 0.53051951 -0.59896667 -4.1972859 6.3878111 -490.38514 0 1095300 -490.38515 -490.38515 1.1596149 0.77905462 2.4367001 0.26309009 -490.38515 0 1095400 -490.38515 -490.38515 0.075461825 0.38511394 -0.39730315 0.23857469 -490.38515 0 1095500 -490.38515 -490.38515 -0.01339046 -0.033964361 -0.011242095 0.0050350753 -490.38515 0 1095600 -490.38515 -490.38515 -0.00017005535 -0.00021304337 -0.0001548936 -0.00014222908 -490.38515 0 1095700 -490.38515 -490.38515 7.0595042e-08 6.1473015e-06 -6.4068265e-06 4.7131008e-07 -490.38515 0 1095800 -490.38515 -490.38515 6.320142e-08 -1.0742609e-08 3.1527448e-07 -1.1492761e-07 -490.38515 0 1095886 -490.38515 -490.38515 2.524465e-08 1.911471e-08 2.6640054e-08 2.9979185e-08 -490.38515 0 Loop time of 31.9428 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 = -490.376640241 -490.385146082 -490.385146082 Force two-norm initial, final = 1.90264 3.77995e-11 Force max component initial, final = 1.72478 2.37575e-11 Final line search alpha, max atom move = 1 2.37575e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.526 | 28.526 | 28.526 | 0.0 | 89.30 Neigh | 1.2163 | 1.2163 | 1.2163 | 0.0 | 3.81 Comm | 0.69432 | 0.69432 | 0.69432 | 0.0 | 2.17 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.022606 | 0.022606 | 0.022606 | 0.0 | 0.07 Other | | 1.483 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095886 -490.19905 -490.19905 403.8652 -689.92122 -94.130416 1995.6472 -490.19905 0 1095900 -490.20491 -490.20491 -92.644227 -31.116187 -170.05022 -76.766271 -490.20491 0 1096000 -490.20605 -490.20605 -9.4928407 -7.8149371 -9.5029574 -11.160628 -490.20605 0 1096100 -490.20607 -490.20607 -0.83047614 3.1730212 -4.177417 -1.4870326 -490.20607 0 1096200 -490.20607 -490.20607 3.3048693 1.2206025 3.6591132 5.0348922 -490.20607 0 1096300 -490.20607 -490.20607 -0.18407692 -0.46799788 -0.048385099 -0.035847774 -490.20607 0 1096400 -490.20607 -490.20607 -0.034646673 -0.058957222 -0.0048024775 -0.040180318 -490.20607 0 1096500 -490.20607 -490.20607 -0.00025969808 -2.5952809e-05 -0.00044299827 -0.00031014317 -490.20607 0 1096600 -490.20607 -490.20607 -8.9027511e-06 0.00029851914 0.00062211358 -0.00094734098 -490.20607 0 1096700 -490.20607 -490.20607 -1.9328972e-07 -4.2691524e-07 1.0287364e-07 -2.5582754e-07 -490.20607 0 1096800 -490.20607 -490.20607 -1.1302334e-09 1.0745291e-09 -3.6977269e-09 -7.6750239e-10 -490.20607 0 1096815 -490.20607 -490.20607 3.0436614e-09 3.9980947e-09 -5.2582557e-09 1.0391145e-08 -490.20607 0 Loop time of 31.8733 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.199052192 -490.206068642 -490.206068642 Force two-norm initial, final = 1.75169 1.07982e-11 Force max component initial, final = 1.58222 8.23735e-12 Final line search alpha, max atom move = 1 8.23735e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.834 | 28.834 | 28.834 | 0.0 | 90.47 Neigh | 0.98321 | 0.98321 | 0.98321 | 0.0 | 3.08 Comm | 0.62822 | 0.62822 | 0.62822 | 0.0 | 1.97 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.00 Modify | 0.002177 | 0.002177 | 0.002177 | 0.0 | 0.01 Other | | 1.425 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 Neighbor list builds = 90 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096815 -490.04523 -490.04523 352.26419 -627.88492 -64.275969 1748.9534 -490.04523 0 1096900 -490.05051 -490.05051 2.4092179 3.6097145 -18.469016 22.086955 -490.05051 0 1097000 -490.05054 -490.05054 0.53082677 2.2066925 -1.4233034 0.80909125 -490.05054 0 1097100 -490.05054 -490.05054 0.011748934 0.33616518 0.19437702 -0.4952954 -490.05054 0 1097200 -490.05054 -490.05054 0.15454515 0.023482476 0.15118817 0.28896481 -490.05054 0 1097300 -490.05054 -490.05054 -0.0029576349 0.0078603383 0.0025007719 -0.019234015 -490.05054 0 1097400 -490.05054 -490.05054 0.00040769593 0.011692194 -0.0015145775 -0.0089545289 -490.05054 0 1097440 -490.05054 -490.05054 -0.0016494952 0.0021109909 -0.0016423254 -0.005417151 -490.05054 0 Loop time of 21.7745 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.045233952 -490.050538839 -490.050538839 Force two-norm initial, final = 1.5397 6.07611e-06 Force max component initial, final = 1.38703 4.29565e-06 Final line search alpha, max atom move = 1 4.29565e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.35 | 19.35 | 19.35 | 0.0 | 88.87 Neigh | 0.97815 | 0.97815 | 0.97815 | 0.0 | 4.49 Comm | 0.49005 | 0.49005 | 0.49005 | 0.0 | 2.25 Output | 0.020764 | 0.020764 | 0.020764 | 0.0 | 0.10 Modify | 0.021811 | 0.021811 | 0.021811 | 0.0 | 0.10 Other | | 0.9133 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097440 -489.91874 -489.91874 293.49179 -527.04414 -42.278754 1449.7983 -489.91874 0 1097500 -489.92226 -489.92226 19.563568 31.850943 28.37183 -1.5320702 -489.92226 0 1097600 -489.92235 -489.92235 4.6137475 9.3136231 0.86454976 3.6630697 -489.92235 0 1097700 -489.92235 -489.92235 -0.84746836 2.7628916 -3.1629371 -2.1423596 -489.92235 0 1097800 -489.92235 -489.92235 -1.093044 -5.409813 1.3720658 0.75861529 -489.92235 0 1097900 -489.92235 -489.92235 -0.033338187 0.17543532 -0.050317263 -0.22513262 -489.92235 0 1098000 -489.92235 -489.92235 0.080704202 0.30800641 0.081726014 -0.14761982 -489.92235 0 1098100 -489.92235 -489.92235 -0.0048642082 -0.0014762238 -0.028463552 0.015347151 -489.92235 0 1098200 -489.92235 -489.92235 3.5453225e-06 -0.00039088129 0.00036565425 3.5863016e-05 -489.92235 0 1098267 -489.92235 -489.92235 -9.8275022e-09 -3.6487064e-08 5.2762277e-08 -4.5757719e-08 -489.92235 0 Loop time of 28.217 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 = -489.918737949 -489.92234945 -489.92234945 Force two-norm initial, final = 1.27737 8.37819e-10 Force max component initial, final = 1.15007 1.86662e-10 Final line search alpha, max atom move = 1 1.86662e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.713 | 25.713 | 25.713 | 0.0 | 91.13 Neigh | 0.82252 | 0.82252 | 0.82252 | 0.0 | 2.91 Comm | 0.49529 | 0.49529 | 0.49529 | 0.0 | 1.76 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 0.01 Other | | 1.184 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098267 -489.82195 -489.82195 224.31622 -415.15712 -26.800775 1114.9066 -489.82195 0 1098300 -489.82394 -489.82394 -23.946961 33.743332 -125.45432 19.870099 -489.82394 0 1098400 -489.82407 -489.82407 -14.973097 -6.7570013 -3.6099207 -34.55237 -489.82407 0 1098500 -489.82408 -489.82408 3.1637347 4.8421258 -1.9491752 6.5982533 -489.82408 0 1098600 -489.82408 -489.82408 0.14162228 0.070506381 0.18111143 0.17324902 -489.82408 0 1098700 -489.82408 -489.82408 0.0038204304 0.13855096 0.058053079 -0.18514274 -489.82408 0 1098800 -489.82408 -489.82408 -0.059596484 0.037749227 -0.086497088 -0.13004159 -489.82408 0 1098900 -489.82408 -489.82408 -0.0075943172 0.011742697 -0.017125021 -0.017400628 -489.82408 0 1099000 -489.82408 -489.82408 5.3763445e-05 -0.00046879885 -0.0011062114 0.0017363006 -489.82408 0 1099100 -489.82408 -489.82408 2.0218456e-06 1.0517303e-06 7.8243262e-07 4.2313739e-06 -489.82408 0 1099116 -489.82408 -489.82408 -1.8095749e-08 -3.0031234e-07 -4.7668157e-07 7.2270666e-07 -489.82408 0 Loop time of 28.9913 on 1 procs for 849 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 = -489.821947325 -489.824077225 -489.824077225 Force two-norm initial, final = 0.984611 7.32664e-10 Force max component initial, final = 0.884599 5.73381e-10 Final line search alpha, max atom move = 1 5.73381e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.399 | 26.399 | 26.399 | 0.0 | 91.06 Neigh | 0.73709 | 0.73709 | 0.73709 | 0.0 | 2.54 Comm | 0.54542 | 0.54542 | 0.54542 | 0.0 | 1.88 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0019567 | 0.0019567 | 0.0019567 | 0.0 | 0.01 Other | | 1.307 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71002 ave 71002 max 71002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71002 Ave neighs/atom = 612.086 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099116 -489.75645 -489.75645 152.29724 -283.19974 -15.273985 755.36546 -489.75645 0 1099200 -489.75743 -489.75743 21.339215 48.121336 -2.6076778 18.503988 -489.75743 0 1099300 -489.75744 -489.75744 0.19916603 0.13383815 0.17597463 0.28768531 -489.75744 0 1099400 -489.75744 -489.75744 0.024536918 0.020330248 0.035157657 0.018122849 -489.75744 0 1099500 -489.75744 -489.75744 0.00058884658 0.010124682 0.010271458 -0.018629601 -489.75744 0 1099576 -489.75744 -489.75744 1.4115575e-05 1.4370491e-05 1.2926518e-05 1.5049716e-05 -489.75744 0 Loop time of 15.8249 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 = -489.756452252 -489.757439774 -489.757439774 Force two-norm initial, final = 0.667765 2.00069e-08 Force max component initial, final = 0.599428 1.19424e-08 Final line search alpha, max atom move = 1 1.19424e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.278 | 14.278 | 14.278 | 0.0 | 90.22 Neigh | 0.43635 | 0.43635 | 0.43635 | 0.0 | 2.76 Comm | 0.36026 | 0.36026 | 0.36026 | 0.0 | 2.28 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.01 Other | | 0.7491 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70958 ave 70958 max 70958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70958 Ave neighs/atom = 611.707 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 : 1099576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099576 -489.72313 -489.72313 80.761725 -141.34709 -6.1725428 389.80481 -489.72313 0 1099600 -489.72338 -489.72338 15.875538 -4.5602252 48.708333 3.4785063 -489.72338 0 1099700 -489.72341 -489.72341 0.77391054 -0.75884455 1.8164565 1.2641196 -489.72341 0 1099800 -489.72341 -489.72341 -0.57444093 -4.6710367 0.9907344 1.9569795 -489.72341 0 1099900 -489.72341 -489.72341 0.0031791426 -0.0012147746 0.001561237 0.0091909654 -489.72341 0 1100000 -489.72341 -489.72341 0.00034122376 0.00083473592 0.00051183645 -0.00032290109 -489.72341 0 1100100 -489.72341 -489.72341 2.7950493e-08 -6.8406848e-08 1.0282705e-07 4.9431276e-08 -489.72341 0 1100103 -489.72341 -489.72341 -1.2455871e-08 -3.00708e-08 -1.3858723e-08 6.5619105e-09 -489.72341 0 Loop time of 17.6415 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.723132471 -489.723407121 -489.723407121 Force two-norm initial, final = 0.343687 5.74602e-11 Force max component initial, final = 0.309369 2.3868e-11 Final line search alpha, max atom move = 1 2.3868e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.258 | 16.258 | 16.258 | 0.0 | 92.16 Neigh | 0.13692 | 0.13692 | 0.13692 | 0.0 | 0.78 Comm | 0.29474 | 0.29474 | 0.29474 | 0.0 | 1.67 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.01 Other | | 0.9506 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70934 ave 70934 max 70934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70934 Ave neighs/atom = 611.5 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 : 1100103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100103 -489.72245 -489.72245 -0.77154599 -5.7266348 -3.6822429 7.0942398 -489.72245 0 1100200 -489.72247 -489.72247 -0.09456026 -0.11514106 0.69056438 -0.85910411 -489.72247 0 1100300 -489.72247 -489.72247 0.41530396 0.62328498 1.4092032 -0.78657631 -489.72247 0 1100400 -489.72247 -489.72247 0.14381498 1.0428325 0.22945352 -0.84084108 -489.72247 0 1100500 -489.72247 -489.72247 1.3814128 0.24881974 1.9695161 1.9259025 -489.72247 0 1100600 -489.72247 -489.72247 -0.0024333374 0.019788096 -0.046156277 0.01906817 -489.72247 0 1100700 -489.72247 -489.72247 -0.00030074911 -0.00021334246 0.00012859979 -0.00081750466 -489.72247 0 1100800 -489.72247 -489.72247 1.5732162e-06 6.8080475e-06 2.6161121e-06 -4.704511e-06 -489.72247 0 1100900 -489.72247 -489.72247 8.6584897e-09 3.1118468e-08 -2.5267551e-08 2.0124552e-08 -489.72247 0 1100955 -489.72247 -489.72247 3.6933345e-09 1.1769565e-08 1.1062445e-08 -1.1752007e-08 -489.72247 0 Loop time of 28.3133 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.722452324 -489.722470824 -489.722470824 Force two-norm initial, final = 0.0272161 1.74423e-11 Force max component initial, final = 0.0100872 9.3415e-12 Final line search alpha, max atom move = 1 9.3415e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.499 | 26.499 | 26.499 | 0.0 | 93.59 Neigh | 0.085182 | 0.085182 | 0.085182 | 0.0 | 0.30 Comm | 0.38451 | 0.38451 | 0.38451 | 0.0 | 1.36 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 0.01 Other | | 1.342 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70922 ave 70922 max 70922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70922 Ave neighs/atom = 611.397 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 : 1100955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100955 -489.75437 -489.75437 -72.953915 137.87679 4.8944376 -361.63297 -489.75437 0 1101000 -489.7546 -489.7546 2.2354159 -2.3171873 10.372442 -1.3490068 -489.7546 0 1101100 -489.75461 -489.75461 1.0221179 5.268437 -1.4892931 -0.71279034 -489.75461 0 1101200 -489.75462 -489.75462 -1.8164252 -1.9238557 -0.14932919 -3.3760906 -489.75462 0 1101300 -489.75462 -489.75462 -1.6231581 -2.6694496 0.70721679 -2.9072414 -489.75462 0 1101400 -489.75462 -489.75462 -0.80442109 -1.0674691 0.05645454 -1.4022487 -489.75462 0 1101500 -489.75462 -489.75462 0.027145449 0.076315743 0.012297739 -0.0071771347 -489.75462 0 1101600 -489.75462 -489.75462 0.0017906036 -0.0053478423 0.0024185202 0.008301133 -489.75462 0 1101700 -489.75462 -489.75462 -2.2649985e-06 -4.3977377e-06 -5.9006306e-06 3.5033727e-06 -489.75462 0 1101742 -489.75462 -489.75462 2.2333914e-07 -1.043907e-07 2.4238818e-07 5.3201994e-07 -489.75462 0 Loop time of 26.4275 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.754373258 -489.754616121 -489.754616121 Force two-norm initial, final = 0.320795 6.5971e-10 Force max component initial, final = 0.287028 4.22271e-10 Final line search alpha, max atom move = 1 4.22271e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.091 | 24.091 | 24.091 | 0.0 | 91.16 Neigh | 0.38822 | 0.38822 | 0.38822 | 0.0 | 1.47 Comm | 0.51491 | 0.51491 | 0.51491 | 0.0 | 1.95 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0017989 | 0.0017989 | 0.0017989 | 0.0 | 0.01 Other | | 1.431 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 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 : 1101742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101742 -489.81853 -489.81853 -143.68282 273.20755 11.014147 -715.27015 -489.81853 0 1101800 -489.81941 -489.81941 14.156102 15.222951 -5.4114683 32.656823 -489.81941 0 1101900 -489.81944 -489.81944 -4.165865 -4.275648 -4.4937204 -3.7282265 -489.81944 0 1102000 -489.81945 -489.81945 -0.36197367 -0.12323006 -0.38444284 -0.57824811 -489.81945 0 1102098 -489.81945 -489.81945 -0.024875951 0.064936921 -0.020244854 -0.11931992 -489.81945 0 Loop time of 12.4934 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.818529261 -489.819445434 -489.819445434 Force two-norm initial, final = 0.633602 0.00010959 Force max component initial, final = 0.567677 9.47024e-05 Final line search alpha, max atom move = 1 9.47024e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.039 | 11.039 | 11.039 | 0.0 | 88.36 Neigh | 0.64392 | 0.64392 | 0.64392 | 0.0 | 5.15 Comm | 0.20361 | 0.20361 | 0.20361 | 0.0 | 1.63 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.01 Other | | 0.6054 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102098 -489.91396 -489.91396 -212.11102 395.03262 22.465018 -1053.8307 -489.91396 0 1102100 -489.91417 -489.91417 -259.21713 -401.50366 -292.93105 -83.216677 -489.91417 0 1102200 -489.91594 -489.91594 -3.6765459 4.4700526 5.2423567 -20.742047 -489.91594 0 1102300 -489.91596 -489.91596 1.0248518 1.2479754 1.6529499 0.17362999 -489.91596 0 1102400 -489.91596 -489.91596 0.11269453 1.4971133 -0.064243017 -1.0947867 -489.91596 0 1102500 -489.91596 -489.91596 -0.23465387 -0.7783587 -0.62482315 0.69922024 -489.91596 0 1102600 -489.91596 -489.91596 0.015142506 0.054715659 0.033142869 -0.04243101 -489.91596 0 1102700 -489.91596 -489.91596 -0.0012849687 -0.0007742387 -0.0031546724 7.4004904e-05 -489.91596 0 1102800 -489.91596 -489.91596 4.9790587e-05 -2.9515649e-05 -3.0319837e-05 0.00020920725 -489.91596 0 1102900 -489.91596 -489.91596 2.0324851e-08 1.4916266e-07 -6.778926e-08 -2.0398845e-08 -489.91596 0 1102984 -489.91596 -489.91596 -1.0010102e-09 -1.4202989e-08 5.7844888e-09 5.4154699e-09 -489.91596 0 Loop time of 30.3424 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 = -489.913959319 -489.915956095 -489.915956095 Force two-norm initial, final = 0.931215 1.59881e-11 Force max component initial, final = 0.836285 1.1268e-11 Final line search alpha, max atom move = 1 1.1268e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.397 | 27.397 | 27.397 | 0.0 | 90.29 Neigh | 0.85478 | 0.85478 | 0.85478 | 0.0 | 2.82 Comm | 0.64218 | 0.64218 | 0.64218 | 0.0 | 2.12 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0021002 | 0.0021002 | 0.0021002 | 0.0 | 0.01 Other | | 1.446 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102984 -490.03911 -490.03911 -276.26929 499.28008 37.129215 -1365.2172 -490.03911 0 1103000 -490.04182 -490.04182 -161.77933 -218.1509 63.376482 -330.56358 -490.04182 0 1103100 -490.04249 -490.04249 11.258839 21.42604 -0.62345616 12.973932 -490.04249 0 1103200 -490.0425 -490.0425 -0.2228665 -0.79067713 -0.73880622 0.86088384 -490.0425 0 1103300 -490.04251 -490.04251 0.73545139 -1.101739 0.81182543 2.4962677 -490.04251 0 1103400 -490.04251 -490.04251 -0.015181361 0.11553605 0.0099505676 -0.1710307 -490.04251 0 1103500 -490.04251 -490.04251 0.0037970214 0.0018160977 0.0043391444 0.0052358223 -490.04251 0 1103600 -490.04251 -490.04251 0.00014260219 0.00014076694 0.00039122767 -0.00010418805 -490.04251 0 1103700 -490.04251 -490.04251 2.9714898e-07 5.3204881e-06 -5.0962468e-06 6.6720563e-07 -490.04251 0 1103795 -490.04251 -490.04251 9.2859095e-09 -3.5726863e-08 -7.1688556e-08 1.3527315e-07 -490.04251 0 Loop time of 27.8301 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.039112793 -490.04250642 -490.04250642 Force two-norm initial, final = 1.20319 1.28901e-10 Force max component initial, final = 1.08321 1.0734e-10 Final line search alpha, max atom move = 1 1.0734e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.261 | 25.261 | 25.261 | 0.0 | 90.77 Neigh | 0.76089 | 0.76089 | 0.76089 | 0.0 | 2.73 Comm | 0.43831 | 0.43831 | 0.43831 | 0.0 | 1.57 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 0.01 Other | | 1.368 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103795 -490.19158 -490.19158 -333.85621 582.48475 56.579225 -1640.6326 -490.19158 0 1103800 -490.19487 -490.19487 -93.093097 202.08455 -223.44204 -257.92179 -490.19487 0 1103900 -490.19654 -490.19654 -16.721476 -53.943098 25.514103 -21.735434 -490.19654 0 1104000 -490.19657 -490.19657 2.6403477 4.0209097 -0.19421426 4.0943477 -490.19657 0 1104100 -490.19657 -490.19657 1.1147893 1.665334 0.062798446 1.6162355 -490.19657 0 1104200 -490.19657 -490.19657 0.021979917 0.13208357 -0.034789966 -0.031353854 -490.19657 0 1104300 -490.19657 -490.19657 -0.0014001482 -0.015143274 0.0053523569 0.0055904722 -490.19657 0 1104400 -490.19657 -490.19657 0.0013485652 0.0015274036 0.0010454961 0.001472796 -490.19657 0 1104500 -490.19657 -490.19657 -1.3008962e-07 -1.7939121e-07 2.2470085e-06 -2.4578861e-06 -490.19657 0 1104600 -490.19657 -490.19657 3.4018014e-07 3.8881598e-07 4.6020856e-07 1.7151589e-07 -490.19657 0 1104660 -490.19657 -490.19657 1.4996e-07 9.0080938e-08 2.4024361e-07 1.1955546e-07 -490.19657 0 Loop time of 29.7184 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 = -490.191583634 -490.196572556 -490.196572556 Force two-norm initial, final = 1.44176 2.27242e-10 Force max component initial, final = 1.30147 1.90544e-10 Final line search alpha, max atom move = 1 1.90544e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.859 | 26.859 | 26.859 | 0.0 | 90.38 Neigh | 0.9341 | 0.9341 | 0.9341 | 0.0 | 3.14 Comm | 0.58385 | 0.58385 | 0.58385 | 0.0 | 1.96 Output | 0.020883 | 0.020883 | 0.020883 | 0.0 | 0.07 Modify | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.01 Other | | 1.319 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 Neighbor list builds = 82 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104660 -490.36788 -490.36788 -380.26704 638.83912 83.070336 -1862.7106 -490.36788 0 1104700 -490.37386 -490.37386 111.08551 68.255214 97.267305 167.73402 -490.37386 0 1104800 -490.37446 -490.37446 72.131309 37.549846 65.219223 113.62486 -490.37446 0 1104900 -490.37447 -490.37447 -1.4723111 1.7461328 -5.8082636 -0.35480256 -490.37447 0 1105000 -490.37447 -490.37447 0.46043298 1.0899224 -0.079327937 0.37070449 -490.37447 0 1105100 -490.37447 -490.37447 0.056281025 0.33194043 -0.50695813 0.34386078 -490.37447 0 1105200 -490.37447 -490.37447 0.014211276 0.034468122 0.024443158 -0.016277453 -490.37447 0 1105300 -490.37447 -490.37447 0.010496885 0.014977669 -0.043239543 0.059752527 -490.37447 0 1105400 -490.37447 -490.37447 -3.0940821e-05 -0.0054132704 -0.0020023964 0.0073228443 -490.37447 0 1105500 -490.37447 -490.37447 -4.3495531e-07 -4.5871411e-07 -4.1534989e-07 -4.3080192e-07 -490.37447 0 1105600 -490.37447 -490.37447 -2.000708e-08 -2.8015941e-08 -5.1572763e-08 1.9567465e-08 -490.37447 0 1105646 -490.37447 -490.37447 -2.9903643e-09 -2.6245858e-09 -3.7430982e-09 -2.6034089e-09 -490.37447 0 Loop time of 34.0729 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.367879452 -490.374472404 -490.374472404 Force two-norm initial, final = 1.63245 6.46567e-12 Force max component initial, final = 1.47726 2.96793e-12 Final line search alpha, max atom move = 1 2.96793e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.563 | 30.563 | 30.563 | 0.0 | 89.70 Neigh | 1.2695 | 1.2695 | 1.2695 | 0.0 | 3.73 Comm | 0.79137 | 0.79137 | 0.79137 | 0.0 | 2.32 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.00 Modify | 0.002281 | 0.002281 | 0.002281 | 0.0 | 0.01 Other | | 1.446 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105646 -490.56303 -490.56303 -415.23049 657.84876 118.64372 -2022.184 -490.56303 0 1105700 -490.57053 -490.57053 45.691719 -21.092097 202.45465 -44.287392 -490.57053 0 1105800 -490.57099 -490.57099 -5.3972496 -8.6155374 -2.4077343 -5.1684772 -490.57099 0 1105900 -490.57101 -490.57101 -0.96046243 -1.1866245 -1.3179549 -0.37680784 -490.57101 0 1106000 -490.57101 -490.57101 -0.010765855 -0.0078763066 0.0037892939 -0.028210553 -490.57101 0 1106100 -490.57101 -490.57101 0.00026944953 0.0022975833 -0.0054080218 0.0039187871 -490.57101 0 1106200 -490.57101 -490.57101 6.4668207e-06 -2.2651401e-05 1.6579398e-05 2.5472466e-05 -490.57101 0 1106300 -490.57101 -490.57101 4.4976186e-08 4.8231373e-08 5.2048091e-08 3.4649093e-08 -490.57101 0 1106328 -490.57101 -490.57101 -7.6474277e-09 9.980771e-10 -5.1393661e-08 2.7453301e-08 -490.57101 0 Loop time of 23.8463 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.563029555 -490.57100775 -490.57100775 Force two-norm initial, final = 1.76551 4.96716e-11 Force max component initial, final = 1.60329 4.0738e-11 Final line search alpha, max atom move = 1 4.0738e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.005 | 21.005 | 21.005 | 0.0 | 88.08 Neigh | 1.0797 | 1.0797 | 1.0797 | 0.0 | 4.53 Comm | 0.54169 | 0.54169 | 0.54169 | 0.0 | 2.27 Output | 0.02085 | 0.02085 | 0.02085 | 0.0 | 0.09 Modify | 0.021997 | 0.021997 | 0.021997 | 0.0 | 0.09 Other | | 1.177 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106328 -490.77025 -490.77025 -435.07382 632.09208 163.56624 -2100.8798 -490.77025 0 1106400 -490.77873 -490.77873 -54.719537 -21.780094 -12.74044 -129.63808 -490.77873 0 1106500 -490.77912 -490.77912 3.3303258 6.1354579 10.983635 -7.1281159 -490.77912 0 1106600 -490.77913 -490.77913 -1.9748371 -3.5702045 0.84749097 -3.2017977 -490.77913 0 1106700 -490.77913 -490.77913 -0.59550698 -0.88925721 -0.99978406 0.10252033 -490.77913 0 1106800 -490.77913 -490.77913 -0.011399552 0.13906665 -0.13432654 -0.038938768 -490.77913 0 1106900 -490.77913 -490.77913 -8.5891802e-05 0.0012102362 -0.0022046113 0.00073669969 -490.77913 0 1107000 -490.77913 -490.77913 4.1715336e-05 0.00012140093 4.7269395e-05 -4.3524317e-05 -490.77913 0 1107100 -490.77913 -490.77913 5.8869197e-08 2.7824786e-06 -2.3695435e-06 -2.3632747e-07 -490.77913 0 1107148 -490.77913 -490.77913 -2.6011267e-08 -4.8629862e-08 8.0360536e-09 -3.7439994e-08 -490.77913 0 Loop time of 28.6325 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.770248441 -490.779130019 -490.779130019 Force two-norm initial, final = 1.82587 4.9563e-11 Force max component initial, final = 1.66518 3.85232e-11 Final line search alpha, max atom move = 1 3.85232e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.534 | 25.534 | 25.534 | 0.0 | 89.18 Neigh | 1.1711 | 1.1711 | 1.1711 | 0.0 | 4.09 Comm | 0.56599 | 0.56599 | 0.56599 | 0.0 | 1.98 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 0.01 Other | | 1.359 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107148 -490.98066 -490.98066 -431.78405 571.82961 222.46682 -2089.6486 -490.98066 0 1107200 -490.98927 -490.98927 -115.77373 -234.34192 5.0009438 -117.9802 -490.98927 0 1107300 -490.9897 -490.9897 3.261783 22.409749 0.35285613 -12.977256 -490.9897 0 1107400 -490.98971 -490.98971 2.6482467 2.8758509 -1.9366035 7.0054927 -490.98971 0 1107500 -490.98971 -490.98971 1.379336 -0.75047468 2.9460594 1.9424233 -490.98971 0 1107600 -490.98971 -490.98971 -0.0040770305 -0.0076955887 -0.00031666641 -0.0042188363 -490.98971 0 1107700 -490.98971 -490.98971 -0.00012479994 -0.00022380948 -0.00033777281 0.00018718246 -490.98971 0 1107800 -490.98971 -490.98971 -1.2858506e-07 -4.8848819e-08 -1.5730761e-07 -1.7959876e-07 -490.98971 0 1107900 -490.98971 -490.98971 -1.5331136e-07 -1.5948061e-07 -1.5585899e-07 -1.4459449e-07 -490.98971 0 1107967 -490.98971 -490.98971 8.8917732e-09 2.9417672e-09 1.3192059e-08 1.0541493e-08 -490.98971 0 Loop time of 28.327 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.980664312 -490.989709219 -490.989709219 Force two-norm initial, final = 1.80945 2.53818e-11 Force max component initial, final = 1.65577 1.04502e-11 Final line search alpha, max atom move = 1 1.04502e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.343 | 25.343 | 25.343 | 0.0 | 89.47 Neigh | 1.0841 | 1.0841 | 1.0841 | 0.0 | 3.83 Comm | 0.718 | 0.718 | 0.718 | 0.0 | 2.53 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0018966 | 0.0018966 | 0.0018966 | 0.0 | 0.01 Other | | 1.179 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107967 -491.18342 -491.18342 -412.18307 448.68595 292.39686 -1977.632 -491.18342 0 1108000 -491.19104 -491.19104 -103.92163 -58.513772 -159.60177 -93.649346 -491.19104 0 1108100 -491.19173 -491.19173 10.128748 8.137036 5.3706278 16.87858 -491.19173 0 1108200 -491.19173 -491.19173 -0.65485033 1.071707 2.5100791 -5.5463371 -491.19173 0 1108300 -491.19173 -491.19173 -0.45462671 -0.095894508 0.342224 -1.6102096 -491.19173 0 1108400 -491.19173 -491.19173 -0.0077995551 -0.036974608 -0.0034560701 0.017032013 -491.19173 0 1108500 -491.19173 -491.19173 0.0093427121 0.010761951 0.01003551 0.007230675 -491.19173 0 1108600 -491.19173 -491.19173 0.00024537626 0.00047039599 0.00056307399 -0.0002973412 -491.19173 0 1108700 -491.19173 -491.19173 8.3802277e-08 2.401919e-05 -1.8522169e-05 -5.2456138e-06 -491.19173 0 1108797 -491.19173 -491.19173 -1.6102093e-08 7.4529903e-09 -3.6271192e-08 -1.9488077e-08 -491.19173 0 Loop time of 28.4655 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.18341939 -491.19173462 -491.19173462 Force two-norm initial, final = 1.70425 4.27706e-11 Force max component initial, final = 1.56655 2.87236e-11 Final line search alpha, max atom move = 1 2.87236e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.737 | 25.737 | 25.737 | 0.0 | 90.41 Neigh | 0.89954 | 0.89954 | 0.89954 | 0.0 | 3.16 Comm | 0.60651 | 0.60651 | 0.60651 | 0.0 | 2.13 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 0.01 Other | | 1.22 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 77 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108797 -491.36632 -491.36632 -367.75431 272.81616 375.26702 -1751.3461 -491.36632 0 1108800 -491.36994 -491.36994 -863.06856 -1412.1648 -1638.056 461.01512 -491.36994 0 1108900 -491.3729 -491.3729 51.729903 52.587569 74.934729 27.667411 -491.3729 0 1109000 -491.37302 -491.37302 0.66212276 -0.195455 -2.6767973 4.8586206 -491.37302 0 1109100 -491.37302 -491.37302 0.85380701 0.24653684 2.8533876 -0.53850341 -491.37302 0 1109200 -491.37302 -491.37302 -0.01651396 0.016383695 -0.015430463 -0.050495112 -491.37302 0 1109300 -491.37302 -491.37302 -0.0092147221 -0.00028521314 -0.016462946 -0.010896007 -491.37302 0 1109400 -491.37302 -491.37302 -6.559794e-05 -9.1192892e-05 -0.00014586091 4.0259981e-05 -491.37302 0 1109500 -491.37302 -491.37302 -9.9936139e-06 1.0993472e-06 -1.6917305e-05 -1.4162884e-05 -491.37302 0 1109600 -491.37302 -491.37302 1.3723185e-08 1.4155124e-08 1.0569982e-08 1.6444447e-08 -491.37302 0 1109687 -491.37302 -491.37302 7.3749905e-10 3.8034034e-09 9.3235326e-10 -2.5232595e-09 -491.37302 0 Loop time of 31.7878 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.366319586 -491.37302311 -491.37302311 Force two-norm initial, final = 1.50856 4.90362e-12 Force max component initial, final = 1.38693 3.01082e-12 Final line search alpha, max atom move = 1 3.01082e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.833 | 27.833 | 27.833 | 0.0 | 87.56 Neigh | 1.9975 | 1.9975 | 1.9975 | 0.0 | 6.28 Comm | 0.46395 | 0.46395 | 0.46395 | 0.0 | 1.46 Output | 0.020911 | 0.020911 | 0.020911 | 0.0 | 0.07 Modify | 0.0020523 | 0.0020523 | 0.0020523 | 0.0 | 0.01 Other | | 1.471 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109687 -491.51711 -491.51711 -301.02199 56.493193 461.08184 -1420.641 -491.51711 0 1109700 -491.52059 -491.52059 -27.443788 -57.68821 450.74436 -475.38752 -491.52059 0 1109800 -491.52163 -491.52163 -1.2883809 -7.5765428 6.4532838 -2.7418837 -491.52163 0 1109900 -491.52164 -491.52164 -1.3248516 -0.87509772 1.9451283 -5.0445853 -491.52164 0 1110000 -491.52164 -491.52164 -1.6129464 -4.8913735 0.28950997 -0.23697569 -491.52164 0 1110100 -491.52164 -491.52164 0.17682107 0.16713571 0.15974806 0.20357943 -491.52164 0 1110200 -491.52164 -491.52164 -0.00031528894 -0.0010577249 -0.00061756032 0.00072941838 -491.52164 0 1110300 -491.52164 -491.52164 -3.9271804e-05 0.00035192694 9.8077665e-05 -0.00056782002 -491.52164 0 1110400 -491.52164 -491.52164 1.2413968e-06 1.0367088e-06 4.1638997e-07 2.2710915e-06 -491.52164 0 1110500 -491.52164 -491.52164 -6.8303077e-08 3.0743896e-08 -1.0811044e-07 -1.2754269e-07 -491.52164 0 1110511 -491.52164 -491.52164 4.1438775e-08 2.0980814e-08 4.7293359e-08 5.6042152e-08 -491.52164 0 Loop time of 28.1101 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 = -491.517108736 -491.521636597 -491.521636597 Force two-norm initial, final = 1.24375 6.58748e-11 Force max component initial, final = 1.12477 4.43791e-11 Final line search alpha, max atom move = 1 4.43791e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.299 | 25.299 | 25.299 | 0.0 | 90.00 Neigh | 0.73639 | 0.73639 | 0.73639 | 0.0 | 2.62 Comm | 0.58329 | 0.58329 | 0.58329 | 0.0 | 2.08 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 0.01 Other | | 1.489 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110511 -491.62561 -491.62561 -221.08755 -190.18812 545.41368 -1018.4882 -491.62561 0 1110600 -491.62796 -491.62796 13.3869 -34.432904 5.4935554 69.100049 -491.62796 0 1110700 -491.62799 -491.62799 -2.7337727 -6.2499734 -0.27643699 -1.6749077 -491.62799 0 1110800 -491.62799 -491.62799 -0.78613525 0.66235872 -3.1286794 0.10791487 -491.62799 0 1110900 -491.62799 -491.62799 -0.79190793 0.047905584 -1.8003556 -0.62327378 -491.62799 0 1111000 -491.62799 -491.62799 -0.0017787595 -0.0022154019 -0.0017898569 -0.0013310197 -491.62799 0 1111100 -491.62799 -491.62799 -0.00030752432 -0.00036912673 -0.00019741077 -0.00035603547 -491.62799 0 1111200 -491.62799 -491.62799 -5.8307677e-06 1.3445913e-05 -1.3882932e-05 -1.7055284e-05 -491.62799 0 1111300 -491.62799 -491.62799 -4.331252e-08 -6.2991194e-08 3.6136382e-08 -1.0308275e-07 -491.62799 0 1111400 -491.62799 -491.62799 3.4345633e-08 5.1697478e-08 4.602373e-08 5.3156906e-09 -491.62799 0 1111500 -491.62799 -491.62799 -5.4179827e-10 -8.2211759e-09 1.5492773e-08 -8.8969916e-09 -491.62799 0 1111564 -491.62799 -491.62799 1.6273852e-09 2.0304604e-09 1.7643903e-09 1.0873049e-09 -491.62799 0 Loop time of 36.1143 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.625610886 -491.627991276 -491.627991276 Force two-norm initial, final = 0.967053 3.32737e-12 Force max component initial, final = 0.806225 1.60716e-12 Final line search alpha, max atom move = 1 1.60716e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.352 | 32.352 | 32.352 | 0.0 | 89.58 Neigh | 1.186 | 1.186 | 1.186 | 0.0 | 3.28 Comm | 0.80783 | 0.80783 | 0.80783 | 0.0 | 2.24 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.00 Modify | 0.0025086 | 0.0025086 | 0.0025086 | 0.0 | 0.01 Other | | 1.765 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111564 -491.68603 -491.68603 -123.41298 -432.65766 622.88876 -560.47004 -491.68603 0 1111600 -491.6868 -491.6868 -17.385125 -67.106376 -12.120084 27.071086 -491.6868 0 1111700 -491.68685 -491.68685 0.089217923 1.751219 -1.6340981 0.15053286 -491.68685 0 1111800 -491.68685 -491.68685 0.97373729 0.89501273 2.3529729 -0.32677378 -491.68685 0 1111900 -491.68686 -491.68686 0.72120735 1.0658944 -0.34541198 1.4431396 -491.68686 0 1112000 -491.68686 -491.68686 -0.29629931 -0.21721336 0.32460132 -0.99628588 -491.68686 0 1112100 -491.68686 -491.68686 -0.12655826 -0.40454864 -0.10634404 0.1312179 -491.68686 0 1112200 -491.68686 -491.68686 0.1408213 0.16829859 0.24936159 0.0048037161 -491.68686 0 1112300 -491.68686 -491.68686 0.034634828 0.038532034 0.032820996 0.032551452 -491.68686 0 1112400 -491.68686 -491.68686 7.0423465e-07 3.3591355e-07 3.6837411e-07 1.4084163e-06 -491.68686 0 1112500 -491.68686 -491.68686 3.9349845e-08 7.7997082e-08 9.8792558e-09 3.0173197e-08 -491.68686 0 1112581 -491.68686 -491.68686 1.6368222e-10 1.4109579e-09 3.4208086e-09 -4.3407199e-09 -491.68686 0 Loop time of 34.3009 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.686029775 -491.686855252 -491.686855252 Force two-norm initial, final = 0.762478 6.77358e-12 Force max component initial, final = 0.493009 3.4359e-12 Final line search alpha, max atom move = 1 3.4359e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.537 | 31.537 | 31.537 | 0.0 | 91.94 Neigh | 0.52051 | 0.52051 | 0.52051 | 0.0 | 1.52 Comm | 0.51173 | 0.51173 | 0.51173 | 0.0 | 1.49 Output | 0.016813 | 0.016813 | 0.016813 | 0.0 | 0.05 Modify | 0.022827 | 0.022827 | 0.022827 | 0.0 | 0.07 Other | | 1.692 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 1112581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112581 -491.69852 -491.69852 -25.716991 -646.65807 677.19593 -107.68883 -491.69852 0 1112600 -491.69871 -491.69871 3.7966385 -0.93328738 45.488056 -33.164853 -491.69871 0 1112700 -491.69872 -491.69872 -1.1183786 -4.637694 0.28564788 0.99691024 -491.69872 0 1112800 -491.69872 -491.69872 -1.1378282 1.5686412 -1.6101297 -3.3719962 -491.69872 0 1112900 -491.69872 -491.69872 0.86422761 0.93665614 1.0184714 0.63755528 -491.69872 0 1113000 -491.69872 -491.69872 0.021407905 0.014462232 -0.013824915 0.063586398 -491.69872 0 1113100 -491.69872 -491.69872 -0.005289812 -0.005302441 -0.0071289762 -0.0034380189 -491.69872 0 1113200 -491.69872 -491.69872 -0.00016774825 -0.00052870004 0.0005767318 -0.00055127649 -491.69872 0 1113300 -491.69872 -491.69872 -2.7579805e-07 -2.8981751e-05 1.2098734e-05 1.6055623e-05 -491.69872 0 1113400 -491.69872 -491.69872 -1.5883192e-07 -7.1421839e-08 -1.3306355e-07 -2.7201037e-07 -491.69872 0 1113428 -491.69872 -491.69872 -6.33253e-09 -6.5006483e-09 -4.3236791e-09 -8.1732626e-09 -491.69872 0 Loop time of 28.399 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 = -491.698520397 -491.698722438 -491.698722438 Force two-norm initial, final = 0.747275 1.68196e-11 Force max component initial, final = 0.535955 6.46867e-12 Final line search alpha, max atom move = 1 6.46867e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.2 | 26.2 | 26.2 | 0.0 | 92.26 Neigh | 0.22549 | 0.22549 | 0.22549 | 0.0 | 0.79 Comm | 0.61014 | 0.61014 | 0.61014 | 0.0 | 2.15 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 0.01 Other | | 1.361 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113428 -491.66909 -491.66909 56.127214 -815.51213 699.85771 284.03606 -491.66909 0 1113500 -491.66948 -491.66948 -2.3328648 -2.9074685 -2.1277797 -1.9633462 -491.66948 0 1113600 -491.66948 -491.66948 -0.52848903 -2.7721487 -1.8714611 3.0581428 -491.66948 0 1113700 -491.66948 -491.66948 -1.6199427 -1.2339286 -1.7004155 -1.9254838 -491.66948 0 1113800 -491.66948 -491.66948 -0.09357955 -0.096695151 -0.092252396 -0.091791103 -491.66948 0 1113829 -491.66948 -491.66948 -0.046945053 -0.052522468 -0.043056606 -0.045256086 -491.66948 0 Loop time of 13.6749 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.66908792 -491.669484197 -491.669484197 Force two-norm initial, final = 0.883677 9.67662e-05 Force max component initial, final = 0.645413 4.15827e-05 Final line search alpha, max atom move = 1 4.15827e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.407 | 12.407 | 12.407 | 0.0 | 90.72 Neigh | 0.22521 | 0.22521 | 0.22521 | 0.0 | 1.65 Comm | 0.26573 | 0.26573 | 0.26573 | 0.0 | 1.94 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.01 Other | | 0.7763 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113829 -491.60801 -491.60801 129.07328 -908.93609 694.40383 601.75208 -491.60801 0 1113900 -491.609 -491.609 3.1845104 -35.779868 23.746904 21.586495 -491.609 0 1114000 -491.60901 -491.60901 0.052339541 0.25340825 0.34593999 -0.44232961 -491.60901 0 1114100 -491.60901 -491.60901 -0.09115654 -0.048958648 -0.11319793 -0.11131304 -491.60901 0 1114142 -491.60901 -491.60901 -0.0068314519 -0.0065869977 -0.0090165569 -0.0048908012 -491.60901 0 Loop time of 10.9119 on 1 procs for 313 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.608014002 -491.609014293 -491.609014293 Force two-norm initial, final = 1.03594 1.28279e-05 Force max component initial, final = 0.719373 7.13461e-06 Final line search alpha, max atom move = 1 7.13461e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7343 | 9.7343 | 9.7343 | 0.0 | 89.21 Neigh | 0.41893 | 0.41893 | 0.41893 | 0.0 | 3.84 Comm | 0.29564 | 0.29564 | 0.29564 | 0.0 | 2.71 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.021177 | 0.021177 | 0.021177 | 0.0 | 0.19 Other | | 0.4418 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114142 -491.52743 -491.52743 168.17191 -939.99314 653.88732 790.62155 -491.52743 0 1114200 -491.52894 -491.52894 -15.466015 -51.580513 -23.234781 28.417247 -491.52894 0 1114300 -491.52897 -491.52897 -0.89490161 -5.1398534 3.9204161 -1.4652675 -491.52897 0 1114400 -491.52897 -491.52897 -0.44993997 -3.4365504 1.4661103 0.62062017 -491.52897 0 1114500 -491.52897 -491.52897 -0.093697285 -0.12130177 -0.18112135 0.021331263 -491.52897 0 1114600 -491.52897 -491.52897 -0.02811638 -0.085581875 -0.036158196 0.03739093 -491.52897 0 1114700 -491.52897 -491.52897 -0.0016624842 0.0019363545 -0.0075282327 0.00060442556 -491.52897 0 1114800 -491.52897 -491.52897 -7.4097172e-05 -3.0511987e-05 -6.6500327e-05 -0.0001252792 -491.52897 0 1114900 -491.52897 -491.52897 5.0798895e-07 8.7092494e-07 9.0815143e-07 -2.5510951e-07 -491.52897 0 1115000 -491.52897 -491.52897 6.4062305e-09 4.2664879e-09 9.1901066e-09 5.7620971e-09 -491.52897 0 1115017 -491.52897 -491.52897 2.9177871e-09 -5.1740716e-10 1.4927756e-08 -5.6569878e-09 -491.52897 0 Loop time of 29.9843 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.527429414 -491.52897489 -491.52897489 Force two-norm initial, final = 1.12221 1.40603e-11 Force max component initial, final = 0.744007 1.18134e-11 Final line search alpha, max atom move = 1 1.18134e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.278 | 27.278 | 27.278 | 0.0 | 90.97 Neigh | 0.69783 | 0.69783 | 0.69783 | 0.0 | 2.33 Comm | 0.63233 | 0.63233 | 0.63233 | 0.0 | 2.11 Output | 0.020936 | 0.020936 | 0.020936 | 0.0 | 0.07 Modify | 0.0020573 | 0.0020573 | 0.0020573 | 0.0 | 0.01 Other | | 1.354 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115017 -491.43921 -491.43921 190.61568 -896.30953 590.7269 877.42968 -491.43921 0 1115100 -491.44098 -491.44098 18.728215 8.7229555 52.542332 -5.0806427 -491.44098 0 1115200 -491.44099 -491.44099 1.5147914 -0.3857527 2.5684429 2.361684 -491.44099 0 1115300 -491.44099 -491.44099 1.3165251 1.0212541 1.7257331 1.202588 -491.44099 0 1115400 -491.44099 -491.44099 -0.23712552 -0.35209688 -0.1841671 -0.17511259 -491.44099 0 1115444 -491.44099 -491.44099 -0.002349396 0.00051774298 0.0087183048 -0.016284236 -491.44099 0 Loop time of 15.0266 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.439209596 -491.440991199 -491.440991199 Force two-norm initial, final = 1.12268 1.83356e-05 Force max component initial, final = 0.709499 1.28888e-05 Final line search alpha, max atom move = 1 1.28888e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.338 | 13.338 | 13.338 | 0.0 | 88.76 Neigh | 0.64089 | 0.64089 | 0.64089 | 0.0 | 4.27 Comm | 0.25789 | 0.25789 | 0.25789 | 0.0 | 1.72 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.01 Other | | 0.789 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115444 -491.35373 -491.35373 186.74523 -801.37715 504.26899 857.34385 -491.35373 0 1115500 -491.35533 -491.35533 -27.785873 -12.307965 -22.374546 -48.675108 -491.35533 0 1115600 -491.35537 -491.35537 -1.2030785 -3.8609954 -6.7684233 7.0201832 -491.35537 0 1115700 -491.35537 -491.35537 1.491308 -2.7842716 -1.1230815 8.3812772 -491.35537 0 1115800 -491.35537 -491.35537 -0.52542517 -4.3999171 3.1645765 -0.34093492 -491.35537 0 1115900 -491.35537 -491.35537 -0.0048608698 -0.012412051 -0.0073153444 0.0051447858 -491.35537 0 1116000 -491.35537 -491.35537 -0.0053430765 -0.0086596556 -0.00024546789 -0.0071241059 -491.35537 0 1116100 -491.35537 -491.35537 -4.2208564e-06 2.2930773e-06 -1.9612544e-06 -1.2994392e-05 -491.35537 0 1116200 -491.35537 -491.35537 -2.8824678e-08 -1.0744269e-06 1.3363078e-06 -3.4835487e-07 -491.35537 0 1116293 -491.35537 -491.35537 -1.6071764e-09 -9.9861542e-10 -6.1252277e-09 2.302314e-09 -491.35537 0 Loop time of 29.0494 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 = -491.353725305 -491.355370102 -491.355370102 Force two-norm initial, final = 1.03705 6.32852e-12 Force max component initial, final = 0.678729 4.84877e-12 Final line search alpha, max atom move = 1 4.84877e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.271 | 26.271 | 26.271 | 0.0 | 90.44 Neigh | 0.77924 | 0.77924 | 0.77924 | 0.0 | 2.68 Comm | 0.44167 | 0.44167 | 0.44167 | 0.0 | 1.52 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.01 Other | | 1.555 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116293 -491.27924 -491.27924 159.45007 -669.08641 401.70844 745.72817 -491.27924 0 1116300 -491.28011 -491.28011 -98.930882 -392.48972 122.45903 -26.761952 -491.28011 0 1116400 -491.28047 -491.28047 -2.1112743 -22.344568 -42.538007 58.548752 -491.28047 0 1116500 -491.28047 -491.28047 -1.1607438 -3.6029732 -0.80294628 0.92368797 -491.28047 0 1116600 -491.28047 -491.28047 -0.012956639 -0.13313704 -0.79537082 0.88963794 -491.28047 0 1116700 -491.28047 -491.28047 0.0028490472 -0.030779322 0.019964427 0.019362036 -491.28047 0 1116800 -491.28047 -491.28047 -0.00032504021 -0.010575727 0.0058971384 0.0037034684 -491.28047 0 1116900 -491.28047 -491.28047 -9.0407112e-05 -0.0001320574 -4.3176033e-05 -9.5987899e-05 -491.28047 0 1116982 -491.28047 -491.28047 -2.7457698e-07 5.3575097e-05 -2.27759e-05 -3.1622928e-05 -491.28047 0 Loop time of 23.7471 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 = -491.279237867 -491.280469661 -491.280469661 Force two-norm initial, final = 0.87794 5.2856e-08 Force max component initial, final = 0.590432 4.2432e-08 Final line search alpha, max atom move = 1 4.2432e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.318 | 21.318 | 21.318 | 0.0 | 89.77 Neigh | 0.68522 | 0.68522 | 0.68522 | 0.0 | 2.89 Comm | 0.62424 | 0.62424 | 0.62424 | 0.0 | 2.63 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.034358 | 0.034358 | 0.034358 | 0.0 | 0.14 Other | | 1.085 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116982 -491.22182 -491.22182 128.06743 -496.48274 295.81285 584.87217 -491.22182 0 1117000 -491.22248 -491.22248 -18.834763 -31.460996 -27.66787 2.6245757 -491.22248 0 1117100 -491.22255 -491.22255 4.2148145 4.3636019 2.6623732 5.6184685 -491.22255 0 1117200 -491.22256 -491.22256 0.33236838 0.53755626 1.7099162 -1.2503673 -491.22256 0 1117300 -491.22256 -491.22256 0.036060721 0.05957498 0.036562975 0.012044208 -491.22256 0 1117400 -491.22256 -491.22256 -0.00022532434 -0.00077298065 0.00081901249 -0.00072200487 -491.22256 0 1117500 -491.22256 -491.22256 8.9612376e-08 6.824515e-08 2.4095944e-07 -4.0367459e-08 -491.22256 0 1117530 -491.22256 -491.22256 1.2855956e-07 3.5125042e-07 1.6809499e-07 -1.3366674e-07 -491.22256 0 Loop time of 18.7407 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.221818575 -491.222555646 -491.222555646 Force two-norm initial, final = 0.669387 3.88736e-10 Force max component initial, final = 0.463118 2.78197e-10 Final line search alpha, max atom move = 1 2.78197e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.024 | 17.024 | 17.024 | 0.0 | 90.84 Neigh | 0.42889 | 0.42889 | 0.42889 | 0.0 | 2.29 Comm | 0.35796 | 0.35796 | 0.35796 | 0.0 | 1.91 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.021637 | 0.021637 | 0.021637 | 0.0 | 0.12 Other | | 0.9084 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 1117530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117530 -491.18562 -491.18562 77.379996 -307.85124 175.35591 364.63532 -491.18562 0 1117600 -491.18591 -491.18591 14.095537 4.618096 16.809956 20.858558 -491.18591 0 1117700 -491.18591 -491.18591 0.98530806 2.4762416 1.04976 -0.57007744 -491.18591 0 1117800 -491.18591 -491.18591 0.24223876 0.49023784 0.62807023 -0.3915918 -491.18591 0 1117900 -491.18591 -491.18591 0.16536861 0.041228102 0.29832321 0.15655453 -491.18591 0 1117964 -491.18591 -491.18591 -0.00048785881 0.0004145151 0.0013132605 -0.0031913521 -491.18591 0 Loop time of 14.7993 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.185616267 -491.185911889 -491.185911889 Force two-norm initial, final = 0.414555 8.88425e-06 Force max component initial, final = 0.28875 2.52709e-06 Final line search alpha, max atom move = 1 2.52709e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.419 | 13.419 | 13.419 | 0.0 | 90.67 Neigh | 0.35507 | 0.35507 | 0.35507 | 0.0 | 2.40 Comm | 0.34821 | 0.34821 | 0.34821 | 0.0 | 2.35 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.017354 | 0.017354 | 0.017354 | 0.0 | 0.12 Other | | 0.6594 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117964 -491.173 -491.173 25.248154 -106.25399 57.527512 124.47094 -491.173 0 1118000 -491.17304 -491.17304 8.6264775 13.689203 6.9853142 5.2049148 -491.17304 0 1118100 -491.17304 -491.17304 0.34710975 -1.6460781 -0.0072432924 2.6946506 -491.17304 0 1118200 -491.17304 -491.17304 -0.059465175 -0.1412442 0.086780474 -0.1239318 -491.17304 0 1118300 -491.17304 -491.17304 -0.0017610571 -0.0029864157 -0.00071878067 -0.001577975 -491.17304 0 1118400 -491.17304 -491.17304 1.3513885e-08 -5.668523e-08 7.231995e-08 2.4906936e-08 -491.17304 0 1118500 -491.17304 -491.17304 -1.8249212e-08 -1.9785832e-08 -1.9760047e-08 -1.5201756e-08 -491.17304 0 1118534 -491.17304 -491.17304 -6.8707262e-09 -1.1615278e-08 -3.0741543e-09 -5.9227459e-09 -491.17304 0 Loop time of 18.9381 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.17299546 -491.173039151 -491.173039151 Force two-norm initial, final = 0.142646 1.42569e-11 Force max component initial, final = 0.0985718 9.1989e-12 Final line search alpha, max atom move = 1 9.1989e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.483 | 17.483 | 17.483 | 0.0 | 92.32 Neigh | 0.072705 | 0.072705 | 0.072705 | 0.0 | 0.38 Comm | 0.35399 | 0.35399 | 0.35399 | 0.0 | 1.87 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.01 Other | | 1.027 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118534 -491.18475 -491.18475 -21.559914 99.613731 -52.929428 -111.36405 -491.18475 0 1118600 -491.18478 -491.18478 0.60033645 0.065631262 2.0220214 -0.28664326 -491.18478 0 1118700 -491.18478 -491.18478 0.026940604 0.45807456 0.13776187 -0.51501462 -491.18478 0 1118800 -491.18478 -491.18478 -0.17388725 -0.22464868 -0.081667923 -0.21534515 -491.18478 0 1118900 -491.18478 -491.18478 -0.00056346112 -0.004597179 0.0075421638 -0.0046353682 -491.18478 0 1119000 -491.18478 -491.18478 -7.7589249e-06 -8.5260762e-06 -8.5017383e-06 -6.2489601e-06 -491.18478 0 1119100 -491.18478 -491.18478 5.1918647e-09 2.0179837e-09 1.4212715e-08 -6.5510426e-10 -491.18478 0 1119179 -491.18478 -491.18478 -3.6963956e-09 -2.5741966e-08 -2.2486597e-09 1.6901439e-08 -491.18478 0 Loop time of 21.696 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.18474634 -491.184784368 -491.184784368 Force two-norm initial, final = 0.130566 2.57058e-11 Force max component initial, final = 0.0881935 2.03851e-11 Final line search alpha, max atom move = 1 2.03851e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.135 | 20.135 | 20.135 | 0.0 | 92.81 Neigh | 0.18588 | 0.18588 | 0.18588 | 0.0 | 0.86 Comm | 0.3436 | 0.3436 | 0.3436 | 0.0 | 1.58 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.01 Other | | 1.03 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119179 -491.22009 -491.22009 -71.512687 301.2266 -167.79978 -347.96488 -491.22009 0 1119200 -491.22032 -491.22032 -43.886186 -26.284379 -46.340178 -59.034001 -491.22032 0 1119300 -491.22036 -491.22036 -9.3747286 -5.8351363 -14.032608 -8.2564411 -491.22036 0 1119400 -491.22036 -491.22036 0.050931981 -0.080263869 0.094976408 0.1380834 -491.22036 0 1119500 -491.22036 -491.22036 0.0088790758 0.010885309 -0.0029487087 0.018700627 -491.22036 0 1119600 -491.22036 -491.22036 1.1394596e-06 -2.8874304e-05 3.897111e-05 -6.6784269e-06 -491.22036 0 1119697 -491.22036 -491.22036 1.2093611e-07 1.8971655e-07 1.6291856e-07 1.0173226e-08 -491.22036 0 Loop time of 17.7285 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.220087162 -491.220363302 -491.220363302 Force two-norm initial, final = 0.399378 3.46722e-10 Force max component initial, final = 0.275563 1.5022e-10 Final line search alpha, max atom move = 1 1.5022e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.156 | 16.156 | 16.156 | 0.0 | 91.13 Neigh | 0.37448 | 0.37448 | 0.37448 | 0.0 | 2.11 Comm | 0.29699 | 0.29699 | 0.29699 | 0.0 | 1.68 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.12 Other | | 0.8793 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119697 -491.27666 -491.27666 -121.08957 483.43305 -285.67245 -561.02932 -491.27666 0 1119700 -491.27681 -491.27681 50.803651 -109.24022 434.42228 -172.77111 -491.27681 0 1119800 -491.27735 -491.27735 2.968955 14.525475 2.2393139 -7.8579243 -491.27735 0 1119900 -491.27736 -491.27736 2.4558184 9.2035401 0.94735615 -2.7834409 -491.27736 0 1120000 -491.27736 -491.27736 0.41328057 1.1992867 -1.7885509 1.8291059 -491.27736 0 1120100 -491.27736 -491.27736 0.31964939 -0.019922362 0.41574369 0.56312684 -491.27736 0 1120200 -491.27736 -491.27736 -0.053827102 0.060030387 -0.058153355 -0.16335834 -491.27736 0 1120300 -491.27736 -491.27736 -9.7604813e-05 -0.0016596344 0.00028592764 0.0010808923 -491.27736 0 1120400 -491.27736 -491.27736 4.0052668e-05 7.6987951e-05 2.5614255e-05 1.7555799e-05 -491.27736 0 1120500 -491.27736 -491.27736 -1.3677614e-08 -2.1616249e-08 6.5427982e-09 -2.595939e-08 -491.27736 0 1120600 -491.27736 -491.27736 -1.504254e-09 -3.2630722e-09 1.2187211e-09 -2.4684111e-09 -491.27736 0 1120603 -491.27736 -491.27736 -1.1156032e-08 -7.8387232e-10 -1.0894168e-08 -2.1790057e-08 -491.27736 0 Loop time of 31.4232 on 1 procs for 906 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.27665911 -491.277360583 -491.277360583 Force two-norm initial, final = 0.64616 1.94136e-11 Force max component initial, final = 0.444275 1.72565e-11 Final line search alpha, max atom move = 1 1.72565e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.522 | 28.522 | 28.522 | 0.0 | 90.77 Neigh | 0.78744 | 0.78744 | 0.78744 | 0.0 | 2.51 Comm | 0.52502 | 0.52502 | 0.52502 | 0.0 | 1.67 Output | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.00 Modify | 0.0021727 | 0.0021727 | 0.0021727 | 0.0 | 0.01 Other | | 1.586 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120603 -491.35043 -491.35043 -150.69596 648.28342 -384.33629 -716.03501 -491.35043 0 1120700 -491.3516 -491.3516 6.3016877 11.460422 8.7311037 -1.2864629 -491.3516 0 1120800 -491.35161 -491.35161 -0.081225599 -0.061364676 -0.15830953 -0.024002592 -491.35161 0 1120900 -491.35161 -491.35161 0.096700782 0.0094564277 0.21881601 0.061829907 -491.35161 0 1121000 -491.35161 -491.35161 -1.2084419e-05 0.00031190245 -0.00040091948 5.2763772e-05 -491.35161 0 1121100 -491.35161 -491.35161 -1.4378434e-07 -1.2073567e-07 -2.1552774e-07 -9.5089604e-08 -491.35161 0 1121200 -491.35161 -491.35161 5.8932487e-08 4.7395576e-08 -4.6401492e-08 1.7580338e-07 -491.35161 0 1121300 -491.35161 -491.35161 9.064796e-09 1.9666663e-08 4.8660926e-09 2.661632e-09 -491.35161 0 1121330 -491.35161 -491.35161 3.130642e-09 7.597447e-09 5.8402323e-10 1.2104557e-09 -491.35161 0 Loop time of 24.7201 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 = energy tolerance Energy initial, next-to-last, final = -491.350429701 -491.351609694 -491.351609694 Force two-norm initial, final = 0.84552 7.00244e-12 Force max component initial, final = 0.56698 6.01398e-12 Final line search alpha, max atom move = 1 6.01398e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.524 | 22.524 | 22.524 | 0.0 | 91.12 Neigh | 0.4223 | 0.4223 | 0.4223 | 0.0 | 1.71 Comm | 0.6707 | 0.6707 | 0.6707 | 0.0 | 2.71 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.01 Other | | 1.101 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 1121330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121330 -491.43527 -491.43527 -178.25724 775.7509 -482.79292 -827.7297 -491.43527 0 1121400 -491.43682 -491.43682 4.7891832 7.1934415 -7.0552458 14.229354 -491.43682 0 1121500 -491.43685 -491.43685 0.13808518 -0.15654525 0.13529279 0.43550799 -491.43685 0 1121600 -491.43685 -491.43685 0.0047007868 0.01466134 0.0086851554 -0.0092441354 -491.43685 0 1121700 -491.43685 -491.43685 6.1674117e-05 -4.7926921e-06 -1.284423e-05 0.00020265927 -491.43685 0 1121800 -491.43685 -491.43685 5.5461683e-07 5.3578197e-07 6.1102075e-07 5.1704778e-07 -491.43685 0 1121900 -491.43685 -491.43685 6.3840054e-09 9.7676922e-09 3.4794805e-09 5.9048435e-09 -491.43685 0 1121947 -491.43685 -491.43685 -1.5173393e-08 -2.2905403e-08 -1.428523e-08 -8.3295459e-09 -491.43685 0 Loop time of 21.1721 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.435266516 -491.436851091 -491.436851091 Force two-norm initial, final = 1.00086 2.37183e-11 Force max component initial, final = 0.655363 1.81284e-11 Final line search alpha, max atom move = 1 1.81284e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.784 | 18.784 | 18.784 | 0.0 | 88.72 Neigh | 0.75437 | 0.75437 | 0.75437 | 0.0 | 3.56 Comm | 0.48532 | 0.48532 | 0.48532 | 0.0 | 2.29 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.01 Other | | 1.147 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121947 -491.52311 -491.52311 -179.37589 869.13446 -563.54385 -843.71827 -491.52311 0 1122000 -491.52478 -491.52478 0.79691477 -11.41381 6.9381972 6.8663575 -491.52478 0 1122100 -491.52483 -491.52483 1.2219504 3.0515137 3.8132747 -3.1989372 -491.52483 0 1122200 -491.52483 -491.52483 0.444618 -1.076986 2.00955 0.40129008 -491.52483 0 1122300 -491.52483 -491.52483 0.24960322 0.082256793 -2.4048 3.0713529 -491.52483 0 1122400 -491.52483 -491.52483 0.007562626 0.10383998 -0.037741662 -0.043410444 -491.52483 0 1122500 -491.52483 -491.52483 0.0051034378 0.0067466908 0.0060908385 0.0024727843 -491.52483 0 1122600 -491.52483 -491.52483 0.00021526341 0.00032209309 0.00020107814 0.00012261901 -491.52483 0 1122686 -491.52483 -491.52483 -3.3964428e-06 -2.3915123e-06 -2.6027534e-06 -5.1950627e-06 -491.52483 0 Loop time of 25.1139 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.523108932 -491.52483144 -491.52483144 Force two-norm initial, final = 1.08187 5.11385e-09 Force max component initial, final = 0.688072 4.11327e-09 Final line search alpha, max atom move = 1 4.11327e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.523 | 22.523 | 22.523 | 0.0 | 89.68 Neigh | 0.76349 | 0.76349 | 0.76349 | 0.0 | 3.04 Comm | 0.52566 | 0.52566 | 0.52566 | 0.0 | 2.09 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.01 Other | | 1.3 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 1122686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122686 -491.60377 -491.60377 -165.80483 906.72659 -631.63688 -772.5042 -491.60377 0 1122700 -491.60506 -491.60506 -98.406098 -22.676401 -96.193572 -176.34832 -491.60506 0 1122800 -491.60528 -491.60528 -3.8538727 0.28146558 -2.2342316 -9.6088521 -491.60528 0 1122900 -491.60528 -491.60528 -3.7783978 -4.7610073 -6.6339837 0.059797496 -491.60528 0 1123000 -491.60528 -491.60528 0.20967339 0.59693251 2.1536525 -2.1215648 -491.60528 0 1123100 -491.60528 -491.60528 0.20965519 0.41121606 0.096375179 0.12137434 -491.60528 0 1123200 -491.60528 -491.60528 -0.0076512236 -0.0060597385 -0.0080654435 -0.0088284887 -491.60528 0 1123300 -491.60528 -491.60528 -0.0011322404 -0.0025626429 0.0023424715 -0.0031765497 -491.60528 0 1123400 -491.60528 -491.60528 2.7187349e-05 -0.00016269583 0.00017337204 7.0885831e-05 -491.60528 0 1123500 -491.60528 -491.60528 -3.0258548e-05 9.4463892e-05 -0.00024220603 5.6966497e-05 -491.60528 0 1123600 -491.60528 -491.60528 -4.6833525e-06 -3.6579401e-06 -6.7125075e-06 -3.6796098e-06 -491.60528 0 1123700 -491.60528 -491.60528 -1.7215932e-09 4.3665293e-08 4.9356132e-08 -9.8186205e-08 -491.60528 0 1123712 -491.60528 -491.60528 4.6324602e-10 -7.7164034e-08 1.31517e-07 -5.2963231e-08 -491.60528 0 Loop time of 34.9013 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.603767147 -491.605284644 -491.605284644 Force two-norm initial, final = 1.08751 1.6222e-10 Force max component initial, final = 0.717756 1.04124e-10 Final line search alpha, max atom move = 1 1.04124e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.541 | 31.541 | 31.541 | 0.0 | 90.37 Neigh | 0.86973 | 0.86973 | 0.86973 | 0.0 | 2.49 Comm | 0.6198 | 0.6198 | 0.6198 | 0.0 | 1.78 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.00 Modify | 0.0023994 | 0.0023994 | 0.0023994 | 0.0 | 0.01 Other | | 1.868 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123712 -491.66562 -491.66562 -122.55422 891.55607 -673.63361 -585.58511 -491.66562 0 1123800 -491.6666 -491.6666 -0.47603852 -3.8193169 -5.0947049 7.4859063 -491.6666 0 1123900 -491.66661 -491.66661 2.2036602 1.8599529 0.69716558 4.0538622 -491.66661 0 1124000 -491.66661 -491.66661 0.030404034 0.11424131 0.019238698 -0.042267904 -491.66661 0 1124100 -491.66661 -491.66661 -0.15579762 -0.22186908 -0.10474545 -0.14077834 -491.66661 0 1124163 -491.66661 -491.66661 0.015201391 -0.010370952 0.015749662 0.040225463 -491.66661 0 Loop time of 15.5733 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.665617159 -491.666610921 -491.666610921 Force two-norm initial, final = 1.01141 4.00697e-05 Force max component initial, final = 0.705678 3.18417e-05 Final line search alpha, max atom move = 1 3.18417e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.772 | 13.772 | 13.772 | 0.0 | 88.43 Neigh | 0.66556 | 0.66556 | 0.66556 | 0.0 | 4.27 Comm | 0.43406 | 0.43406 | 0.43406 | 0.0 | 2.79 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.01 Other | | 0.7003 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124163 -491.69673 -491.69673 -59.844824 802.98419 -688.44759 -294.07107 -491.69673 0 1124200 -491.69712 -491.69712 3.1723224 -8.5620912 6.705517 11.373541 -491.69712 0 1124300 -491.69714 -491.69714 -2.6620338 -2.5984724 -3.7450119 -1.642617 -491.69714 0 1124400 -491.69714 -491.69714 1.6027919 3.0953811 1.0304954 0.68249927 -491.69714 0 1124500 -491.69714 -491.69714 -0.7644022 -1.775762 -0.36212837 -0.15531628 -491.69714 0 1124600 -491.69714 -491.69714 -1.2365214 -0.15979784 -0.3271664 -3.2225999 -491.69714 0 1124677 -491.69714 -491.69714 -0.070779795 -0.11103463 -0.11665878 0.01535403 -491.69714 0 Loop time of 17.2731 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.696730488 -491.697136922 -491.697136922 Force two-norm initial, final = 0.873008 0.000171614 Force max component initial, final = 0.635526 9.23538e-05 Final line search alpha, max atom move = 1 9.23538e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.775 | 15.775 | 15.775 | 0.0 | 91.33 Neigh | 0.27736 | 0.27736 | 0.27736 | 0.0 | 1.61 Comm | 0.38744 | 0.38744 | 0.38744 | 0.0 | 2.24 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.01 Other | | 0.8313 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 1124677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124677 -491.68667 -491.68667 26.110312 655.85207 -677.93505 100.41392 -491.68667 0 1124700 -491.68686 -491.68686 -3.7596566 -3.8378249 -2.6683172 -4.7728276 -491.68686 0 1124800 -491.68687 -491.68687 -0.079807036 -0.072703957 0.35657111 -0.52328826 -491.68687 0 1124900 -491.68687 -491.68687 -0.39002574 -1.2438314 0.24844713 -0.17469289 -491.68687 0 1125000 -491.68687 -491.68687 -0.14780449 0.0037712896 -0.18540668 -0.26177809 -491.68687 0 1125100 -491.68687 -491.68687 0.0046823638 0.007600644 0.0074748431 -0.0010283957 -491.68687 0 1125200 -491.68687 -491.68687 -0.0010779422 -0.0018203141 -0.0005560397 -0.00085747292 -491.68687 0 1125209 -491.68687 -491.68687 -1.0075511e-05 9.0709226e-05 -0.00012227405 1.3382899e-06 -491.68687 0 Loop time of 17.7006 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.686670899 -491.686869445 -491.686869445 Force two-norm initial, final = 0.751946 5.09565e-07 Force max component initial, final = 0.536537 1.40081e-07 Final line search alpha, max atom move = 1 1.40081e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.363 | 16.363 | 16.363 | 0.0 | 92.44 Neigh | 0.18154 | 0.18154 | 0.18154 | 0.0 | 1.03 Comm | 0.3718 | 0.3718 | 0.3718 | 0.0 | 2.10 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.01 Other | | 0.783 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125209 -491.62898 -491.62898 118.90103 441.90508 -638.60173 553.39974 -491.62898 0 1125300 -491.62977 -491.62977 0.33732767 -2.3619387 -3.7598156 7.1337373 -491.62977 0 1125400 -491.62977 -491.62977 -5.3034885 -7.3596413 -8.1573883 -0.39343595 -491.62977 0 1125500 -491.62977 -491.62977 -0.60122554 -1.1316022 -0.94556108 0.27348661 -491.62977 0 1125600 -491.62977 -491.62977 -0.005352646 -0.0064718367 0.21428625 -0.22387235 -491.62977 0 1125700 -491.62977 -491.62977 -0.018317319 -0.051269888 -0.047410406 0.043728338 -491.62977 0 1125800 -491.62977 -491.62977 -0.0032019542 0.0021400467 -0.0013205443 -0.010425365 -491.62977 0 1125900 -491.62977 -491.62977 0.00068931194 0.00057211024 0.00080987111 0.00068595448 -491.62977 0 1126000 -491.62977 -491.62977 -1.0059329e-07 6.937638e-07 -7.2785538e-07 -2.6768829e-07 -491.62977 0 1126100 -491.62977 -491.62977 -1.4790313e-08 -1.4741822e-08 -1.9780911e-10 -2.9431308e-08 -491.62977 0 1126160 -491.62977 -491.62977 4.6251844e-09 5.5390308e-10 4.4675805e-09 8.8540695e-09 -491.62977 0 Loop time of 31.8626 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.628978101 -491.62977492 -491.62977492 Force two-norm initial, final = 0.770565 1.27409e-11 Force max component initial, final = 0.505414 7.00691e-12 Final line search alpha, max atom move = 1 7.00691e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.288 | 29.288 | 29.288 | 0.0 | 91.92 Neigh | 0.36222 | 0.36222 | 0.36222 | 0.0 | 1.14 Comm | 0.63182 | 0.63182 | 0.63182 | 0.0 | 1.98 Output | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.00 Modify | 0.0022411 | 0.0022411 | 0.0022411 | 0.0 | 0.01 Other | | 1.578 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 1126160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126160 -491.52279 -491.52279 223.25992 203.34344 -569.35453 1035.7908 -491.52279 0 1126200 -491.52504 -491.52504 -252.33753 -350.7241 -171.45443 -234.83406 -491.52504 0 1126300 -491.52517 -491.52517 -12.311941 -7.7805425 0.94907646 -30.104356 -491.52517 0 1126400 -491.52517 -491.52517 2.5794327 0.51069382 3.4463635 3.7812406 -491.52517 0 1126500 -491.52518 -491.52518 -0.37645527 -0.91579124 -0.019238224 -0.19433634 -491.52518 0 1126600 -491.52518 -491.52518 0.019658342 0.014468981 0.023348908 0.021157135 -491.52518 0 1126700 -491.52518 -491.52518 0.0022325541 0.0016568509 0.0027491571 0.0022916545 -491.52518 0 1126800 -491.52518 -491.52518 1.1039544e-05 -1.1044359e-05 8.0089257e-06 3.6154065e-05 -491.52518 0 1126900 -491.52518 -491.52518 -7.6067896e-07 -8.9212902e-07 -7.0885191e-07 -6.8105594e-07 -491.52518 0 1127000 -491.52518 -491.52518 1.3995438e-08 3.1302669e-08 4.8070659e-09 5.8765784e-09 -491.52518 0 1127003 -491.52518 -491.52518 -4.4909831e-09 -2.6629151e-08 8.7160431e-08 -7.4004229e-08 -491.52518 0 Loop time of 28.563 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.522794022 -491.525175149 -491.525175149 Force two-norm initial, final = 0.990742 1.04324e-10 Force max component initial, final = 0.81982 6.90086e-11 Final line search alpha, max atom move = 1 6.90086e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.08 | 26.08 | 26.08 | 0.0 | 91.31 Neigh | 0.65049 | 0.65049 | 0.65049 | 0.0 | 2.28 Comm | 0.57519 | 0.57519 | 0.57519 | 0.0 | 2.01 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0020123 | 0.0020123 | 0.0020123 | 0.0 | 0.01 Other | | 1.254 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127003 -491.37343 -491.37343 311.37747 -52.027734 -491.8109 1477.971 -491.37343 0 1127100 -491.37804 -491.37804 -3.4477857 1.619106 -5.1718644 -6.7905988 -491.37804 0 1127200 -491.37806 -491.37806 -0.26359846 0.053231684 -0.53153741 -0.31248964 -491.37806 0 1127300 -491.37807 -491.37807 0.53417369 0.13524475 -0.74242152 2.2096978 -491.37807 0 1127400 -491.37807 -491.37807 0.098258396 0.12925803 0.15407714 0.011440023 -491.37807 0 1127500 -491.37807 -491.37807 -2.8524551e-05 -0.00083814896 -0.00077707904 0.0015296543 -491.37807 0 1127600 -491.37807 -491.37807 -5.3256776e-06 1.3574479e-05 -1.2092384e-05 -1.7459128e-05 -491.37807 0 1127700 -491.37807 -491.37807 9.5018631e-09 -3.0256846e-10 3.6662622e-08 -7.8544637e-09 -491.37807 0 1127800 -491.37807 -491.37807 3.4507982e-09 1.8576984e-09 8.8158168e-09 -3.2112057e-10 -491.37807 0 1127900 -491.37807 -491.37807 9.4220257e-10 7.3290411e-10 -7.3729349e-10 2.8309971e-09 -491.37807 0 Loop time of 30.3324 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.373434507 -491.378065043 -491.378065043 Force two-norm initial, final = 1.29771 3.32113e-12 Force max component initial, final = 1.16995 2.24056e-12 Final line search alpha, max atom move = 1 2.24056e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.703 | 27.703 | 27.703 | 0.0 | 91.33 Neigh | 0.60266 | 0.60266 | 0.60266 | 0.0 | 1.99 Comm | 0.73119 | 0.73119 | 0.73119 | 0.0 | 2.41 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.07 Other | | 1.273 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127900 -491.19097 -491.19097 387.34792 -285.04575 -405.84458 1852.9341 -491.19097 0 1128000 -491.19789 -491.19789 3.4828573 27.980344 -28.9444 11.412629 -491.19789 0 1128100 -491.19794 -491.19794 -0.83234618 -1.3048854 -0.19149906 -1.0006541 -491.19794 0 1128200 -491.19794 -491.19794 -0.30139706 -0.5917221 0.11568026 -0.42814934 -491.19794 0 1128300 -491.19794 -491.19794 -0.039430618 0.053294594 -0.26639756 0.094811115 -491.19794 0 1128400 -491.19794 -491.19794 0.0030707493 0.0028261773 0.0029867454 0.0033993252 -491.19794 0 1128500 -491.19794 -491.19794 2.4005382e-06 7.4522185e-05 -1.0578399e-05 -5.6742172e-05 -491.19794 0 1128600 -491.19794 -491.19794 -2.3987177e-06 -3.1587472e-06 -6.3228732e-06 2.2854674e-06 -491.19794 0 1128659 -491.19794 -491.19794 -7.4481413e-08 -8.929572e-08 1.7307338e-08 -1.5145586e-07 -491.19794 0 Loop time of 25.9993 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.190965935 -491.197937375 -491.197937375 Force two-norm initial, final = 1.59837 1.6228e-10 Force max component initial, final = 1.46703 1.19886e-10 Final line search alpha, max atom move = 1 1.19886e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.241 | 23.241 | 23.241 | 0.0 | 89.39 Neigh | 0.85693 | 0.85693 | 0.85693 | 0.0 | 3.30 Comm | 0.61663 | 0.61663 | 0.61663 | 0.0 | 2.37 Output | 0.016713 | 0.016713 | 0.016713 | 0.0 | 0.06 Modify | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 0.01 Other | | 1.267 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 1128659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128659 -490.9879 -490.9879 439.47102 -477.49639 -317.27254 2113.182 -490.9879 0 1128700 -490.9961 -490.9961 -29.051821 -107.42815 -9.5649041 29.837592 -490.9961 0 1128800 -490.99665 -490.99665 -1.3218324 -0.32138991 3.4002993 -7.0444067 -490.99665 0 1128900 -490.99665 -490.99665 -1.9494732 0.93090182 -3.7083907 -3.0709309 -490.99665 0 1129000 -490.99665 -490.99665 -0.93915774 1.087907 -2.4583275 -1.4470528 -490.99665 0 1129100 -490.99665 -490.99665 -0.097593926 -0.29538344 -0.54619868 0.54880034 -490.99665 0 1129200 -490.99665 -490.99665 0.00052228644 0.00044096145 0.00056918313 0.00055671473 -490.99665 0 1129300 -490.99665 -490.99665 3.619092e-05 3.9105703e-05 5.1346164e-05 1.8120893e-05 -490.99665 0 1129400 -490.99665 -490.99665 1.6127538e-08 3.9405599e-08 2.2911951e-09 6.68582e-09 -490.99665 0 1129500 -490.99665 -490.99665 1.3261826e-08 -3.4244829e-09 1.7219249e-08 2.5990712e-08 -490.99665 0 1129540 -490.99665 -490.99665 1.6902169e-09 -5.7913117e-10 2.2836933e-09 3.3660885e-09 -490.99665 0 Loop time of 30.0848 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 = -490.987897033 -490.996651355 -490.996651355 Force two-norm initial, final = 1.82294 5.69496e-12 Force max component initial, final = 1.67346 2.66505e-12 Final line search alpha, max atom move = 1 2.66505e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.226 | 27.226 | 27.226 | 0.0 | 90.50 Neigh | 0.85348 | 0.85348 | 0.85348 | 0.0 | 2.84 Comm | 0.7983 | 0.7983 | 0.7983 | 0.0 | 2.65 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.042844 | 0.042844 | 0.042844 | 0.0 | 0.14 Other | | 1.164 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129540 -490.77679 -490.77679 463.72211 -611.54054 -243.80444 2246.5113 -490.77679 0 1129600 -490.78614 -490.78614 -28.19753 -37.6457 -5.2464753 -41.700414 -490.78614 0 1129700 -490.78638 -490.78638 -7.9482591 -9.4359302 -5.1248575 -9.2839895 -490.78638 0 1129800 -490.78638 -490.78638 -0.14076001 -0.59683322 0.43598722 -0.26143404 -490.78638 0 1129900 -490.78638 -490.78638 -0.017582564 -0.024222532 -0.011698933 -0.016826226 -490.78638 0 1130000 -490.78638 -490.78638 0.00013014604 7.0878365e-05 0.0001692186 0.00015034116 -490.78638 0 1130100 -490.78638 -490.78638 9.69956e-07 -1.5254579e-07 2.9901532e-06 7.2260639e-08 -490.78638 0 1130153 -490.78638 -490.78638 -7.3274675e-07 -5.6926021e-07 -9.9317069e-07 -6.3580934e-07 -490.78638 0 Loop time of 21.0874 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.77678713 -490.786377991 -490.786377991 Force two-norm initial, final = 1.9467 1.03985e-09 Force max component initial, final = 1.77953 7.86928e-10 Final line search alpha, max atom move = 1 7.86928e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.986 | 18.986 | 18.986 | 0.0 | 90.04 Neigh | 0.89331 | 0.89331 | 0.89331 | 0.0 | 4.24 Comm | 0.3678 | 0.3678 | 0.3678 | 0.0 | 1.74 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.01 Other | | 0.8383 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130153 -490.56873 -490.56873 466.36815 -686.38892 -178.40918 2263.9025 -490.56873 0 1130200 -490.5777 -490.5777 86.423606 133.22843 -58.74494 184.78733 -490.5777 0 1130300 -490.57816 -490.57816 -33.6974 -61.06555 -29.319191 -10.707458 -490.57816 0 1130400 -490.57816 -490.57816 -5.2010885 -4.4650137 -5.9747325 -5.1635194 -490.57816 0 1130500 -490.57817 -490.57817 0.76342846 -2.602647 -0.0011440818 4.8940765 -490.57817 0 1130600 -490.57817 -490.57817 -0.20955468 0.37008828 0.2332055 -1.2319578 -490.57817 0 1130700 -490.57817 -490.57817 0.0018780045 -0.014953696 -0.23576595 0.25635366 -490.57817 0 1130800 -490.57817 -490.57817 0.16349276 0.040716182 0.24602232 0.20373978 -490.57817 0 1130900 -490.57817 -490.57817 0.00027457476 -0.0080349454 0.010337395 -0.0014787254 -490.57817 0 1131000 -490.57817 -490.57817 3.398352e-07 2.6936246e-06 4.4347751e-06 -6.1088942e-06 -490.57817 0 1131069 -490.57817 -490.57817 -9.0080319e-10 5.0839101e-08 -6.2610469e-09 -4.7280464e-08 -490.57817 0 Loop time of 32.0873 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.56872581 -490.578166957 -490.578166957 Force two-norm initial, final = 1.97025 5.57131e-11 Force max component initial, final = 1.79383 4.03054e-11 Final line search alpha, max atom move = 1 4.03054e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.332 | 28.332 | 28.332 | 0.0 | 88.30 Neigh | 1.7042 | 1.7042 | 1.7042 | 0.0 | 5.31 Comm | 0.63424 | 0.63424 | 0.63424 | 0.0 | 1.98 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.0021327 | 0.0021327 | 0.0021327 | 0.0 | 0.01 Other | | 1.414 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131069 -490.63035 -490.63035 -117.15874 5.1297536 199.85211 -556.45808 -490.63035 0 1131100 -490.63089 -490.63089 35.971075 32.750122 -36.101667 111.26477 -490.63089 0 1131200 -490.63094 -490.63094 -1.63197 -1.4282271 -0.19146904 -3.2762137 -490.63094 0 1131300 -490.63094 -490.63094 0.35551813 0.24661541 0.55155198 0.26838701 -490.63094 0 1131400 -490.63094 -490.63094 -0.11084486 -0.076699756 -0.011584112 -0.24425071 -490.63094 0 1131500 -490.63094 -490.63094 0.00030981366 -0.00030006245 -0.00054028315 0.0017697866 -490.63094 0 1131600 -490.63094 -490.63094 8.450954e-07 8.2106995e-08 1.6726741e-06 7.8050506e-07 -490.63094 0 1131700 -490.63094 -490.63094 4.0467842e-09 6.3205494e-09 1.079954e-09 4.7398493e-09 -490.63094 0 1131754 -490.63094 -490.63094 3.1391579e-09 2.6709023e-09 2.1282352e-09 4.6183362e-09 -490.63094 0 Loop time of 23.2724 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 = -490.630346933 -490.630936071 -490.630936071 Force two-norm initial, final = 0.489801 6.03253e-12 Force max component initial, final = 0.441051 3.66068e-12 Final line search alpha, max atom move = 1 3.66068e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.322 | 21.322 | 21.322 | 0.0 | 91.62 Neigh | 0.55436 | 0.55436 | 0.55436 | 0.0 | 2.38 Comm | 0.36872 | 0.36872 | 0.36872 | 0.0 | 1.58 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.09 Other | | 1.005 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 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 : 1131754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131754 -490.43053 -490.43053 432.43374 -722.12141 -93.467817 2112.8905 -490.43053 0 1131800 -490.43825 -490.43825 19.826141 19.980987 164.6514 -125.15396 -490.43825 0 1131900 -490.4386 -490.4386 0.80264939 -8.7299019 3.8294628 7.3083873 -490.4386 0 1132000 -490.43861 -490.43861 -0.49746909 -0.91679295 -3.4243217 2.8487074 -490.43861 0 1132100 -490.43861 -490.43861 -0.089552744 -0.085819701 -0.28150581 0.098667283 -490.43861 0 1132200 -490.43861 -490.43861 -0.22722702 -0.16178678 -0.30206086 -0.21783343 -490.43861 0 1132300 -490.43861 -490.43861 -0.061234578 -0.056297251 -0.27545154 0.14804506 -490.43861 0 1132358 -490.43861 -490.43861 -0.020393763 -0.031471378 -0.02644826 -0.00326165 -490.43861 0 Loop time of 21.2181 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 = -490.430529162 -490.438606087 -490.438606087 Force two-norm initial, final = 1.8534 7.47763e-05 Force max component initial, final = 1.67455 2.49556e-05 Final line search alpha, max atom move = 1 2.49556e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.892 | 18.892 | 18.892 | 0.0 | 89.04 Neigh | 1.0804 | 1.0804 | 1.0804 | 0.0 | 5.09 Comm | 0.43599 | 0.43599 | 0.43599 | 0.0 | 2.05 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.01 Other | | 0.8082 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132358 -490.25653 -490.25653 399.93465 -694.0436 -56.690629 1950.5382 -490.25653 0 1132400 -490.26299 -490.26299 2.712514 -43.926226 -29.960686 82.024454 -490.26299 0 1132500 -490.26326 -490.26326 -2.7373514 -6.9759734 -9.7944454 8.5583646 -490.26326 0 1132600 -490.26326 -490.26326 -0.04555989 -2.7614439 -0.83377189 3.4585362 -490.26326 0 1132700 -490.26326 -490.26326 1.1007662 1.032282 1.682856 0.58716053 -490.26326 0 1132800 -490.26326 -490.26326 -0.011217736 0.016909325 -0.10687111 0.05630858 -490.26326 0 1132900 -490.26326 -490.26326 -0.0046526831 -0.006550088 -0.010939713 0.003531752 -490.26326 0 1132909 -490.26326 -490.26326 0.00027892293 0.00025198032 0.00019373782 0.00039105066 -490.26326 0 Loop time of 19.0576 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.256531122 -490.26326449 -490.26326449 Force two-norm initial, final = 1.71597 5.79599e-07 Force max component initial, final = 1.54633 3.0997e-07 Final line search alpha, max atom move = 1 3.0997e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.028 | 17.028 | 17.028 | 0.0 | 89.35 Neigh | 0.74548 | 0.74548 | 0.74548 | 0.0 | 3.91 Comm | 0.40608 | 0.40608 | 0.40608 | 0.0 | 2.13 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.01765 | 0.01765 | 0.01765 | 0.0 | 0.09 Other | | 0.8603 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71110 ave 71110 max 71110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71110 Ave neighs/atom = 613.017 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132909 -490.10541 -490.10541 345.80904 -634.62276 -37.984588 1710.0345 -490.10541 0 1133000 -490.1105 -490.1105 -3.2627024 8.5911116 -13.30227 -5.0769485 -490.1105 0 1133100 -490.11052 -490.11052 -0.984363 -3.309359 0.11788978 0.23838018 -490.11052 0 1133200 -490.11052 -490.11052 0.0065176675 -2.450947 -1.0047712 3.4752712 -490.11052 0 1133300 -490.11052 -490.11052 -0.21752547 -0.78852837 -0.24598269 0.38193464 -490.11052 0 1133400 -490.11052 -490.11052 0.0085856592 0.0098477734 -0.0050129326 0.020922137 -490.11052 0 1133500 -490.11052 -490.11052 0.00015195938 0.00022593754 2.2342999e-05 0.00020759759 -490.11052 0 1133600 -490.11052 -490.11052 3.5731593e-07 2.8453986e-08 1.6478586e-07 8.7870793e-07 -490.11052 0 1133700 -490.11052 -490.11052 -5.162991e-09 -6.6190405e-08 4.0384335e-08 1.0317097e-08 -490.11052 0 1133800 -490.11052 -490.11052 5.7029287e-09 6.6513443e-09 1.0183268e-08 2.7417419e-10 -490.11052 0 1133828 -490.11052 -490.11052 -7.3534816e-09 -1.3716186e-08 -2.7334155e-09 -5.6108436e-09 -490.11052 0 Loop time of 31.2203 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.105409817 -490.110521687 -490.110521687 Force two-norm initial, final = 1.51047 1.23914e-11 Force max component initial, final = 1.35604 1.08814e-11 Final line search alpha, max atom move = 1 1.08814e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.354 | 28.354 | 28.354 | 0.0 | 90.82 Neigh | 0.62544 | 0.62544 | 0.62544 | 0.0 | 2.00 Comm | 0.69734 | 0.69734 | 0.69734 | 0.0 | 2.23 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0021768 | 0.0021768 | 0.0021768 | 0.0 | 0.01 Other | | 1.541 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71098 ave 71098 max 71098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71098 Ave neighs/atom = 612.914 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133828 -489.98096 -489.98096 287.24553 -534.51829 -21.675388 1417.9303 -489.98096 0 1133900 -489.98439 -489.98439 -16.327297 7.2247513 -17.16429 -39.042352 -489.98439 0 1134000 -489.98445 -489.98445 0.4436175 0.41391935 -0.50627939 1.4232126 -489.98445 0 1134100 -489.98445 -489.98445 -0.28268856 0.15583139 -0.39052472 -0.61337234 -489.98445 0 1134200 -489.98445 -489.98445 0.023915789 -0.30793402 -0.071280705 0.45096209 -489.98445 0 1134300 -489.98445 -489.98445 -0.00074456219 -0.0056545754 0.0037610064 -0.00034011748 -489.98445 0 1134400 -489.98445 -489.98445 -0.00016962106 -0.00026103498 -7.8642547e-05 -0.00016918566 -489.98445 0 1134500 -489.98445 -489.98445 -5.4321863e-06 -7.0953228e-06 -3.8750589e-06 -5.3261771e-06 -489.98445 0 1134600 -489.98445 -489.98445 7.7132756e-09 1.9426516e-08 1.1333848e-09 2.5799261e-09 -489.98445 0 1134657 -489.98445 -489.98445 2.2843319e-08 7.9818405e-09 1.061931e-09 5.9486185e-08 -489.98445 0 Loop time of 28.4215 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 = -489.980960724 -489.984447467 -489.984447467 Force two-norm initial, final = 1.25426 5.3906e-11 Force max component initial, final = 1.12468 4.71794e-11 Final line search alpha, max atom move = 1 4.71794e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.473 | 25.473 | 25.473 | 0.0 | 89.63 Neigh | 0.88779 | 0.88779 | 0.88779 | 0.0 | 3.12 Comm | 0.54202 | 0.54202 | 0.54202 | 0.0 | 1.91 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.02236 | 0.02236 | 0.02236 | 0.0 | 0.08 Other | | 1.496 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134657 -489.88576 -489.88576 221.2792 -418.30578 -11.688602 1093.832 -489.88576 0 1134700 -489.88775 -489.88775 -7.65212 17.845665 -40.19275 -0.60927464 -489.88775 0 1134800 -489.88781 -489.88781 -0.19066723 -1.5079997 -1.0634661 1.9994641 -489.88781 0 1134900 -489.88781 -489.88781 -0.81874427 -0.42977678 0.0088108083 -2.0352669 -489.88781 0 1135000 -489.88781 -489.88781 -0.50867042 -0.2115117 -0.562245 -0.75225456 -489.88781 0 1135100 -489.88781 -489.88781 -0.38451924 -0.56460222 -0.20086811 -0.3880874 -489.88781 0 1135200 -489.88781 -489.88781 0.074789207 0.053727107 0.087513781 0.083126731 -489.88781 0 1135300 -489.88781 -489.88781 0.029923708 0.15149908 -0.069126753 0.0073987921 -489.88781 0 1135400 -489.88781 -489.88781 0.019445962 0.021201902 0.021080145 0.016055838 -489.88781 0 1135478 -489.88781 -489.88781 1.9974563e-05 -0.00014255175 -0.00013803225 0.00034050769 -489.88781 0 Loop time of 27.7208 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.885755319 -489.887814423 -489.887814423 Force two-norm initial, final = 0.968742 3.54815e-07 Force max component initial, final = 0.867787 2.70124e-07 Final line search alpha, max atom move = 1 2.70124e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.373 | 25.373 | 25.373 | 0.0 | 91.53 Neigh | 0.52857 | 0.52857 | 0.52857 | 0.0 | 1.91 Comm | 0.50022 | 0.50022 | 0.50022 | 0.0 | 1.80 Output | 0.02086 | 0.02086 | 0.02086 | 0.0 | 0.08 Modify | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 0.01 Other | | 1.296 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71014 ave 71014 max 71014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71014 Ave neighs/atom = 612.19 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135478 -489.82148 -489.82148 149.94997 -284.18259 -5.7780105 739.81051 -489.82148 0 1135500 -489.82234 -489.82234 6.037819 15.419763 5.9632355 -3.2695417 -489.82234 0 1135600 -489.82243 -489.82243 -3.2664356 6.4660683 -6.1918698 -10.073505 -489.82243 0 1135700 -489.82243 -489.82243 -0.53446081 -0.21474995 0.58502046 -1.973653 -489.82243 0 1135800 -489.82243 -489.82243 0.2495896 0.28535552 0.29271498 0.17069829 -489.82243 0 1135900 -489.82243 -489.82243 -0.00046719002 -0.0017803047 0.00019842239 0.00018031228 -489.82243 0 1136000 -489.82243 -489.82243 -2.2690722e-05 -4.5094346e-05 -3.3286432e-05 1.0308612e-05 -489.82243 0 1136100 -489.82243 -489.82243 3.294515e-08 -9.3990102e-08 -1.9344318e-07 3.8626873e-07 -489.82243 0 1136184 -489.82243 -489.82243 2.1198511e-09 1.2178018e-09 1.7129684e-09 3.4287833e-09 -489.82243 0 Loop time of 24.0412 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.821478349 -489.822429658 -489.822429658 Force two-norm initial, final = 0.655706 4.76188e-12 Force max component initial, final = 0.587021 2.72054e-12 Final line search alpha, max atom move = 1 2.72054e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.697 | 21.697 | 21.697 | 0.0 | 90.25 Neigh | 0.53902 | 0.53902 | 0.53902 | 0.0 | 2.24 Comm | 0.4694 | 0.4694 | 0.4694 | 0.0 | 1.95 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0016568 | 0.0016568 | 0.0016568 | 0.0 | 0.01 Other | | 1.334 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70970 ave 70970 max 70970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70970 Ave neighs/atom = 611.81 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136184 -489.78912 -489.78912 73.365013 -145.66654 -3.0971749 368.85876 -489.78912 0 1136200 -489.78933 -489.78933 33.062862 32.6189 38.858212 27.711473 -489.78933 0 1136300 -489.78937 -489.78937 7.36901 7.7414531 3.2238181 11.141759 -489.78937 0 1136400 -489.78937 -489.78937 1.0925254 1.3537859 1.5295096 0.39428075 -489.78937 0 1136500 -489.78937 -489.78937 -0.061912494 0.23378531 0.25525456 -0.67477734 -489.78937 0 1136600 -489.78937 -489.78937 0.074822779 0.04051074 0.15000186 0.033955734 -489.78937 0 1136700 -489.78937 -489.78937 0.00036417241 -0.0049566614 0.0051598337 0.00088934488 -489.78937 0 1136800 -489.78937 -489.78937 0.00012394024 0.00014136065 9.6500395e-05 0.00013395968 -489.78937 0 1136881 -489.78937 -489.78937 -2.4213019e-07 -1.0207768e-07 2.080452e-07 -8.3235808e-07 -489.78937 0 Loop time of 23.3805 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 = -489.789116009 -489.789370974 -489.789370974 Force two-norm initial, final = 0.329058 6.98836e-10 Force max component initial, final = 0.292713 6.60516e-10 Final line search alpha, max atom move = 1 6.60516e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.42 | 21.42 | 21.42 | 0.0 | 91.61 Neigh | 0.26917 | 0.26917 | 0.26917 | 0.0 | 1.15 Comm | 0.41538 | 0.41538 | 0.41538 | 0.0 | 1.78 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.017961 | 0.017961 | 0.017961 | 0.0 | 0.08 Other | | 1.258 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 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 : 1136881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136881 -489.78912 -489.78912 2.0827646 1.6758101 -0.28484383 4.8573274 -489.78912 0 1136900 -489.78913 -489.78913 -7.3330066 -19.843713 -19.12814 16.972832 -489.78913 0 1137000 -489.78913 -489.78913 0.74060994 0.058375424 -1.5639253 3.7273797 -489.78913 0 1137100 -489.78913 -489.78913 0.14381821 0.33110634 0.22763265 -0.12728435 -489.78913 0 1137200 -489.78913 -489.78913 0.16292739 0.70005435 0.11347193 -0.32474412 -489.78913 0 1137300 -489.78913 -489.78913 0.0037844929 0.0097470927 -0.0044908272 0.0060972131 -489.78913 0 1137400 -489.78913 -489.78913 4.6765728e-05 -0.00013225854 0.00020049744 7.2058282e-05 -489.78913 0 1137500 -489.78913 -489.78913 3.2901795e-07 -2.4900608e-07 1.4660881e-06 -2.3002816e-07 -489.78913 0 1137600 -489.78913 -489.78913 -3.3641539e-08 -2.6004263e-10 1.1435379e-07 -2.1501836e-07 -489.78913 0 1137653 -489.78913 -489.78913 -2.4078092e-09 -1.0506013e-08 -1.6572709e-09 4.9398561e-09 -489.78913 0 Loop time of 25.6977 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.78911601 -489.78913422 -489.78913422 Force two-norm initial, final = 0.0261207 1.0631e-11 Force max component initial, final = 0.00940052 8.33766e-12 Final line search alpha, max atom move = 1 8.33766e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.825 | 23.825 | 23.825 | 0.0 | 92.71 Neigh | 0.11644 | 0.11644 | 0.11644 | 0.0 | 0.45 Comm | 0.51053 | 0.51053 | 0.51053 | 0.0 | 1.99 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.01 Other | | 1.243 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70974 ave 70974 max 70974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70974 Ave neighs/atom = 611.845 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 : 1137653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137653 -489.82147 -489.82147 -74.166673 143.09972 -1.2032331 -364.3965 -489.82147 0 1137700 -489.8217 -489.8217 -4.4054492 11.172587 -41.378598 16.989663 -489.8217 0 1137800 -489.82172 -489.82172 -1.69705 0.74087767 -8.4623846 2.630357 -489.82172 0 1137900 -489.82172 -489.82172 -0.63837618 2.0509153 -1.6994845 -2.2665593 -489.82172 0 1138000 -489.82172 -489.82172 -0.047516439 -0.00039466753 -0.054762165 -0.087392484 -489.82172 0 1138100 -489.82172 -489.82172 0.0003319935 0.00062121278 8.4358161e-05 0.00029040954 -489.82172 0 1138200 -489.82172 -489.82172 -8.2214244e-08 1.5197274e-07 -3.6818725e-07 -3.0428225e-08 -489.82172 0 1138241 -489.82172 -489.82172 1.6274285e-08 8.6010495e-09 3.3242215e-08 6.9795915e-09 -489.82172 0 Loop time of 20.0388 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.821469001 -489.821716216 -489.821716216 Force two-norm initial, final = 0.324393 4.6791e-11 Force max component initial, final = 0.289188 2.63803e-11 Final line search alpha, max atom move = 1 2.63803e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.133 | 18.133 | 18.133 | 0.0 | 90.49 Neigh | 0.43195 | 0.43195 | 0.43195 | 0.0 | 2.16 Comm | 0.45571 | 0.45571 | 0.45571 | 0.0 | 2.27 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.01 Other | | 1.017 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138241 -489.88573 -489.88573 -143.86739 279.85837 4.0058704 -715.46642 -489.88573 0 1138300 -489.88661 -489.88661 -11.285571 -12.786814 -35.007517 13.937617 -489.88661 0 1138400 -489.88665 -489.88665 2.9312619 -2.6843836 7.7593894 3.7187798 -489.88665 0 1138500 -489.88665 -489.88665 0.0469574 -1.1756033 1.4332718 -0.11679633 -489.88665 0 1138600 -489.88665 -489.88665 -0.05368236 -0.03422486 -0.075005912 -0.051816309 -489.88665 0 1138700 -489.88665 -489.88665 0.018286864 0.021533019 0.020377949 0.012949623 -489.88665 0 1138800 -489.88665 -489.88665 2.0274083e-05 -9.5301388e-05 0.00011182408 4.429956e-05 -489.88665 0 1138900 -489.88665 -489.88665 1.4193936e-07 -3.4365173e-07 7.9060842e-07 -2.1138619e-08 -489.88665 0 1139000 -489.88665 -489.88665 -4.4887335e-07 -1.6048935e-06 -5.7161927e-07 8.298927e-07 -489.88665 0 1139055 -489.88665 -489.88665 -7.3502822e-08 -1.3439545e-07 -3.7325776e-08 -4.8787238e-08 -489.88665 0 Loop time of 27.8229 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.885729308 -489.886649202 -489.886649202 Force two-norm initial, final = 0.635428 1.17608e-10 Force max component initial, final = 0.567768 1.06632e-10 Final line search alpha, max atom move = 1 1.06632e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.099 | 25.099 | 25.099 | 0.0 | 90.21 Neigh | 0.98884 | 0.98884 | 0.98884 | 0.0 | 3.55 Comm | 0.52261 | 0.52261 | 0.52261 | 0.0 | 1.88 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.01 Other | | 1.21 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139055 -489.98087 -489.98087 -210.19567 404.19028 8.9687285 -1043.746 -489.98087 0 1139100 -489.98272 -489.98272 11.437853 0.91924992 18.950768 14.443541 -489.98272 0 1139200 -489.98284 -489.98284 -1.3813082 1.1449487 -3.6341782 -1.6546952 -489.98284 0 1139300 -489.98284 -489.98284 -1.9513188 0.058709657 -3.7343613 -2.1783046 -489.98284 0 1139400 -489.98284 -489.98284 -0.96906292 -1.6484145 0.10888786 -1.3676621 -489.98284 0 1139500 -489.98284 -489.98284 -0.015711132 -0.015957619 -0.053706838 0.022531061 -489.98284 0 1139600 -489.98284 -489.98284 -0.00018783157 -0.00010389511 -0.00031650198 -0.00014309763 -489.98284 0 1139700 -489.98284 -489.98284 -6.2567381e-06 -2.3747839e-05 -1.2258318e-05 1.7235943e-05 -489.98284 0 1139800 -489.98284 -489.98284 1.1670903e-06 -1.2403736e-07 4.2617856e-06 -6.3647734e-07 -489.98284 0 1139849 -489.98284 -489.98284 -1.8507487e-08 -2.6718129e-08 -3.2426376e-08 3.6220454e-09 -489.98284 0 Loop time of 26.8612 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.980865822 -489.98284315 -489.98284315 Force two-norm initial, final = 0.925926 4.40743e-11 Force max component initial, final = 0.828188 2.57267e-11 Final line search alpha, max atom move = 1 2.57267e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.112 | 24.112 | 24.112 | 0.0 | 89.76 Neigh | 0.64215 | 0.64215 | 0.64215 | 0.0 | 2.39 Comm | 0.5059 | 0.5059 | 0.5059 | 0.0 | 1.88 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0018187 | 0.0018187 | 0.0018187 | 0.0 | 0.01 Other | | 1.599 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139849 -490.10518 -490.10518 -272.58851 509.3653 20.216297 -1347.3471 -490.10518 0 1139900 -490.10834 -490.10834 41.19503 62.07564 -3.0393384 64.548787 -490.10834 0 1140000 -490.10851 -490.10851 -0.84786582 2.5469299 -9.3045652 4.2140378 -490.10851 0 1140100 -490.10852 -490.10852 -2.1593755 -1.7031952 -1.2590167 -3.5159146 -490.10852 0 1140200 -490.10852 -490.10852 0.94181268 0.67384371 1.1932285 0.95836583 -490.10852 0 1140300 -490.10852 -490.10852 0.0028901552 -0.00094905546 -0.0012651453 0.010884666 -490.10852 0 1140400 -490.10852 -490.10852 1.8486285e-05 -1.569941e-06 -6.5126472e-05 0.00012215527 -490.10852 0 1140441 -490.10852 -490.10852 -5.2052314e-05 -8.0928849e-05 -5.6283457e-05 -1.8944636e-05 -490.10852 0 Loop time of 20.5923 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.105177413 -490.108515732 -490.108515732 Force two-norm initial, final = 1.1919 1.16444e-07 Force max component initial, final = 1.06892 6.41821e-08 Final line search alpha, max atom move = 1 6.41821e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.131 | 18.131 | 18.131 | 0.0 | 88.05 Neigh | 0.99026 | 0.99026 | 0.99026 | 0.0 | 4.81 Comm | 0.48086 | 0.48086 | 0.48086 | 0.0 | 2.34 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.01 Other | | 0.9887 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 84 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 : 1140441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140441 -490.25601 -490.25601 -328.80706 594.39375 34.663643 -1615.4786 -490.25601 0 1140500 -490.26069 -490.26069 -8.1666065 30.625873 -51.572021 -3.5536713 -490.26069 0 1140600 -490.26087 -490.26087 5.8787214 13.467093 23.334901 -19.165829 -490.26087 0 1140700 -490.26089 -490.26089 -0.400756 0.50533393 -0.95263543 -0.7549665 -490.26089 0 1140800 -490.26089 -490.26089 -0.48175278 -0.47143472 -0.60558816 -0.36823547 -490.26089 0 1140900 -490.26089 -490.26089 -0.017137398 0.057928977 -0.12322859 0.013887424 -490.26089 0 1141000 -490.26089 -490.26089 -9.6340567e-05 0.00083523456 -0.0015086455 0.00038438928 -490.26089 0 1141100 -490.26089 -490.26089 -1.8432884e-05 2.5154819e-06 -4.4688745e-05 -1.3125389e-05 -490.26089 0 1141199 -490.26089 -490.26089 -8.9575419e-08 -2.5281009e-08 6.1403496e-08 -3.0484874e-07 -490.26089 0 Loop time of 26.4315 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 = -490.256012093 -490.260886446 -490.260886446 Force two-norm initial, final = 1.42483 1.22401e-09 Force max component initial, final = 1.28137 2.83774e-10 Final line search alpha, max atom move = 1 2.83774e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.453 | 23.453 | 23.453 | 0.0 | 88.73 Neigh | 1.1366 | 1.1366 | 1.1366 | 0.0 | 4.30 Comm | 0.47387 | 0.47387 | 0.47387 | 0.0 | 1.79 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.001827 | 0.001827 | 0.001827 | 0.0 | 0.01 Other | | 1.365 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141199 -490.42958 -490.42958 -374.26551 645.59027 57.088916 -1825.4757 -490.42958 0 1141200 -490.43008 -490.43008 251.27951 327.06944 156.53926 270.22984 -490.43008 0 1141300 -490.43587 -490.43587 -30.606191 -21.247282 -54.17137 -16.399921 -490.43587 0 1141400 -490.43596 -490.43596 0.013105224 4.8449904 2.1461548 -6.9518296 -490.43596 0 1141500 -490.43596 -490.43596 -4.2620721 -2.4685885 -2.3782159 -7.9394118 -490.43596 0 1141600 -490.43596 -490.43596 0.0077423931 0.026267132 -0.029616855 0.026576902 -490.43596 0 1141700 -490.43596 -490.43596 0.0019130834 -0.0015541462 -0.0024557821 0.0097491784 -490.43596 0 1141782 -490.43596 -490.43596 0.00023023763 0.00091102497 0.00020333755 -0.00042364963 -490.43596 0 Loop time of 20.5907 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.429578891 -490.43595917 -490.43595917 Force two-norm initial, final = 1.60432 1.98995e-06 Force max component initial, final = 1.44759 7.22082e-07 Final line search alpha, max atom move = 1 7.22082e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.081 | 18.081 | 18.081 | 0.0 | 87.81 Neigh | 1.1311 | 1.1311 | 1.1311 | 0.0 | 5.49 Comm | 0.45903 | 0.45903 | 0.45903 | 0.0 | 2.23 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.01 Other | | 0.9177 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141782 -490.62053 -490.62053 -407.65101 663.49004 86.948319 -1973.3914 -490.62053 0 1141800 -490.62678 -490.62678 34.000962 173.35373 -181.24924 109.8984 -490.62678 0 1141900 -490.6281 -490.6281 -19.260243 50.693556 -8.1037866 -100.3705 -490.6281 0 1142000 -490.62817 -490.62817 -2.3412466 -2.845428 -0.60082731 -3.5774844 -490.62817 0 1142100 -490.62817 -490.62817 -1.5775369 -3.2942781 -1.2199108 -0.21842195 -490.62817 0 1142200 -490.62817 -490.62817 0.0014974825 0.010728366 -0.14575352 0.1395176 -490.62817 0 1142300 -490.62817 -490.62817 0.0094279748 0.016812151 0.016674374 -0.0052026011 -490.62817 0 1142400 -490.62817 -490.62817 -0.0019193105 -0.0014198456 0.00070784038 -0.0050459264 -490.62817 0 1142500 -490.62817 -490.62817 -6.6350938e-06 0.0015957653 0.0027066357 -0.0043223063 -490.62817 0 1142600 -490.62817 -490.62817 2.0823838e-09 -1.9425149e-09 9.1246004e-09 -9.3493418e-10 -490.62817 0 1142700 -490.62817 -490.62817 -3.1563413e-09 -7.9260972e-09 1.204741e-09 -2.7476677e-09 -490.62817 0 1142745 -490.62817 -490.62817 -6.4947911e-09 -9.0054232e-09 -6.42598e-09 -4.0529701e-09 -490.62817 0 Loop time of 33.1392 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.620530597 -490.628172554 -490.628172554 Force two-norm initial, final = 1.72709 1.01128e-11 Force max component initial, final = 1.56445 7.13547e-12 Final line search alpha, max atom move = 1 7.13547e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.739 | 29.739 | 29.739 | 0.0 | 89.74 Neigh | 1.0232 | 1.0232 | 1.0232 | 0.0 | 3.09 Comm | 0.85672 | 0.85672 | 0.85672 | 0.0 | 2.59 Output | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.00 Modify | 0.0022962 | 0.0022962 | 0.0022962 | 0.0 | 0.01 Other | | 1.517 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 Neighbor list builds = 97 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142745 -490.82167 -490.82167 -419.81681 642.80806 129.33985 -2031.5983 -490.82167 0 1142800 -490.82954 -490.82954 75.104949 118.78322 89.811171 16.720452 -490.82954 0 1142900 -490.83003 -490.83003 -13.183193 -5.9412049 -19.778956 -13.829418 -490.83003 0 1143000 -490.83004 -490.83004 4.1989522 8.0339769 2.4345461 2.1283336 -490.83004 0 1143100 -490.83004 -490.83004 0.69670622 0.95711999 0.56455527 0.56844341 -490.83004 0 1143200 -490.83004 -490.83004 -0.0066372063 -0.0076294711 -0.0048849014 -0.0073972465 -490.83004 0 1143300 -490.83004 -490.83004 6.2354587e-05 -0.00024364973 5.0390144e-06 0.00042567448 -490.83004 0 1143400 -490.83004 -490.83004 1.074622e-05 8.9777374e-06 1.4016783e-05 9.2441415e-06 -490.83004 0 1143438 -490.83004 -490.83004 2.6890313e-07 -3.7311759e-07 -1.7762338e-07 1.3574503e-06 -490.83004 0 Loop time of 24.2568 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.821671037 -490.830037267 -490.830037267 Force two-norm initial, final = 1.77154 1.18523e-09 Force max component initial, final = 1.61013 1.07605e-09 Final line search alpha, max atom move = 1 1.07605e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.674 | 21.674 | 21.674 | 0.0 | 89.35 Neigh | 1.0216 | 1.0216 | 1.0216 | 0.0 | 4.21 Comm | 0.52204 | 0.52204 | 0.52204 | 0.0 | 2.15 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.01 Other | | 1.037 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143438 -491.02367 -491.02367 -412.58446 576.40384 184.27453 -1998.4318 -491.02367 0 1143500 -491.03167 -491.03167 16.264365 23.647249 -19.149625 44.295473 -491.03167 0 1143600 -491.03199 -491.03199 4.6981541 0.73844948 14.788005 -1.4319923 -491.03199 0 1143700 -491.032 -491.032 0.55028758 -0.14104991 0.54917545 1.2427372 -491.032 0 1143800 -491.032 -491.032 -0.15490424 -0.13217762 -0.14547659 -0.1870585 -491.032 0 1143900 -491.032 -491.032 0.00024790591 0.00019152279 0.00026792799 0.00028426696 -491.032 0 1144000 -491.032 -491.032 -2.4565914e-06 2.2768784e-05 -2.6099176e-05 -4.0393824e-06 -491.032 0 1144100 -491.032 -491.032 -1.4307225e-08 -1.8942877e-08 1.8434005e-08 -4.2412805e-08 -491.032 0 1144180 -491.032 -491.032 -2.5454485e-08 -1.4588119e-10 -4.1136591e-08 -3.5080984e-08 -491.032 0 Loop time of 25.8412 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.023665941 -491.031999716 -491.031999716 Force two-norm initial, final = 1.73489 4.919e-11 Force max component initial, final = 1.58338 3.25851e-11 Final line search alpha, max atom move = 1 3.25851e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.23 | 23.23 | 23.23 | 0.0 | 89.90 Neigh | 0.95646 | 0.95646 | 0.95646 | 0.0 | 3.70 Comm | 0.53567 | 0.53567 | 0.53567 | 0.0 | 2.07 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0017879 | 0.0017879 | 0.0017879 | 0.0 | 0.01 Other | | 1.117 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144180 -491.21529 -491.21529 -388.47703 450.10278 250.19976 -1865.7336 -491.21529 0 1144200 -491.22168 -491.22168 83.84014 120.06347 38.869012 92.587935 -491.22168 0 1144300 -491.22267 -491.22267 -65.277422 -62.872693 -83.742627 -49.216947 -491.22267 0 1144400 -491.22272 -491.22272 0.86294517 0.2103908 -2.4289349 4.8073797 -491.22272 0 1144500 -491.22272 -491.22272 1.1000763 1.046308 2.417978 -0.16405705 -491.22272 0 1144600 -491.22272 -491.22272 0.017073068 0.02441412 0.15224166 -0.12543658 -491.22272 0 1144700 -491.22272 -491.22272 0.020615641 0.041407499 0.023515484 -0.0030760609 -491.22272 0 1144800 -491.22272 -491.22272 -0.00075776688 0.012451009 -0.0069847527 -0.0077395575 -491.22272 0 1144900 -491.22272 -491.22272 5.1331856e-07 4.8402279e-06 4.4396475e-06 -7.7399197e-06 -491.22272 0 1144967 -491.22272 -491.22272 -3.5040679e-08 -1.5255473e-09 -1.3710077e-09 -1.0222548e-07 -491.22272 0 Loop time of 27.3729 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.215285047 -491.222718341 -491.222718341 Force two-norm initial, final = 1.61001 1.43956e-10 Force max component initial, final = 1.47783 8.09895e-11 Final line search alpha, max atom move = 1 8.09895e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.267 | 24.267 | 24.267 | 0.0 | 88.65 Neigh | 1.1692 | 1.1692 | 1.1692 | 0.0 | 4.27 Comm | 0.56849 | 0.56849 | 0.56849 | 0.0 | 2.08 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 0.01 Other | | 1.366 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144967 -491.38419 -491.38419 -340.31558 269.98134 325.58137 -1616.5095 -491.38419 0 1145000 -491.38935 -491.38935 38.224016 47.841841 77.991842 -11.161636 -491.38935 0 1145100 -491.38988 -491.38988 15.400327 -37.911787 20.54251 63.570257 -491.38988 0 1145200 -491.38992 -491.38992 -1.2001153 -1.3783536 3.6671096 -5.8891018 -491.38992 0 1145300 -491.38992 -491.38992 -0.78226181 3.3788335 -0.35988365 -5.3657353 -491.38992 0 1145400 -491.38992 -491.38992 0.073140138 0.12843968 -0.10873457 0.19971531 -491.38992 0 1145500 -491.38992 -491.38992 0.11810342 0.3541426 0.11588809 -0.11572044 -491.38992 0 1145600 -491.38992 -491.38992 0.0029783784 -0.017154116 0.0018687298 0.024220522 -491.38992 0 1145700 -491.38992 -491.38992 -0.00013472752 -0.002484433 -0.00025041632 0.0023306667 -491.38992 0 1145800 -491.38992 -491.38992 -1.6346868e-08 -2.1083849e-08 -3.1626098e-08 3.6693431e-09 -491.38992 0 1145835 -491.38992 -491.38992 2.0991753e-08 3.23177e-08 1.5360681e-08 1.5296879e-08 -491.38992 0 Loop time of 31.4416 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.384194311 -491.389920006 -491.389920006 Force two-norm initial, final = 1.39162 3.32305e-11 Force max component initial, final = 1.2801 2.55826e-11 Final line search alpha, max atom move = 1 2.55826e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.248 | 27.248 | 27.248 | 0.0 | 86.66 Neigh | 2.0996 | 2.0996 | 2.0996 | 0.0 | 6.68 Comm | 0.71058 | 0.71058 | 0.71058 | 0.0 | 2.26 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0020878 | 0.0020878 | 0.0020878 | 0.0 | 0.01 Other | | 1.381 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 211 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145835 -491.51841 -491.51841 -269.41605 51.140641 407.33605 -1266.7248 -491.51841 0 1145900 -491.52194 -491.52194 -7.1902345 5.4962521 -12.052239 -15.014717 -491.52194 0 1146000 -491.522 -491.522 -1.4168749 -0.40120914 1.9812639 -5.8306794 -491.522 0 1146100 -491.522 -491.522 1.9334883 4.0707193 4.24043 -2.5106846 -491.522 0 1146200 -491.522 -491.522 0.74496814 3.1743836 -1.7849126 0.84543346 -491.522 0 1146300 -491.522 -491.522 0.73679398 0.6411879 0.65066916 0.91852489 -491.522 0 1146400 -491.522 -491.522 -0.26808192 -0.62559904 -0.20185455 0.023207812 -491.522 0 1146500 -491.522 -491.522 -0.054813935 -0.031766554 -0.070696453 -0.061978799 -491.522 0 1146600 -491.522 -491.522 -0.00082099613 -0.0015976142 -0.00076839044 -9.6983755e-05 -491.522 0 1146700 -491.522 -491.522 -7.7678578e-06 -4.8216615e-07 -2.372751e-05 9.0610283e-07 -491.522 0 1146800 -491.522 -491.522 -4.4806496e-08 -1.7769918e-07 -2.8544242e-07 3.2872212e-07 -491.522 0 1146900 -491.522 -491.522 -1.1809476e-08 -1.7571472e-08 -8.0722161e-09 -9.7847386e-09 -491.522 0 1146957 -491.522 -491.522 2.3567244e-09 5.2472156e-09 -3.7752013e-09 5.5981589e-09 -491.522 0 Loop time of 37.9917 on 1 procs for 1122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.518407672 -491.522003645 -491.522003645 Force two-norm initial, final = 1.10823 7.4489e-12 Force max component initial, final = 1.00289 4.43293e-12 Final line search alpha, max atom move = 1 4.43293e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.897 | 34.897 | 34.897 | 0.0 | 91.86 Neigh | 0.56592 | 0.56592 | 0.56592 | 0.0 | 1.49 Comm | 0.75691 | 0.75691 | 0.75691 | 0.0 | 1.99 Output | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.00 Modify | 0.043538 | 0.043538 | 0.043538 | 0.0 | 0.11 Other | | 1.727 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 1146957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146957 -491.60854 -491.60854 -182.26947 -192.99759 490.02314 -843.83398 -491.60854 0 1147000 -491.61008 -491.61008 6.6325667 27.0783 -28.566511 21.385911 -491.61008 0 1147100 -491.6102 -491.6102 -5.7261315 -10.776929 3.3502597 -9.7517256 -491.6102 0 1147200 -491.6102 -491.6102 -0.91380267 -0.05782443 0.46062179 -3.1442054 -491.6102 0 1147300 -491.6102 -491.6102 -0.92870679 -0.89952831 -1.1054581 -0.78113399 -491.6102 0 1147400 -491.6102 -491.6102 -0.15179714 -0.051339808 -0.13721617 -0.26683543 -491.6102 0 1147500 -491.6102 -491.6102 9.3693167e-05 -0.00035241294 0.00016961754 0.0004638749 -491.6102 0 1147555 -491.6102 -491.6102 -3.6070298e-05 -0.00016416166 0.00014577964 -8.9828866e-05 -491.6102 0 Loop time of 20.6096 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.608542415 -491.610197922 -491.610197922 Force two-norm initial, final = 0.820386 2.1407e-07 Force max component initial, final = 0.667971 1.29942e-07 Final line search alpha, max atom move = 1 1.29942e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 89.45 Neigh | 0.63017 | 0.63017 | 0.63017 | 0.0 | 3.06 Comm | 0.36425 | 0.36425 | 0.36425 | 0.0 | 1.77 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.01 Other | | 1.178 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147555 -491.65005 -491.65005 -84.403913 -432.95051 560.01873 -380.27996 -491.65005 0 1147600 -491.65046 -491.65046 5.0012016 3.8148324 6.2533078 4.9354647 -491.65046 0 1147700 -491.65048 -491.65048 -3.0009717 -1.2533177 -7.4414998 -0.30809779 -491.65048 0 1147800 -491.65049 -491.65049 -0.53847753 0.011987048 -2.3368226 0.70940301 -491.65049 0 1147900 -491.65049 -491.65049 -0.0028397969 0.16273697 -0.17349864 0.0022422752 -491.65049 0 1148000 -491.65049 -491.65049 -0.0033843036 -0.0062454408 0.023016095 -0.026923565 -491.65049 0 1148100 -491.65049 -491.65049 -0.0022180082 -0.00061450317 -0.0034796808 -0.0025598406 -491.65049 0 1148200 -491.65049 -491.65049 2.577214e-06 1.3385325e-05 -2.3483303e-05 1.782962e-05 -491.65049 0 1148251 -491.65049 -491.65049 -3.3027794e-05 -5.1469809e-06 -7.5562947e-05 -1.8373453e-05 -491.65049 0 Loop time of 23.6683 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 = energy tolerance Energy initial, next-to-last, final = -491.650045132 -491.650485248 -491.650485248 Force two-norm initial, final = 0.645379 7.09479e-08 Force max component initial, final = 0.443258 5.97923e-08 Final line search alpha, max atom move = 1 5.97923e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.296 | 21.296 | 21.296 | 0.0 | 89.98 Neigh | 0.51691 | 0.51691 | 0.51691 | 0.0 | 2.18 Comm | 0.49006 | 0.49006 | 0.49006 | 0.0 | 2.07 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0015786 | 0.0015786 | 0.0015786 | 0.0 | 0.01 Other | | 1.363 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148251 -491.64448 -491.64448 10.156616 -642.00506 610.75576 61.719144 -491.64448 0 1148300 -491.64464 -491.64464 -5.7894852 -17.053197 -7.6544212 7.3391622 -491.64464 0 1148400 -491.64465 -491.64465 -0.76961581 -3.1401755 -1.2862394 2.1175674 -491.64465 0 1148500 -491.64465 -491.64465 0.47666109 2.2534525 -2.4285886 1.6051194 -491.64465 0 1148600 -491.64465 -491.64465 0.44000182 0.72127288 0.28215289 0.31657969 -491.64465 0 1148700 -491.64465 -491.64465 -0.035271795 -0.0079917074 -0.05495596 -0.042867716 -491.64465 0 1148800 -491.64465 -491.64465 -0.0030942692 -0.0030542317 -0.004486328 -0.001742248 -491.64465 0 1148900 -491.64465 -491.64465 -3.9091365e-06 3.462793e-05 -1.2590712e-05 -3.3764627e-05 -491.64465 0 1149000 -491.64465 -491.64465 -1.5755161e-07 1.2549105e-07 -2.2617128e-07 -3.7197459e-07 -491.64465 0 1149100 -491.64465 -491.64465 -1.6231986e-08 -1.7420596e-08 -9.0526323e-09 -2.2222731e-08 -491.64465 0 1149200 -491.64465 -491.64465 1.3171336e-08 7.2841272e-09 1.5391209e-08 1.6838671e-08 -491.64465 0 1149300 -491.64465 -491.64465 -3.9031846e-09 2.8093147e-09 7.1356612e-10 -1.5232435e-08 -491.64465 0 1149347 -491.64465 -491.64465 8.429574e-09 1.2955892e-09 1.117122e-08 1.2821913e-08 -491.64465 0 Loop time of 36.7772 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 = -491.644478095 -491.644648593 -491.644648593 Force two-norm initial, final = 0.704006 1.52558e-11 Force max component initial, final = 0.508126 1.0148e-11 Final line search alpha, max atom move = 1 1.0148e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.964 | 33.964 | 33.964 | 0.0 | 92.35 Neigh | 0.35291 | 0.35291 | 0.35291 | 0.0 | 0.96 Comm | 0.64017 | 0.64017 | 0.64017 | 0.0 | 1.74 Output | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.00 Modify | 0.0026097 | 0.0026097 | 0.0026097 | 0.0 | 0.01 Other | | 1.817 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149347 -491.59903 -491.59903 94.54969 -801.01588 633.57032 451.09463 -491.59903 0 1149400 -491.59965 -491.59965 -11.071342 17.25916 -52.484757 2.011571 -491.59965 0 1149500 -491.59966 -491.59966 -0.083229753 0.065103362 -0.074345585 -0.24044704 -491.59966 0 1149600 -491.59966 -491.59966 0.13717339 0.033692067 0.23275424 0.14507388 -491.59966 0 1149700 -491.59966 -491.59966 0.000112258 0.00064339931 0.0016142087 -0.001920834 -491.59966 0 1149800 -491.59966 -491.59966 4.7908589e-07 3.8283432e-07 4.6309746e-07 5.9132589e-07 -491.59966 0 1149832 -491.59966 -491.59966 7.1127292e-08 1.129289e-07 -1.3182202e-08 1.1363518e-07 -491.59966 0 Loop time of 16.5945 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 = -491.599026237 -491.599657221 -491.599657221 Force two-norm initial, final = 0.89238 1.32047e-10 Force max component initial, final = 0.633981 8.9933e-11 Final line search alpha, max atom move = 1 8.9933e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.023 | 15.023 | 15.023 | 0.0 | 90.53 Neigh | 0.29724 | 0.29724 | 0.29724 | 0.0 | 1.79 Comm | 0.22742 | 0.22742 | 0.22742 | 0.0 | 1.37 Output | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.12 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.01 Other | | 1.025 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 1149832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149832 -491.52469 -491.52469 151.82646 -896.73365 624.40517 727.80786 -491.52469 0 1149900 -491.52599 -491.52599 -31.783707 -7.6928958 -22.148965 -65.509262 -491.52599 0 1150000 -491.52603 -491.52603 -0.67698814 0.073644965 -0.68433568 -1.4202737 -491.52603 0 1150100 -491.52604 -491.52604 1.3918669 1.4831736 0.60588554 2.0865414 -491.52604 0 1150200 -491.52604 -491.52604 0.0027031315 -0.0014097103 0.0028293057 0.0066897992 -491.52604 0 1150300 -491.52604 -491.52604 0.0017490347 0.0013203938 0.00071133819 0.0032153723 -491.52604 0 1150360 -491.52604 -491.52604 0.0018620664 0.0032593063 0.000439005 0.001887888 -491.52604 0 Loop time of 18.3422 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.524687079 -491.526035237 -491.526035237 Force two-norm initial, final = 1.05815 3.02207e-06 Force max component initial, final = 0.709776 2.58093e-06 Final line search alpha, max atom move = 1 2.58093e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.535 | 16.535 | 16.535 | 0.0 | 90.15 Neigh | 0.57959 | 0.57959 | 0.57959 | 0.0 | 3.16 Comm | 0.3945 | 0.3945 | 0.3945 | 0.0 | 2.15 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.01 Other | | 0.8313 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150360 -491.43372 -491.43372 190.80387 -918.95652 588.80486 902.56325 -491.43372 0 1150400 -491.43552 -491.43552 39.303201 88.972545 -13.495771 42.43283 -491.43552 0 1150500 -491.43562 -491.43562 -0.94328422 -1.0952428 -0.92210347 -0.81250643 -491.43562 0 1150600 -491.43562 -491.43562 1.4139328 -0.0062639349 2.9216365 1.3264258 -491.43562 0 1150700 -491.43562 -491.43562 0.12409631 0.074057996 0.27389442 0.024336524 -491.43562 0 1150800 -491.43562 -491.43562 -0.050886856 -0.088447552 -0.14211281 0.077899796 -491.43562 0 1150900 -491.43562 -491.43562 0.00028355815 -0.00046910106 0.00021688075 0.0011028948 -491.43562 0 1151000 -491.43562 -491.43562 1.0722834e-05 1.3810864e-05 8.7234e-05 -6.8876362e-05 -491.43562 0 1151100 -491.43562 -491.43562 -5.1763753e-06 -4.2197195e-06 -3.6239586e-06 -7.6854476e-06 -491.43562 0 1151200 -491.43562 -491.43562 1.7746336e-09 1.0943645e-08 2.512134e-09 -8.1318778e-09 -491.43562 0 1151300 -491.43562 -491.43562 4.9250539e-10 2.0650598e-09 -1.8975849e-09 1.3100412e-09 -491.43562 0 1151322 -491.43562 -491.43562 2.929059e-09 2.6721318e-09 4.5379182e-09 1.577127e-09 -491.43562 0 Loop time of 32.7316 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.433716535 -491.435619642 -491.435619642 Force two-norm initial, final = 1.14743 4.99707e-12 Force max component initial, final = 0.727429 3.59168e-12 Final line search alpha, max atom move = 1 3.59168e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.897 | 29.897 | 29.897 | 0.0 | 91.34 Neigh | 0.6532 | 0.6532 | 0.6532 | 0.0 | 2.00 Comm | 0.57734 | 0.57734 | 0.57734 | 0.0 | 1.76 Output | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.00 Modify | 0.0022054 | 0.0022054 | 0.0022054 | 0.0 | 0.01 Other | | 1.601 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151322 -491.33781 -491.33781 204.84988 -875.00101 529.20391 960.34675 -491.33781 0 1151400 -491.33986 -491.33986 0.51491536 4.3299965 3.9899052 -6.7751556 -491.33986 0 1151500 -491.33988 -491.33988 0.27946215 0.68380278 1.2604471 -1.1058634 -491.33988 0 1151600 -491.33988 -491.33988 -0.12388757 -0.11290189 -0.55971537 0.30095455 -491.33988 0 1151700 -491.33988 -491.33988 -0.0087913735 0.020089667 0.0016076218 -0.04807141 -491.33988 0 1151800 -491.33988 -491.33988 -0.017547581 0.022314121 -0.031009536 -0.043947328 -491.33988 0 1151861 -491.33988 -491.33988 0.0075501617 0.011700722 3.8747005e-07 0.010949376 -491.33988 0 Loop time of 18.4683 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 = -491.337811264 -491.339878068 -491.339878068 Force two-norm initial, final = 1.14035 1.44275e-05 Force max component initial, final = 0.760276 9.2672e-06 Final line search alpha, max atom move = 1 9.2672e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.82 | 16.82 | 16.82 | 0.0 | 91.08 Neigh | 0.51169 | 0.51169 | 0.51169 | 0.0 | 2.77 Comm | 0.39399 | 0.39399 | 0.39399 | 0.0 | 2.13 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.01 Other | | 0.7409 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151861 -491.24692 -491.24692 199.0875 -777.8807 452.60847 922.53471 -491.24692 0 1151900 -491.24867 -491.24867 22.513542 -7.6623226 42.569267 32.633682 -491.24867 0 1152000 -491.24876 -491.24876 6.0926816 -1.5273868 15.526296 4.2791359 -491.24876 0 1152100 -491.24876 -491.24876 -0.88053988 -0.24784799 -1.6127343 -0.78103737 -491.24876 0 1152200 -491.24876 -491.24876 -0.026251885 -0.037628665 -0.011988792 -0.029138197 -491.24876 0 1152223 -491.24876 -491.24876 8.8283071e-05 -0.006546823 0.0080411215 -0.0012294493 -491.24876 0 Loop time of 12.8499 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 = energy tolerance Energy initial, next-to-last, final = -491.246923988 -491.248764389 -491.248764389 Force two-norm initial, final = 1.04975 9.7657e-06 Force max component initial, final = 0.73043 6.36637e-06 Final line search alpha, max atom move = 1 6.36637e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.268 | 11.268 | 11.268 | 0.0 | 87.69 Neigh | 0.69366 | 0.69366 | 0.69366 | 0.0 | 5.40 Comm | 0.4144 | 0.4144 | 0.4144 | 0.0 | 3.22 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.01 Other | | 0.4726 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152223 -491.16888 -491.16888 170.64032 -645.64599 361.70468 795.86228 -491.16888 0 1152300 -491.17021 -491.17021 -9.9639766 -12.339798 -11.716294 -5.8358374 -491.17021 0 1152400 -491.17023 -491.17023 -2.8352541 -3.3112336 -1.1025222 -4.0920066 -491.17023 0 1152500 -491.17023 -491.17023 -0.58350955 0.53940621 -1.445159 -0.8447759 -491.17023 0 1152600 -491.17023 -491.17023 -0.034034643 0.058181152 -0.15794847 -0.0023366118 -491.17023 0 1152700 -491.17023 -491.17023 -6.5587264e-06 7.1564945e-05 -7.7434372e-05 -1.3806752e-05 -491.17023 0 1152800 -491.17023 -491.17023 -1.7591728e-07 -4.7261049e-07 -3.5168659e-07 2.9654522e-07 -491.17023 0 1152900 -491.17023 -491.17023 -2.7042914e-10 8.575909e-11 -6.1116024e-09 5.2145559e-09 -491.17023 0 1152988 -491.17023 -491.17023 2.5025531e-09 4.7234174e-09 -2.180622e-08 2.4590462e-08 -491.17023 0 Loop time of 25.8415 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 = energy tolerance Energy initial, next-to-last, final = -491.168883085 -491.170233515 -491.170233515 Force two-norm initial, final = 0.886336 2.66396e-11 Force max component initial, final = 0.63021 1.94705e-11 Final line search alpha, max atom move = 1 1.94705e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.392 | 23.392 | 23.392 | 0.0 | 90.52 Neigh | 0.57805 | 0.57805 | 0.57805 | 0.0 | 2.24 Comm | 0.45696 | 0.45696 | 0.45696 | 0.0 | 1.77 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.022246 | 0.022246 | 0.022246 | 0.0 | 0.09 Other | | 1.392 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 1152988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152988 -491.10938 -491.10938 130.03687 -480.70121 260.23824 610.57357 -491.10938 0 1153000 -491.11002 -491.11002 -138.79732 -286.51459 -50.506477 -79.370905 -491.11002 0 1153100 -491.11017 -491.11017 -1.7991076 0.10478117 -3.3987334 -2.1033706 -491.11017 0 1153200 -491.11017 -491.11017 0.22909511 1.6273582 -1.7196629 0.7795901 -491.11017 0 1153300 -491.11017 -491.11017 0.0018615864 0.062285727 0.067624793 -0.12432576 -491.11017 0 1153400 -491.11017 -491.11017 -0.00036921952 -0.0004924399 -0.00037479021 -0.00024042844 -491.11017 0 1153500 -491.11017 -491.11017 -5.8426997e-09 1.0777559e-07 -1.5218166e-07 2.6877967e-08 -491.11017 0 1153600 -491.11017 -491.11017 -1.4200635e-08 -3.7405772e-08 -7.5496505e-08 7.0300373e-08 -491.11017 0 1153700 -491.11017 -491.11017 7.4883386e-09 -2.5741978e-09 8.2568343e-09 1.6782379e-08 -491.11017 0 1153709 -491.11017 -491.11017 1.1134424e-08 3.4069858e-08 6.2278975e-09 -6.8944833e-09 -491.11017 0 Loop time of 24.3682 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 = energy tolerance Energy initial, next-to-last, final = -491.109384701 -491.110172623 -491.110172623 Force two-norm initial, final = 0.668953 2.9123e-11 Force max component initial, final = 0.483538 2.69877e-11 Final line search alpha, max atom move = 1 2.69877e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.996 | 21.996 | 21.996 | 0.0 | 90.26 Neigh | 0.46598 | 0.46598 | 0.46598 | 0.0 | 1.91 Comm | 0.56233 | 0.56233 | 0.56233 | 0.0 | 2.31 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.01 Other | | 1.342 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 1153709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153709 -491.07229 -491.07229 78.978114 -294.63171 155.31851 376.24755 -491.07229 0 1153800 -491.0726 -491.0726 -13.016332 -4.2990853 -5.2717083 -29.478201 -491.0726 0 1153900 -491.0726 -491.0726 -1.3028917 -1.8611311 0.27438645 -2.3219303 -491.0726 0 1154000 -491.0726 -491.0726 0.0097180831 -0.086105435 0.046846642 0.068413042 -491.0726 0 1154100 -491.0726 -491.0726 -0.068049312 -0.067830894 -0.063468284 -0.072848758 -491.0726 0 1154164 -491.0726 -491.0726 -0.0003581694 -6.194335e-05 -0.00037958111 -0.00063298376 -491.0726 0 Loop time of 15.4235 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.072287403 -491.072596398 -491.072596398 Force two-norm initial, final = 0.410848 6.08711e-07 Force max component initial, final = 0.29799 5.01306e-07 Final line search alpha, max atom move = 1 5.01306e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.002 | 14.002 | 14.002 | 0.0 | 90.78 Neigh | 0.28199 | 0.28199 | 0.28199 | 0.0 | 1.83 Comm | 0.16203 | 0.16203 | 0.16203 | 0.0 | 1.05 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.01 Other | | 0.9762 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154164 -491.05975 -491.05975 28.498505 -97.617737 53.159992 129.95326 -491.05975 0 1154200 -491.05979 -491.05979 13.094297 17.353593 18.043826 3.8854722 -491.05979 0 1154300 -491.05979 -491.05979 -0.083335321 0.037074163 -0.012773851 -0.27430628 -491.05979 0 1154400 -491.05979 -491.05979 -0.15439607 -0.18012362 -0.18041187 -0.10265272 -491.05979 0 1154500 -491.05979 -491.05979 -0.00070685444 0.0022113978 0.00019714305 -0.0045291041 -491.05979 0 1154600 -491.05979 -491.05979 -4.8084577e-08 3.2512754e-07 1.1238745e-07 -5.8176872e-07 -491.05979 0 1154683 -491.05979 -491.05979 -8.281216e-10 -1.102358e-08 1.3915652e-09 7.1476501e-09 -491.05979 0 Loop time of 17.2609 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.059748761 -491.059794098 -491.059794098 Force two-norm initial, final = 0.14095 1.94183e-11 Force max component initial, final = 0.102929 8.73159e-12 Final line search alpha, max atom move = 1 8.73159e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.972 | 15.972 | 15.972 | 0.0 | 92.53 Neigh | 0.11722 | 0.11722 | 0.11722 | 0.0 | 0.68 Comm | 0.30474 | 0.30474 | 0.30474 | 0.0 | 1.77 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.01 Other | | 0.8652 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 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 : 1154683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154683 -491.07248 -491.07248 -26.219205 100.23822 -51.967219 -126.92861 -491.07248 0 1154700 -491.07251 -491.07251 11.84687 38.99998 17.500948 -20.960317 -491.07251 0 1154800 -491.07252 -491.07252 -2.7200065 2.4091115 -6.9650744 -3.6040567 -491.07252 0 1154900 -491.07252 -491.07252 1.1071071 0.97358749 3.1618522 -0.81411829 -491.07252 0 1155000 -491.07252 -491.07252 0.078073648 -0.010872116 0.34462107 -0.09952801 -491.07252 0 1155100 -491.07252 -491.07252 0.011315075 0.011038033 0.011289302 0.01161789 -491.07252 0 1155200 -491.07252 -491.07252 4.1129181e-05 -0.00010664184 8.6549611e-05 0.00014347978 -491.07252 0 1155300 -491.07252 -491.07252 -1.3267965e-06 -4.3888833e-06 -5.1244374e-06 5.532931e-06 -491.07252 0 1155400 -491.07252 -491.07252 3.7281666e-07 4.0411389e-07 4.0234626e-07 3.1198983e-07 -491.07252 0 1155451 -491.07252 -491.07252 7.2766542e-07 7.9595569e-07 4.2415454e-07 9.6288603e-07 -491.07252 0 Loop time of 25.6176 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.072475279 -491.072520134 -491.072520134 Force two-norm initial, final = 0.140043 1.05979e-09 Force max component initial, final = 0.100535 7.62672e-10 Final line search alpha, max atom move = 1 7.62672e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.83 | 23.83 | 23.83 | 0.0 | 93.02 Neigh | 0.20104 | 0.20104 | 0.20104 | 0.0 | 0.78 Comm | 0.38828 | 0.38828 | 0.38828 | 0.0 | 1.52 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0017827 | 0.0017827 | 0.0017827 | 0.0 | 0.01 Other | | 1.196 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 1155451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155451 -491.10973 -491.10973 -75.400154 295.89804 -154.42954 -367.66897 -491.10973 0 1155500 -491.11002 -491.11002 21.939011 24.830928 15.403614 25.58249 -491.11002 0 1155600 -491.11003 -491.11003 0.54779012 -3.3165986 2.9425445 2.0174244 -491.11003 0 1155700 -491.11004 -491.11004 0.36886108 1.1721632 -1.1219217 1.0563417 -491.11004 0 1155800 -491.11004 -491.11004 -0.28657602 -0.020541315 -0.0649877 -0.77419903 -491.11004 0 1155900 -491.11004 -491.11004 -0.001400791 -0.00030839043 0.01062417 -0.014518153 -491.11004 0 1156000 -491.11004 -491.11004 -4.9742089e-05 -0.00078393853 0.00056809806 6.6614204e-05 -491.11004 0 1156100 -491.11004 -491.11004 -3.6021737e-06 1.7123788e-05 1.9499419e-05 -4.7429728e-05 -491.11004 0 1156200 -491.11004 -491.11004 2.0342447e-06 1.8902853e-06 2.1824756e-06 2.0299732e-06 -491.11004 0 1156284 -491.11004 -491.11004 5.9968494e-09 5.7168951e-09 1.8728159e-09 1.0400837e-08 -491.11004 0 Loop time of 27.9663 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.10973085 -491.110035195 -491.110035195 Force two-norm initial, final = 0.405943 1.62284e-11 Force max component initial, final = 0.29121 8.23827e-12 Final line search alpha, max atom move = 1 8.23827e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.718 | 25.718 | 25.718 | 0.0 | 91.96 Neigh | 0.41621 | 0.41621 | 0.41621 | 0.0 | 1.49 Comm | 0.56098 | 0.56098 | 0.56098 | 0.0 | 2.01 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.01 Other | | 1.268 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 1156284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156284 -491.16927 -491.16927 -122.92973 478.72277 -254.85438 -592.65757 -491.16927 0 1156300 -491.16991 -491.16991 28.338689 12.549714 31.19591 41.270445 -491.16991 0 1156400 -491.17004 -491.17004 3.934624 -2.8199242 0.072146468 14.55165 -491.17004 0 1156500 -491.17004 -491.17004 -6.2429635 -0.44818753 -8.1699189 -10.110784 -491.17004 0 1156600 -491.17004 -491.17004 0.40184077 -1.149072 0.87574854 1.4788458 -491.17004 0 1156700 -491.17004 -491.17004 -0.085409035 0.018970171 -0.19536403 -0.079833244 -491.17004 0 1156800 -491.17004 -491.17004 0.0015381139 0.0033667279 0.0028078959 -0.0015602821 -491.17004 0 1156900 -491.17004 -491.17004 1.3601066e-06 -6.6908693e-05 2.245633e-05 4.8532683e-05 -491.17004 0 1157000 -491.17004 -491.17004 -1.0138866e-05 -2.7953198e-05 -6.7593654e-06 4.2959649e-06 -491.17004 0 1157100 -491.17004 -491.17004 4.283632e-08 2.0071081e-08 7.3615909e-08 3.4821969e-08 -491.17004 0 1157172 -491.17004 -491.17004 -1.6839274e-09 3.431953e-09 -4.98777e-09 -3.4959653e-09 -491.17004 0 Loop time of 29.9239 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.169272751 -491.170042294 -491.170042294 Force two-norm initial, final = 0.655616 7.28414e-12 Force max component initial, final = 0.469389 3.9504e-12 Final line search alpha, max atom move = 1 3.9504e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.392 | 27.392 | 27.392 | 0.0 | 91.54 Neigh | 0.49931 | 0.49931 | 0.49931 | 0.0 | 1.67 Comm | 0.53148 | 0.53148 | 0.53148 | 0.0 | 1.78 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.063138 | 0.063138 | 0.063138 | 0.0 | 0.21 Other | | 1.438 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 1157172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157172 -491.24724 -491.24724 -162.88242 629.488 -348.36959 -769.76567 -491.24724 0 1157200 -491.24839 -491.24839 74.478836 46.193191 23.373532 153.86979 -491.24839 0 1157300 -491.24855 -491.24855 -9.0455383 -11.062772 -10.905152 -5.1686912 -491.24855 0 1157400 -491.24855 -491.24855 2.4591209 0.7399284 2.1001558 4.5372784 -491.24855 0 1157500 -491.24855 -491.24855 0.055119606 -0.20457423 0.32074767 0.049185374 -491.24855 0 1157600 -491.24855 -491.24855 0.0032720052 0.0059838231 0.0045723828 -0.00074019048 -491.24855 0 1157700 -491.24855 -491.24855 -3.4884113e-06 -4.3429454e-06 -2.1092869e-06 -4.0130017e-06 -491.24855 0 1157800 -491.24855 -491.24855 -4.8910098e-09 -4.5164418e-09 -5.5649802e-09 -4.5916073e-09 -491.24855 0 1157900 -491.24855 -491.24855 8.6305243e-09 1.7776938e-08 1.7187795e-09 6.3958551e-09 -491.24855 0 1157904 -491.24855 -491.24855 6.955122e-09 5.9598308e-09 1.2413233e-08 2.4923026e-09 -491.24855 0 Loop time of 25.0089 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.247236631 -491.248552798 -491.248552798 Force two-norm initial, final = 0.859309 1.13083e-11 Force max component initial, final = 0.609612 9.83086e-12 Final line search alpha, max atom move = 1 9.83086e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.61 | 22.61 | 22.61 | 0.0 | 90.41 Neigh | 0.6854 | 0.6854 | 0.6854 | 0.0 | 2.74 Comm | 0.66428 | 0.66428 | 0.66428 | 0.0 | 2.66 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0016987 | 0.0016987 | 0.0016987 | 0.0 | 0.01 Other | | 1.047 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157904 -491.33782 -491.33782 -186.21633 760.03937 -432.77623 -885.91213 -491.33782 0 1158000 -491.33959 -491.33959 -7.1269529 -18.327032 7.8576123 -10.911439 -491.33959 0 1158100 -491.3396 -491.3396 1.1081222 1.5570491 0.34290924 1.4244084 -491.3396 0 1158200 -491.3396 -491.3396 0.69751263 0.14563107 0.41478101 1.5321258 -491.3396 0 1158300 -491.3396 -491.3396 0.34951986 -0.14119033 0.074102254 1.1156477 -491.3396 0 1158400 -491.3396 -491.3396 0.0030545818 -0.0022337005 0.00069293176 0.010704514 -491.3396 0 1158500 -491.3396 -491.3396 0.00029135099 -2.3643385e-05 0.00070911304 0.0001885833 -491.3396 0 1158600 -491.3396 -491.3396 0.00039306089 0.00036229027 0.00074028064 7.6611763e-05 -491.3396 0 1158700 -491.3396 -491.3396 2.6214711e-08 -1.2439966e-07 1.3303577e-07 7.0008022e-08 -491.3396 0 1158782 -491.3396 -491.3396 5.2641131e-09 -2.404652e-09 1.7502472e-08 6.9451957e-10 -491.3396 0 Loop time of 29.9246 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.337819146 -491.339599528 -491.339599528 Force two-norm initial, final = 1.01386 1.4214e-11 Force max component initial, final = 0.701521 1.38603e-11 Final line search alpha, max atom move = 1 1.38603e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.244 | 27.244 | 27.244 | 0.0 | 91.04 Neigh | 0.57708 | 0.57708 | 0.57708 | 0.0 | 1.93 Comm | 0.53479 | 0.53479 | 0.53479 | 0.0 | 1.79 Output | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.07 Modify | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.07 Other | | 1.525 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158782 -491.43326 -491.43326 -195.9226 845.98332 -507.01108 -926.74004 -491.43326 0 1158800 -491.43494 -491.43494 -14.184701 -16.972191 -82.753575 57.171662 -491.43494 0 1158900 -491.43525 -491.43525 7.1320823 8.7188474 11.926994 0.75040508 -491.43525 0 1159000 -491.43526 -491.43526 0.28443054 -0.79729869 0.94606775 0.70452257 -491.43526 0 1159100 -491.43526 -491.43526 1.4337905 1.3788083 -0.017645532 2.9402087 -491.43526 0 1159177 -491.43526 -491.43526 -0.011317629 -0.016324873 -0.011567153 -0.0060608603 -491.43526 0 Loop time of 13.7593 on 1 procs for 395 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 = -491.43325515 -491.435255518 -491.435255518 Force two-norm initial, final = 1.09995 2.78144e-05 Force max component initial, final = 0.733767 1.29199e-05 Final line search alpha, max atom move = 1 1.29199e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.223 | 12.223 | 12.223 | 0.0 | 88.84 Neigh | 0.61326 | 0.61326 | 0.61326 | 0.0 | 4.46 Comm | 0.23204 | 0.23204 | 0.23204 | 0.0 | 1.69 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.01 Other | | 0.6895 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159177 -491.5237 -491.5237 -187.12557 879.45295 -567.09093 -873.73872 -491.5237 0 1159200 -491.52535 -491.52535 60.603567 130.51737 50.167512 1.1258148 -491.52535 0 1159300 -491.52553 -491.52553 -7.9354398 2.1868936 -1.0619558 -24.931257 -491.52553 0 1159400 -491.52554 -491.52554 3.2327484 2.6616339 9.1419706 -2.1053592 -491.52554 0 1159500 -491.52554 -491.52554 -0.17360176 -0.13662639 0.89241774 -1.2765966 -491.52554 0 1159600 -491.52554 -491.52554 -0.92837986 -1.3692571 -1.1686194 -0.24726311 -491.52554 0 1159700 -491.52554 -491.52554 -0.0048931291 -0.0086105866 0.0002061024 -0.0062749031 -491.52554 0 1159800 -491.52554 -491.52554 7.8565787e-05 0.00019434808 2.9045612e-05 1.2303665e-05 -491.52554 0 1159900 -491.52554 -491.52554 -8.1189599e-07 1.5864357e-06 2.3723152e-07 -4.2593552e-06 -491.52554 0 1159961 -491.52554 -491.52554 3.3734674e-08 -9.1304825e-08 4.5089555e-07 -2.583867e-07 -491.52554 0 Loop time of 27.0267 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.523697697 -491.525542963 -491.525542963 Force two-norm initial, final = 1.10449 4.19898e-10 Force max component initial, final = 0.696243 3.57008e-10 Final line search alpha, max atom move = 1 3.57008e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.281 | 24.281 | 24.281 | 0.0 | 89.84 Neigh | 1.0478 | 1.0478 | 1.0478 | 0.0 | 3.88 Comm | 0.57606 | 0.57606 | 0.57606 | 0.0 | 2.13 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.022207 | 0.022207 | 0.022207 | 0.0 | 0.08 Other | | 1.099 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159961 -491.59768 -491.59768 -146.45225 869.48142 -604.88152 -703.95666 -491.59768 0 1160000 -491.59892 -491.59892 -11.279787 -20.786094 -9.7905774 -3.262689 -491.59892 0 1160100 -491.59898 -491.59898 -4.6236981 -3.750852 -10.068384 -0.051858378 -491.59898 0 1160200 -491.59898 -491.59898 0.4269875 -0.044758148 1.1885579 0.13716273 -491.59898 0 1160300 -491.59898 -491.59898 0.18764696 0.054057296 0.34110902 0.16777456 -491.59898 0 1160354 -491.59898 -491.59898 0.0070867709 0.16571242 -0.036955216 -0.1074969 -491.59898 0 Loop time of 13.6183 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.597678557 -491.598984986 -491.598984986 Force two-norm initial, final = 1.02491 0.00016051 Force max component initial, final = 0.688272 0.000131118 Final line search alpha, max atom move = 1 0.000131118 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.293 | 12.293 | 12.293 | 0.0 | 90.27 Neigh | 0.53933 | 0.53933 | 0.53933 | 0.0 | 3.96 Comm | 0.24032 | 0.24032 | 0.24032 | 0.0 | 1.76 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.01 Other | | 0.5447 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160354 -491.6431 -491.6431 -93.276844 781.46614 -620.85197 -440.4447 -491.6431 0 1160400 -491.6437 -491.6437 -24.185355 -32.770003 -31.07736 -8.7087028 -491.6437 0 1160500 -491.64372 -491.64372 2.3877259 4.8701854 4.8110949 -2.5181026 -491.64372 0 1160600 -491.64372 -491.64372 1.8776844 3.1499845 2.5563938 -0.073325048 -491.64372 0 1160700 -491.64372 -491.64372 0.8415745 1.2783533 1.5067621 -0.26039184 -491.64372 0 1160800 -491.64372 -491.64372 -0.47543351 -0.25075677 -0.95333096 -0.22221281 -491.64372 0 1160862 -491.64372 -491.64372 -0.026247761 -0.033442793 -0.019345045 -0.025955447 -491.64372 0 Loop time of 17.4082 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.643104877 -491.64371998 -491.64371998 Force two-norm initial, final = 0.871885 5.01786e-05 Force max component initial, final = 0.618547 2.64605e-05 Final line search alpha, max atom move = 1 2.64605e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.748 | 15.748 | 15.748 | 0.0 | 90.46 Neigh | 0.50645 | 0.50645 | 0.50645 | 0.0 | 2.91 Comm | 0.34158 | 0.34158 | 0.34158 | 0.0 | 1.96 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.01 Other | | 0.8104 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 1160862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160862 -491.64911 -491.64911 -4.5266915 640.80035 -605.0766 -49.30382 -491.64911 0 1160900 -491.64927 -491.64927 -10.058853 -19.775179 -8.0475406 -2.353838 -491.64927 0 1161000 -491.64928 -491.64928 -1.4517852 1.0977642 -2.8799249 -2.5731949 -491.64928 0 1161100 -491.64928 -491.64928 -1.1615582 -0.56134901 -1.0133923 -1.9099332 -491.64928 0 1161200 -491.64928 -491.64928 -0.51363391 -0.51974398 -0.71834139 -0.30281634 -491.64928 0 1161300 -491.64928 -491.64928 0.40505551 -0.15583567 1.027393 0.34360925 -491.64928 0 1161400 -491.64928 -491.64928 -0.0022932477 0.0098590727 0.0123924 -0.029131216 -491.64928 0 1161500 -491.64928 -491.64928 0.01386968 0.0083470443 0.010003239 0.023258756 -491.64928 0 1161600 -491.64928 -491.64928 0.0017740285 0.00125918 0.001822601 0.0022403043 -491.64928 0 1161700 -491.64928 -491.64928 7.5394036e-05 8.7426533e-05 7.0942058e-05 6.7813517e-05 -491.64928 0 1161800 -491.64928 -491.64928 -2.1869005e-08 -7.5509852e-08 -5.5455349e-07 5.6445632e-07 -491.64928 0 1161830 -491.64928 -491.64928 5.6019643e-09 -7.7561961e-08 6.0224219e-08 3.4143635e-08 -491.64928 0 Loop time of 32.1444 on 1 procs for 968 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.649109545 -491.649277109 -491.649277109 Force two-norm initial, final = 0.699575 8.60113e-11 Force max component initial, final = 0.507179 6.13721e-11 Final line search alpha, max atom move = 1 6.13721e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.73 | 29.73 | 29.73 | 0.0 | 92.49 Neigh | 0.25378 | 0.25378 | 0.25378 | 0.0 | 0.79 Comm | 0.53194 | 0.53194 | 0.53194 | 0.0 | 1.65 Output | 0.020834 | 0.020834 | 0.020834 | 0.0 | 0.06 Modify | 0.0023227 | 0.0023227 | 0.0023227 | 0.0 | 0.01 Other | | 1.605 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161830 -491.6083 -491.6083 81.677914 432.46111 -572.69641 385.26904 -491.6083 0 1161900 -491.60874 -491.60874 -16.992925 -36.767716 -10.215255 -3.9958041 -491.60874 0 1162000 -491.60874 -491.60874 3.3832885 8.3732492 1.3645005 0.41211574 -491.60874 0 1162100 -491.60874 -491.60874 0.19870278 0.079082819 0.1454507 0.37157481 -491.60874 0 1162200 -491.60874 -491.60874 -0.095139729 -0.09754787 -0.1460127 -0.041858617 -491.60874 0 1162300 -491.60874 -491.60874 0.0026820383 0.011540345 -0.032686999 0.02919277 -491.60874 0 1162400 -491.60874 -491.60874 -0.0013434751 -0.00060236759 -0.002999903 -0.00042815464 -491.60874 0 1162500 -491.60874 -491.60874 -1.0282381e-06 1.6728732e-05 -2.5295012e-06 -1.7283945e-05 -491.60874 0 1162600 -491.60874 -491.60874 1.2417644e-08 -1.4638174e-07 -1.4898517e-08 1.9853319e-07 -491.60874 0 1162700 -491.60874 -491.60874 -1.2740631e-08 -1.9415606e-08 5.9236083e-09 -2.4729894e-08 -491.60874 0 1162711 -491.60874 -491.60874 -2.9038418e-09 1.5439789e-08 -1.6703901e-08 -7.4474125e-09 -491.60874 0 Loop time of 29.5415 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 = -491.608298211 -491.608744434 -491.608744434 Force two-norm initial, final = 0.654427 1.9748e-11 Force max component initial, final = 0.453275 1.32242e-11 Final line search alpha, max atom move = 1 1.32242e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.045 | 27.045 | 27.045 | 0.0 | 91.55 Neigh | 0.42622 | 0.42622 | 0.42622 | 0.0 | 1.44 Comm | 0.51001 | 0.51001 | 0.51001 | 0.0 | 1.73 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0020411 | 0.0020411 | 0.0020411 | 0.0 | 0.01 Other | | 1.558 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162711 -491.51865 -491.51865 188.91143 195.21726 -503.82298 875.34002 -491.51865 0 1162800 -491.52036 -491.52036 2.4323737 11.879258 3.982073 -8.5642102 -491.52036 0 1162900 -491.52036 -491.52036 0.75408837 -1.1374946 3.5539165 -0.15415688 -491.52036 0 1163000 -491.52036 -491.52036 0.69540082 -1.0352806 -1.0897433 4.2112263 -491.52036 0 1163100 -491.52036 -491.52036 -0.049890364 0.42878106 -1.1581719 0.57971978 -491.52036 0 1163200 -491.52036 -491.52036 -0.010170478 -0.0034524095 -0.006888144 -0.020170881 -491.52036 0 1163300 -491.52036 -491.52036 1.0668964e-05 -1.469065e-05 -1.3305401e-05 6.0002941e-05 -491.52036 0 1163400 -491.52036 -491.52036 1.1501483e-05 1.3468524e-05 3.3600563e-05 -1.2564638e-05 -491.52036 0 1163500 -491.52036 -491.52036 -2.795305e-08 -1.4218423e-08 -2.7904611e-08 -4.1736115e-08 -491.52036 0 1163552 -491.52036 -491.52036 -2.4249776e-08 1.11375e-08 -1.3766343e-08 -7.0120486e-08 -491.52036 0 Loop time of 28.1631 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.518652996 -491.520364525 -491.520364525 Force two-norm initial, final = 0.848779 6.01497e-11 Force max component initial, final = 0.692841 5.54946e-11 Final line search alpha, max atom move = 1 5.54946e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.814 | 25.814 | 25.814 | 0.0 | 91.66 Neigh | 0.37287 | 0.37287 | 0.37287 | 0.0 | 1.32 Comm | 0.80665 | 0.80665 | 0.80665 | 0.0 | 2.86 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.01 Other | | 1.167 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 1163552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163552 -491.38444 -491.38444 277.86817 -59.177343 -430.4902 1323.272 -491.38444 0 1163600 -491.38804 -491.38804 11.144717 5.4159003 -68.337435 96.355684 -491.38804 0 1163700 -491.38817 -491.38817 8.3843214 -1.1111417 15.643497 10.620609 -491.38817 0 1163800 -491.38818 -491.38818 -0.5296968 -1.7489215 -4.0579338 4.2177649 -491.38818 0 1163900 -491.38818 -491.38818 -1.3395873 -1.7564848 0.12176407 -2.3840412 -491.38818 0 1164000 -491.38818 -491.38818 -0.098376263 -0.23304402 -0.024916591 -0.037168176 -491.38818 0 1164100 -491.38818 -491.38818 -0.00089356628 -0.0041861567 -7.4501991e-05 0.0015799599 -491.38818 0 1164200 -491.38818 -491.38818 -0.00013338405 -0.00023966125 0.0001649236 -0.00032541449 -491.38818 0 1164300 -491.38818 -491.38818 1.5748724e-07 8.0205213e-07 1.1493041e-06 -1.4788945e-06 -491.38818 0 1164399 -491.38818 -491.38818 1.0250611e-09 2.3433714e-09 4.2710306e-10 3.0470891e-10 -491.38818 0 Loop time of 29.0452 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 = -491.384440138 -491.38817776 -491.38817776 Force two-norm initial, final = 1.16015 4.6423e-12 Force max component initial, final = 1.0475 1.85542e-12 Final line search alpha, max atom move = 1 1.85542e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.867 | 25.867 | 25.867 | 0.0 | 89.06 Neigh | 1.2046 | 1.2046 | 1.2046 | 0.0 | 4.15 Comm | 0.69673 | 0.69673 | 0.69673 | 0.0 | 2.40 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 0.01 Other | | 1.274 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164399 -491.21495 -491.21495 359.9918 -289.60144 -346.68763 1716.2645 -491.21495 0 1164400 -491.21537 -491.21537 -268.34271 -249.78801 -235.92632 -319.3138 -491.21537 0 1164500 -491.22094 -491.22094 -5.0044088 -1.9449874 14.267444 -27.335683 -491.22094 0 1164600 -491.22096 -491.22096 1.3265161 -2.7999361 0.62190114 6.1575831 -491.22096 0 1164700 -491.22096 -491.22096 -2.3182745 0.948841 -3.8097519 -4.0939126 -491.22096 0 1164800 -491.22096 -491.22096 -0.80506819 -0.66393678 -0.80315542 -0.94811237 -491.22096 0 1164900 -491.22096 -491.22096 0.0041578713 -0.013469519 0.0367622 -0.010819067 -491.22096 0 1164962 -491.22096 -491.22096 0.0046012725 -0.014644625 0.034944881 -0.0064964379 -491.22096 0 Loop time of 19.4084 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.214946239 -491.220960078 -491.220960078 Force two-norm initial, final = 1.47899 3.15561e-05 Force max component initial, final = 1.35881 2.7674e-05 Final line search alpha, max atom move = 1 2.7674e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.296 | 17.296 | 17.296 | 0.0 | 89.11 Neigh | 0.70242 | 0.70242 | 0.70242 | 0.0 | 3.62 Comm | 0.48097 | 0.48097 | 0.48097 | 0.0 | 2.48 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.11 Other | | 0.9074 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164962 -491.02246 -491.02246 414.59273 -484.10674 -266.32403 1994.209 -491.02246 0 1165000 -491.02999 -491.02999 -114.86325 -100.92467 -84.855734 -158.80935 -491.02999 0 1165100 -491.03031 -491.03031 -0.29554796 -2.2120471 3.3166827 -1.9912795 -491.03031 0 1165200 -491.03032 -491.03032 -2.6414879 -3.6889152 -1.1741305 -3.0614179 -491.03032 0 1165300 -491.03032 -491.03032 -0.16252352 -0.74637792 0.22054999 0.038257383 -491.03032 0 1165400 -491.03032 -491.03032 -0.0010417922 -0.11104027 0.046038035 0.06187686 -491.03032 0 1165500 -491.03032 -491.03032 -0.0029858784 -0.0043855512 -0.0021505882 -0.0024214959 -491.03032 0 1165600 -491.03032 -491.03032 -1.1993718e-06 9.0593883e-06 3.6492392e-05 -4.9149896e-05 -491.03032 0 1165700 -491.03032 -491.03032 -2.8031686e-06 -5.1459074e-06 -4.9015957e-06 1.6379974e-06 -491.03032 0 1165800 -491.03032 -491.03032 -1.1425587e-08 -4.3714531e-08 -3.7745066e-09 1.3212277e-08 -491.03032 0 1165853 -491.03032 -491.03032 4.5118976e-09 7.2658075e-09 -2.0140209e-09 8.2839062e-09 -491.03032 0 Loop time of 30.5026 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.02246072 -491.030317844 -491.030317844 Force two-norm initial, final = 1.72273 9.69508e-12 Force max component initial, final = 1.5792 6.55852e-12 Final line search alpha, max atom move = 1 6.55852e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.182 | 27.182 | 27.182 | 0.0 | 89.11 Neigh | 1.0131 | 1.0131 | 1.0131 | 0.0 | 3.32 Comm | 0.75501 | 0.75501 | 0.75501 | 0.0 | 2.48 Output | 0.02089 | 0.02089 | 0.02089 | 0.0 | 0.07 Modify | 0.0021071 | 0.0021071 | 0.0021071 | 0.0 | 0.01 Other | | 1.529 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165853 -490.81967 -490.81967 444.25745 -619.01653 -196.39107 2148.1799 -490.81967 0 1165900 -490.82809 -490.82809 -1.126324 93.825691 -4.8306343 -92.374028 -490.82809 0 1166000 -490.8285 -490.8285 3.914906 1.3235508 14.181489 -3.7603219 -490.8285 0 1166100 -490.8285 -490.8285 0.39528127 1.0644735 0.97400454 -0.85263419 -490.8285 0 1166200 -490.8285 -490.8285 -0.49209684 -0.94091324 -0.37313742 -0.16223987 -490.8285 0 1166300 -490.8285 -490.8285 0.0036660504 0.0029884914 0.0041628691 0.0038467907 -490.8285 0 1166400 -490.8285 -490.8285 -3.8388461e-05 -5.1504539e-05 -5.6422619e-05 -7.2382261e-06 -490.8285 0 1166500 -490.8285 -490.8285 -3.2048136e-08 -6.5499873e-08 -1.9994653e-08 -1.0649882e-08 -490.8285 0 1166517 -490.8285 -490.8285 3.2885824e-09 2.3278209e-08 -3.3513443e-08 2.0100981e-08 -490.8285 0 Loop time of 23.0585 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 = -490.819673265 -490.828504926 -490.828504926 Force two-norm initial, final = 1.86593 5.15276e-11 Force max component initial, final = 1.70156 2.65522e-11 Final line search alpha, max atom move = 1 2.65522e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.5 | 20.5 | 20.5 | 0.0 | 88.91 Neigh | 1.0566 | 1.0566 | 1.0566 | 0.0 | 4.58 Comm | 0.39699 | 0.39699 | 0.39699 | 0.0 | 1.72 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.01 Other | | 1.103 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166517 -490.61795 -490.61795 450.14678 -697.01643 -138.55104 2186.0078 -490.61795 0 1166600 -490.62672 -490.62672 43.775011 -12.530308 172.07888 -28.223543 -490.62672 0 1166700 -490.62682 -490.62682 0.79803814 0.44878038 1.0429734 0.9023606 -490.62682 0 1166800 -490.62682 -490.62682 0.039536578 -0.065308874 0.076788883 0.10712972 -490.62682 0 1166900 -490.62682 -490.62682 0.0036142403 0.021941767 0.010659883 -0.021758929 -490.62682 0 1167000 -490.62682 -490.62682 2.9108632e-05 7.6923326e-05 -2.4576039e-05 3.497861e-05 -490.62682 0 1167069 -490.62682 -490.62682 3.6839438e-07 -7.9655314e-07 9.1365436e-07 9.8808191e-07 -490.62682 0 Loop time of 19.1033 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.617954222 -490.626816378 -490.626816378 Force two-norm initial, final = 1.90844 1.25068e-09 Force max component initial, final = 1.732 7.8272e-10 Final line search alpha, max atom move = 1 7.8272e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.056 | 17.056 | 17.056 | 0.0 | 89.28 Neigh | 0.81327 | 0.81327 | 0.81327 | 0.0 | 4.26 Comm | 0.35318 | 0.35318 | 0.35318 | 0.0 | 1.85 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.01 Other | | 0.8793 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167069 -490.68665 -490.68665 -131.15445 6.1415355 232.73137 -632.33624 -490.68665 0 1167100 -490.68734 -490.68734 12.013368 -52.309358 96.744347 -8.3948839 -490.68734 0 1167200 -490.68742 -490.68742 -2.6666101 3.0677238 -3.1319797 -7.9355744 -490.68742 0 1167300 -490.68742 -490.68742 -0.43879016 -2.7987695 1.1485341 0.3338649 -490.68742 0 1167400 -490.68742 -490.68742 0.0039008735 0.08381052 -0.16575864 0.093650739 -490.68742 0 1167500 -490.68742 -490.68742 0.03510639 0.037541386 0.02153016 0.046247624 -490.68742 0 1167600 -490.68742 -490.68742 0.00012855293 0.000187894 0.00051840316 -0.00032063836 -490.68742 0 1167700 -490.68742 -490.68742 3.8252547e-07 6.4893016e-06 -5.6500124e-06 3.0828729e-07 -490.68742 0 1167739 -490.68742 -490.68742 -5.8611369e-07 -5.2482235e-07 -4.2584067e-07 -8.0767805e-07 -490.68742 0 Loop time of 22.8833 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.686650013 -490.687422126 -490.687422126 Force two-norm initial, final = 0.558313 1.03412e-09 Force max component initial, final = 0.501156 6.40157e-10 Final line search alpha, max atom move = 1 6.40157e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.718 | 20.718 | 20.718 | 0.0 | 90.54 Neigh | 0.68573 | 0.68573 | 0.68573 | 0.0 | 3.00 Comm | 0.40131 | 0.40131 | 0.40131 | 0.0 | 1.75 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.09 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.01 Other | | 1.056 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167739 -490.49324 -490.49324 417.88504 -731.10202 -54.135254 2038.8924 -490.49324 0 1167800 -490.50066 -490.50066 4.6019792 24.041007 36.538199 -46.773269 -490.50066 0 1167900 -490.50083 -490.50083 -2.5751221 -0.15772757 -5.3263421 -2.2412967 -490.50083 0 1168000 -490.50083 -490.50083 -0.30662743 -2.0200649 -0.36352634 1.4637089 -490.50083 0 1168100 -490.50084 -490.50084 0.91429124 1.4222306 0.33596278 0.98468035 -490.50084 0 1168200 -490.50084 -490.50084 0.0063300595 0.0059029991 -0.0087349367 0.021822116 -490.50084 0 1168300 -490.50084 -490.50084 -0.0013174443 -0.0028931023 0.0010375047 -0.0020967353 -490.50084 0 1168400 -490.50084 -490.50084 0.00019066983 0.00029162034 -7.5547658e-05 0.00035593682 -490.50084 0 1168500 -490.50084 -490.50084 -1.0502131e-06 -3.9191115e-06 -2.1904525e-06 2.9589246e-06 -490.50084 0 1168600 -490.50084 -490.50084 -2.0633446e-07 6.9358977e-10 -4.0362675e-07 -2.1607021e-07 -490.50084 0 1168684 -490.50084 -490.50084 1.0158265e-09 6.2175943e-10 6.7486952e-10 1.7508507e-09 -490.50084 0 Loop time of 32.4521 on 1 procs for 945 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.493237432 -490.500835408 -490.500835408 Force two-norm initial, final = 1.79643 4.08187e-12 Force max component initial, final = 1.61577 1.38727e-12 Final line search alpha, max atom move = 1 1.38727e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.589 | 29.589 | 29.589 | 0.0 | 91.18 Neigh | 0.86476 | 0.86476 | 0.86476 | 0.0 | 2.66 Comm | 0.62641 | 0.62641 | 0.62641 | 0.0 | 1.93 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0022101 | 0.0022101 | 0.0022101 | 0.0 | 0.01 Other | | 1.369 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168684 -490.32337 -490.32337 386.39423 -704.91183 -25.414483 1889.509 -490.32337 0 1168700 -490.32871 -490.32871 113.26547 6.5299205 69.207743 264.05874 -490.32871 0 1168800 -490.32974 -490.32974 33.32733 -24.401846 53.371744 71.012091 -490.32974 0 1168900 -490.32977 -490.32977 5.5759289 6.7088782 7.96453 2.0543784 -490.32977 0 1169000 -490.32977 -490.32977 1.1085214 0.047959285 1.9766144 1.3009905 -490.32977 0 1169100 -490.32977 -490.32977 -0.063292772 -0.066217809 -0.043769878 -0.079890629 -490.32977 0 1169200 -490.32977 -490.32977 -0.011081669 -0.013185842 -0.010297391 -0.009761775 -490.32977 0 1169210 -490.32977 -490.32977 0.010778966 0.013741347 0.015172812 0.0034227392 -490.32977 0 Loop time of 18.1908 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.323373081 -490.329768116 -490.329768116 Force two-norm initial, final = 1.67074 2.33866e-05 Force max component initial, final = 1.4978 1.20296e-05 Final line search alpha, max atom move = 1 1.20296e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.906 | 15.906 | 15.906 | 0.0 | 87.44 Neigh | 0.87706 | 0.87706 | 0.87706 | 0.0 | 4.82 Comm | 0.3659 | 0.3659 | 0.3659 | 0.0 | 2.01 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.01 Other | | 1.04 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169210 -490.17532 -490.17532 338.78967 -641.93965 -7.0387614 1665.3474 -490.17532 0 1169300 -490.1802 -490.1802 -15.387708 -9.3889134 -6.8433502 -29.93086 -490.1802 0 1169400 -490.18022 -490.18022 0.39218778 0.82691538 1.2432582 -0.89361029 -490.18022 0 1169500 -490.18022 -490.18022 -2.0714636 -1.1751295 -3.1794507 -1.8598107 -490.18022 0 1169600 -490.18022 -490.18022 -0.0024066428 0.0013987899 -0.0024687816 -0.0061499366 -490.18022 0 1169700 -490.18022 -490.18022 8.1518471e-05 0.00021233138 -3.6062482e-05 6.8286519e-05 -490.18022 0 1169800 -490.18022 -490.18022 4.3854855e-08 1.3805719e-07 1.9232556e-07 -1.9881819e-07 -490.18022 0 1169900 -490.18022 -490.18022 3.0066771e-08 3.55876e-08 6.2057682e-09 4.8406946e-08 -490.18022 0 1170000 -490.18022 -490.18022 -7.4608444e-09 -1.3963918e-08 -8.0475288e-09 -3.710861e-10 -490.18022 0 1170084 -490.18022 -490.18022 -1.7405175e-09 -2.2814525e-09 -1.020795e-09 -1.919305e-09 -490.18022 0 Loop time of 29.7038 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.175321009 -490.180217646 -490.180217646 Force two-norm initial, final = 1.47736 3.17789e-12 Force max component initial, final = 1.32046 1.80975e-12 Final line search alpha, max atom move = 1 1.80975e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.19 | 27.19 | 27.19 | 0.0 | 91.54 Neigh | 0.46159 | 0.46159 | 0.46159 | 0.0 | 1.55 Comm | 0.57382 | 0.57382 | 0.57382 | 0.0 | 1.93 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.018329 | 0.018329 | 0.018329 | 0.0 | 0.06 Other | | 1.46 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170084 -490.05317 -490.05317 278.35159 -546.04127 0.15644953 1380.9396 -490.05317 0 1170100 -490.05598 -490.05598 56.687611 -79.503814 76.352197 173.21445 -490.05598 0 1170200 -490.05652 -490.05652 18.381185 16.430603 24.895145 13.817807 -490.05652 0 1170300 -490.05652 -490.05652 0.48060826 -1.2813481 1.2648006 1.4583723 -490.05652 0 1170400 -490.05652 -490.05652 0.7619105 0.99270354 -0.32946935 1.6224973 -490.05652 0 1170500 -490.05652 -490.05652 -0.0081565704 0.057564548 0.0096762289 -0.091710488 -490.05652 0 1170600 -490.05652 -490.05652 -0.0017263482 0.0022534403 -0.0039475517 -0.0034849333 -490.05652 0 1170700 -490.05652 -490.05652 -2.5244624e-05 -5.2890409e-06 -3.210872e-05 -3.8336112e-05 -490.05652 0 1170800 -490.05652 -490.05652 -4.6782828e-08 -4.3195283e-07 1.399229e-07 1.5168146e-07 -490.05652 0 1170900 -490.05652 -490.05652 3.8607308e-08 1.8633399e-08 2.4356564e-08 7.2831962e-08 -490.05652 0 1170924 -490.05652 -490.05652 -8.4539154e-09 -1.4215009e-08 -1.1642688e-08 4.9595087e-10 -490.05652 0 Loop time of 28.5292 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 = -490.05317489 -490.056523596 -490.056523596 Force two-norm initial, final = 1.22875 1.87333e-11 Force max component initial, final = 1.09521 1.12778e-11 Final line search alpha, max atom move = 1 1.12778e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.108 | 26.108 | 26.108 | 0.0 | 91.51 Neigh | 0.5412 | 0.5412 | 0.5412 | 0.0 | 1.90 Comm | 0.5125 | 0.5125 | 0.5125 | 0.0 | 1.80 Output | 0.020921 | 0.020921 | 0.020921 | 0.0 | 0.07 Modify | 0.0019894 | 0.0019894 | 0.0019894 | 0.0 | 0.01 Other | | 1.345 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170924 -489.95971 -489.95971 216.86646 -421.94897 4.97858 1067.5698 -489.95971 0 1171000 -489.96167 -489.96167 -2.8953201 -3.8771467 -4.3994911 -0.40932249 -489.96167 0 1171100 -489.96169 -489.96169 2.9393827 3.4164558 3.2306926 2.1709998 -489.96169 0 1171200 -489.96169 -489.96169 1.1250898 1.3916428 0.011551108 1.9720757 -489.96169 0 1171300 -489.96169 -489.96169 -0.36141839 -0.62854339 -0.015573123 -0.44013866 -489.96169 0 1171400 -489.96169 -489.96169 -0.043045635 -0.013577751 -0.070077703 -0.045481451 -489.96169 0 1171500 -489.96169 -489.96169 -0.00034854306 -0.00045276178 -0.00037480588 -0.00021806151 -489.96169 0 1171600 -489.96169 -489.96169 -9.4408247e-06 -5.6201335e-05 1.9976985e-05 7.9018765e-06 -489.96169 0 1171700 -489.96169 -489.96169 -4.8733979e-08 -1.1442621e-06 1.2809207e-06 -2.8286054e-07 -489.96169 0 1171800 -489.96169 -489.96169 7.2173392e-09 1.4187964e-08 1.1176038e-10 7.3522929e-09 -489.96169 0 1171841 -489.96169 -489.96169 -9.8908688e-09 -1.1704569e-08 -7.069088e-09 -1.0898949e-08 -489.96169 0 Loop time of 30.9119 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 = -489.959708732 -489.961688984 -489.961688984 Force two-norm initial, final = 0.949376 1.42353e-11 Force max component initial, final = 0.846851 9.28718e-12 Final line search alpha, max atom move = 1 9.28718e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.555 | 28.555 | 28.555 | 0.0 | 92.37 Neigh | 0.48368 | 0.48368 | 0.48368 | 0.0 | 1.56 Comm | 0.53073 | 0.53073 | 0.53073 | 0.0 | 1.72 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.00 Modify | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 0.01 Other | | 1.34 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71038 ave 71038 max 71038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71038 Ave neighs/atom = 612.397 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 : 1171841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171841 -489.89674 -489.89674 144.88124 -288.29047 4.268312 718.66587 -489.89674 0 1171900 -489.89763 -489.89763 -3.4730465 1.9100539 -8.762264 -3.5669293 -489.89763 0 1172000 -489.89765 -489.89765 -0.85929368 -3.5031337 -0.6236087 1.5488614 -489.89765 0 1172100 -489.89765 -489.89765 0.26391887 -0.23725463 0.49181442 0.53719681 -489.89765 0 1172200 -489.89765 -489.89765 0.01685625 0.058852806 0.028635093 -0.036919151 -489.89765 0 1172300 -489.89765 -489.89765 0.0066135707 0.0025979908 0.013595896 0.0036468257 -489.89765 0 1172400 -489.89765 -489.89765 7.7449937e-06 -9.8460509e-06 -3.8218456e-05 7.1299488e-05 -489.89765 0 1172500 -489.89765 -489.89765 -2.3731778e-08 -2.1315544e-07 -1.2725051e-07 2.6921062e-07 -489.89765 0 1172600 -489.89765 -489.89765 5.0762979e-07 4.6023857e-07 6.1070517e-07 4.5194563e-07 -489.89765 0 1172700 -489.89765 -489.89765 -1.256863e-09 3.7133156e-09 2.037257e-10 -7.6876302e-09 -489.89765 0 1172744 -489.89765 -489.89765 -6.0058943e-09 -9.5228216e-09 1.8306894e-09 -1.0325551e-08 -489.89765 0 Loop time of 30.5345 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.896744456 -489.897654244 -489.897654244 Force two-norm initial, final = 0.640569 1.17965e-11 Force max component initial, final = 0.570173 8.19172e-12 Final line search alpha, max atom move = 1 8.19172e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.82 | 27.82 | 27.82 | 0.0 | 91.11 Neigh | 0.62583 | 0.62583 | 0.62583 | 0.0 | 2.05 Comm | 0.62408 | 0.62408 | 0.62408 | 0.0 | 2.04 Output | 0.020938 | 0.020938 | 0.020938 | 0.0 | 0.07 Modify | 0.022509 | 0.022509 | 0.022509 | 0.0 | 0.07 Other | | 1.421 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70974 ave 70974 max 70974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70974 Ave neighs/atom = 611.845 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172744 -489.86537 -489.86537 71.720077 -144.35825 2.8742873 356.64419 -489.86537 0 1172800 -489.86561 -489.86561 -7.2831435 25.145669 -23.986022 -23.009077 -489.86561 0 1172900 -489.86561 -489.86561 0.57238689 1.5432919 1.1187507 -0.94488193 -489.86561 0 1173000 -489.86562 -489.86562 0.031684501 0.031131885 -0.0051362751 0.069057893 -489.86562 0 1173100 -489.86562 -489.86562 -0.0025984591 -0.0019296457 -0.0016176243 -0.0042481073 -489.86562 0 1173200 -489.86562 -489.86562 6.9681362e-08 1.9444325e-05 -8.7789343e-05 6.8554062e-05 -489.86562 0 1173300 -489.86562 -489.86562 -1.1671457e-08 -7.4549033e-08 -2.4033553e-07 2.7987019e-07 -489.86562 0 1173400 -489.86562 -489.86562 -2.0978158e-10 -5.8920694e-09 5.6135389e-09 -3.5081425e-10 -489.86562 0 1173416 -489.86562 -489.86562 1.0297255e-08 -1.4221571e-09 1.0650601e-08 2.1663322e-08 -489.86562 0 Loop time of 22.654 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 = -489.865374982 -489.865615072 -489.865615072 Force two-norm initial, final = 0.319192 2.01591e-11 Force max component initial, final = 0.282984 1.71887e-11 Final line search alpha, max atom move = 1 1.71887e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.946 | 20.946 | 20.946 | 0.0 | 92.46 Neigh | 0.33052 | 0.33052 | 0.33052 | 0.0 | 1.46 Comm | 0.38502 | 0.38502 | 0.38502 | 0.0 | 1.70 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.021946 | 0.021946 | 0.021946 | 0.0 | 0.10 Other | | 0.9697 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70974 ave 70974 max 70974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70974 Ave neighs/atom = 611.845 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 : 1173416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173416 -489.86605 -489.86605 -0.91383727 3.2240408 -1.3168465 -4.6487061 -489.86605 0 1173500 -489.86607 -489.86607 1.7906255 3.1854117 2.3493224 -0.16285759 -489.86607 0 1173600 -489.86607 -489.86607 -0.013590353 0.94728508 -1.096402 0.10834588 -489.86607 0 1173700 -489.86607 -489.86607 -0.073859248 -0.43875904 0.2438516 -0.0266703 -489.86607 0 1173800 -489.86607 -489.86607 0.00279607 0.018053194 -0.016714044 0.0070490602 -489.86607 0 1173900 -489.86607 -489.86607 0.00094377434 0.0010213697 0.0012090963 0.00060085703 -489.86607 0 1174000 -489.86607 -489.86607 2.7808475e-06 3.0375122e-06 2.2009632e-06 3.1040669e-06 -489.86607 0 1174072 -489.86607 -489.86607 3.5713875e-08 -2.2585135e-08 6.5971513e-08 6.3755248e-08 -489.86607 0 Loop time of 21.8905 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 = -489.86604946 -489.866067509 -489.866067509 Force two-norm initial, final = 0.025875 1.34311e-10 Force max component initial, final = 0.00940042 5.23487e-11 Final line search alpha, max atom move = 1 5.23487e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.2 | 20.2 | 20.2 | 0.0 | 92.28 Neigh | 0.068647 | 0.068647 | 0.068647 | 0.0 | 0.31 Comm | 0.44141 | 0.44141 | 0.44141 | 0.0 | 2.02 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0015266 | 0.0015266 | 0.0015266 | 0.0 | 0.01 Other | | 1.178 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 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 : 1174072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174072 -489.89876 -489.89876 -71.699173 149.4833 -3.6780388 -360.90278 -489.89876 0 1174100 -489.89898 -489.89898 47.765367 9.3183658 90.960647 43.017088 -489.89898 0 1174200 -489.899 -489.899 -1.3963409 0.48900398 -0.91525106 -3.7627756 -489.899 0 1174300 -489.899 -489.899 0.074938022 -2.1466327 -0.76249613 3.1339429 -489.899 0 1174400 -489.899 -489.899 -1.0725538 -1.056401 -0.96027382 -1.2009865 -489.899 0 1174500 -489.899 -489.899 -0.0034155994 0.031392552 -0.032254485 -0.0093848654 -489.899 0 1174600 -489.899 -489.899 -0.013521969 -0.023768276 -0.0033145282 -0.013483102 -489.899 0 1174700 -489.899 -489.899 -0.00019616532 -0.00040227072 0.00024371651 -0.00042994173 -489.899 0 1174800 -489.899 -489.899 1.0450115e-07 -4.2661607e-06 4.5817348e-06 -2.0706012e-09 -489.899 0 1174821 -489.899 -489.899 -1.5350841e-06 -1.5970039e-06 -1.4167498e-06 -1.5914987e-06 -489.899 0 Loop time of 25.2928 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.898755071 -489.89900393 -489.89900393 Force two-norm initial, final = 0.323905 3.38739e-09 Force max component initial, final = 0.286378 1.26711e-09 Final line search alpha, max atom move = 1 1.26711e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.116 | 23.116 | 23.116 | 0.0 | 91.39 Neigh | 0.50977 | 0.50977 | 0.50977 | 0.0 | 2.02 Comm | 0.51697 | 0.51697 | 0.51697 | 0.0 | 2.04 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.02214 | 0.02214 | 0.02214 | 0.0 | 0.09 Other | | 1.127 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71002 ave 71002 max 71002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71002 Ave neighs/atom = 612.086 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174821 -489.96299 -489.96299 -144.71841 287.36575 -8.4457095 -713.07528 -489.96299 0 1174900 -489.9639 -489.9639 1.0814302 6.6013024 1.8685815 -5.2255932 -489.9639 0 1175000 -489.96391 -489.96391 0.38210713 -1.1612733 5.4209435 -3.1133488 -489.96391 0 1175100 -489.96391 -489.96391 0.042763646 0.40109509 -1.5416457 1.2688416 -489.96391 0 1175200 -489.96391 -489.96391 -0.21123328 -0.34071284 -0.5063514 0.2133644 -489.96391 0 1175300 -489.96391 -489.96391 -0.00061691088 0.00037829035 -0.002124702 -0.00010432101 -489.96391 0 1175400 -489.96391 -489.96391 -0.00031180554 -0.00024252782 -0.00016547983 -0.00052740898 -489.96391 0 1175500 -489.96391 -489.96391 2.7746474e-06 2.5820057e-06 3.1108466e-06 2.63109e-06 -489.96391 0 1175600 -489.96391 -489.96391 3.3276802e-08 -4.3864934e-08 1.2455893e-07 1.9136414e-08 -489.96391 0 1175615 -489.96391 -489.96391 -4.6506517e-08 -1.5243631e-09 -1.1772248e-07 -2.0272704e-08 -489.96391 0 Loop time of 27.12 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 = -489.962994089 -489.963911831 -489.963911831 Force two-norm initial, final = 0.635685 1.11831e-10 Force max component initial, final = 0.565797 9.34014e-11 Final line search alpha, max atom move = 1 9.34014e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.332 | 24.332 | 24.332 | 0.0 | 89.72 Neigh | 0.72306 | 0.72306 | 0.72306 | 0.0 | 2.67 Comm | 0.54886 | 0.54886 | 0.54886 | 0.0 | 2.02 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.08 Other | | 1.493 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71038 ave 71038 max 71038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71038 Ave neighs/atom = 612.397 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175615 -490.05761 -490.05761 -209.17111 414.31623 -7.3644193 -1034.4651 -490.05761 0 1175700 -490.05954 -490.05954 18.760282 9.5914562 32.314293 14.375098 -490.05954 0 1175800 -490.05956 -490.05956 0.89257641 -2.6374332 -2.6048188 7.9199813 -490.05956 0 1175900 -490.05957 -490.05957 -0.27964146 -0.18967251 1.7542812 -2.403533 -490.05957 0 1176000 -490.05957 -490.05957 -0.018881583 -0.012815975 -0.035227064 -0.0086017096 -490.05957 0 1176100 -490.05957 -490.05957 -0.0037224016 0.0011352619 -0.0040585121 -0.0082439545 -490.05957 0 1176200 -490.05957 -490.05957 -0.0011343964 -0.0012839068 -0.0021476659 2.8383357e-05 -490.05957 0 1176300 -490.05957 -490.05957 -2.7180578e-06 -1.2871352e-05 2.289094e-06 2.4280851e-06 -490.05957 0 1176357 -490.05957 -490.05957 5.3123937e-07 2.2505326e-07 1.1382209e-06 2.3044398e-07 -490.05957 0 Loop time of 25.6505 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.057610641 -490.059565511 -490.059565511 Force two-norm initial, final = 0.921543 9.53335e-10 Force max component initial, final = 0.820718 9.0294e-10 Final line search alpha, max atom move = 1 9.0294e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.991 | 22.991 | 22.991 | 0.0 | 89.63 Neigh | 0.9078 | 0.9078 | 0.9078 | 0.0 | 3.54 Comm | 0.50144 | 0.50144 | 0.50144 | 0.0 | 1.95 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.01 Other | | 1.248 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176357 -490.18076 -490.18076 -268.07451 522.4838 0.33177189 -1327.0391 -490.18076 0 1176400 -490.18379 -490.18379 -25.376969 46.929112 -154.38424 31.32422 -490.18379 0 1176500 -490.18402 -490.18402 -1.6862738 -1.9696816 -6.4960711 3.4069314 -490.18402 0 1176600 -490.18402 -490.18402 0.94067142 2.6171945 -0.011046183 0.21586599 -490.18402 0 1176700 -490.18402 -490.18402 0.34357038 0.87257254 1.0724766 -0.91433799 -490.18402 0 1176800 -490.18402 -490.18402 -0.11368374 -0.17563294 -0.012432202 -0.15298608 -490.18402 0 1176900 -490.18402 -490.18402 -0.031461472 -0.0058332489 -0.063663497 -0.024887669 -490.18402 0 1177000 -490.18402 -490.18402 -0.014375052 0.037874716 -0.058865906 -0.022133964 -490.18402 0 1177100 -490.18402 -490.18402 -0.0031986166 -0.0040700348 -0.0049032964 -0.00062251859 -490.18402 0 1177195 -490.18402 -490.18402 -7.4834543e-08 -3.4294407e-08 -2.3230192e-07 4.2092702e-08 -490.18402 0 Loop time of 28.8633 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.18075565 -490.184023762 -490.184023762 Force two-norm initial, final = 1.17973 3.51011e-10 Force max component initial, final = 1.05267 1.84248e-10 Final line search alpha, max atom move = 1 1.84248e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.303 | 26.303 | 26.303 | 0.0 | 91.13 Neigh | 0.85919 | 0.85919 | 0.85919 | 0.0 | 2.98 Comm | 0.56001 | 0.56001 | 0.56001 | 0.0 | 1.94 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0019636 | 0.0019636 | 0.0019636 | 0.0 | 0.01 Other | | 1.139 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177195 -490.32949 -490.32949 -322.15558 606.86297 9.4736874 -1582.8034 -490.32949 0 1177200 -490.33259 -490.33259 -97.738866 200.87733 -265.32667 -228.76725 -490.33259 0 1177300 -490.33418 -490.33418 -41.298283 -63.412758 -19.79567 -40.686421 -490.33418 0 1177400 -490.33421 -490.33421 2.2236797 -1.5668089 2.3795111 5.8583368 -490.33421 0 1177500 -490.33422 -490.33422 0.074483093 0.17336799 0.25703731 -0.20695603 -490.33422 0 1177600 -490.33422 -490.33422 0.00080983234 -0.0033856899 0.0040785507 0.0017366363 -490.33422 0 1177700 -490.33422 -490.33422 5.0416382e-08 2.4548754e-08 2.9815021e-07 -1.7144982e-07 -490.33422 0 1177758 -490.33422 -490.33422 -2.4997795e-08 -3.1126919e-08 -2.2288703e-08 -2.1577762e-08 -490.33422 0 Loop time of 19.3443 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 = -490.329487099 -490.334215026 -490.334215026 Force two-norm initial, final = 1.40268 3.49811e-11 Force max component initial, final = 1.25531 2.46759e-11 Final line search alpha, max atom move = 1 2.46759e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.362 | 17.362 | 17.362 | 0.0 | 89.75 Neigh | 0.77393 | 0.77393 | 0.77393 | 0.0 | 4.00 Comm | 0.50326 | 0.50326 | 0.50326 | 0.0 | 2.60 Output | 0.020751 | 0.020751 | 0.020751 | 0.0 | 0.11 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.01 Other | | 0.6828 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177758 -490.49966 -490.49966 -366.26881 657.1101 25.73895 -1781.6555 -490.49966 0 1177800 -490.5053 -490.5053 241.35449 363.20665 214.55807 146.29876 -490.5053 0 1177900 -490.50579 -490.50579 0.057523565 -5.2195161 0.80412518 4.5879617 -490.50579 0 1178000 -490.50579 -490.50579 1.2440809 1.8663913 0.38894588 1.4769056 -490.50579 0 1178100 -490.50579 -490.50579 0.49084453 0.69963221 0.96710488 -0.1942035 -490.50579 0 1178200 -490.50579 -490.50579 1.0342723 1.250289 1.2817601 0.57076778 -490.50579 0 1178300 -490.50579 -490.50579 0.055531359 0.051296478 0.12441027 -0.0091126712 -490.50579 0 1178400 -490.50579 -490.50579 0.02697544 0.060945598 -0.035576787 0.055557507 -490.50579 0 1178500 -490.50579 -490.50579 -8.340353e-05 -3.3108927e-05 -9.0030803e-05 -0.00012707086 -490.50579 0 1178600 -490.50579 -490.50579 -1.2447877e-07 4.8765162e-07 -5.6939794e-07 -2.9168998e-07 -490.50579 0 1178700 -490.50579 -490.50579 5.2769979e-08 8.8687163e-08 -1.7536719e-08 8.7159493e-08 -490.50579 0 1178769 -490.50579 -490.50579 -6.6028141e-09 -5.5217304e-09 -1.6334773e-08 2.0480607e-09 -490.50579 0 Loop time of 34.497 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.499659903 -490.505791259 -490.505791259 Force two-norm initial, final = 1.57253 1.63075e-11 Force max component initial, final = 1.41268 1.29495e-11 Final line search alpha, max atom move = 1 1.29495e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.606 | 31.606 | 31.606 | 0.0 | 91.62 Neigh | 0.72857 | 0.72857 | 0.72857 | 0.0 | 2.11 Comm | 0.7487 | 0.7487 | 0.7487 | 0.0 | 2.17 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0024025 | 0.0024025 | 0.0024025 | 0.0 | 0.01 Other | | 1.41 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178769 -490.68552 -490.68552 -393.68562 675.8695 53.514939 -1910.4413 -490.68552 0 1178800 -490.69188 -490.69188 59.44687 78.717098 -181.78477 281.40828 -490.69188 0 1178900 -490.69271 -490.69271 0.8478548 27.079786 -9.9858446 -14.550377 -490.69271 0 1179000 -490.69275 -490.69275 0.25918369 -11.271591 2.7765218 9.2726202 -490.69275 0 1179100 -490.69276 -490.69276 1.8349399 1.8884314 1.4686566 2.1477317 -490.69276 0 1179200 -490.69276 -490.69276 0.011490341 0.04492023 -0.063945594 0.053496388 -490.69276 0 1179300 -490.69276 -490.69276 0.00029280624 0.0042663672 -0.0031667006 -0.00022124784 -490.69276 0 1179400 -490.69276 -490.69276 1.634598e-06 1.9130181e-05 -8.0907459e-06 -6.1356415e-06 -490.69276 0 1179413 -490.69276 -490.69276 -1.2811442e-06 -2.0121412e-05 1.0629239e-05 5.6487407e-06 -490.69276 0 Loop time of 22.5712 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.685523294 -490.692755059 -490.692755059 Force two-norm initial, final = 1.67992 3.35135e-08 Force max component initial, final = 1.51439 1.59416e-08 Final line search alpha, max atom move = 1 1.59416e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.901 | 19.901 | 19.901 | 0.0 | 88.17 Neigh | 1.2464 | 1.2464 | 1.2464 | 0.0 | 5.52 Comm | 0.41129 | 0.41129 | 0.41129 | 0.0 | 1.82 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.01 Other | | 1.01 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71166 ave 71166 max 71166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71166 Ave neighs/atom = 613.5 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179413 -490.87938 -490.87938 -401.55762 655.34539 89.792496 -1949.8107 -490.87938 0 1179500 -490.88696 -490.88696 -42.283748 17.835145 -87.347613 -57.338777 -490.88696 0 1179600 -490.88715 -490.88715 1.7707987 6.3723388 0.0080208306 -1.0679635 -490.88715 0 1179700 -490.88715 -490.88715 -2.4365922 -4.036385 -1.3729431 -1.9004486 -490.88715 0 1179800 -490.88715 -490.88715 1.6020907 1.5975663 1.3590277 1.8496782 -490.88715 0 1179900 -490.88715 -490.88715 0.015826345 0.041379078 0.024471741 -0.018371785 -490.88715 0 1180000 -490.88715 -490.88715 -6.9656753e-06 -0.0036585808 -0.0011317044 0.0047693881 -490.88715 0 1180100 -490.88715 -490.88715 -0.00029000212 -7.7262515e-05 -0.00058086787 -0.00021187597 -490.88715 0 1180200 -490.88715 -490.88715 6.9513074e-08 -2.5304334e-08 5.4180839e-08 1.7966272e-07 -490.88715 0 1180222 -490.88715 -490.88715 9.524347e-09 1.0283707e-08 2.2112779e-08 -3.8234448e-09 -490.88715 0 Loop time of 28.1563 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 = -490.87937826 -490.887152167 -490.887152167 Force two-norm initial, final = 1.70824 2.86588e-11 Force max component initial, final = 1.54516 1.752e-11 Final line search alpha, max atom move = 1 1.752e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.14 | 25.14 | 25.14 | 0.0 | 89.29 Neigh | 1.0532 | 1.0532 | 1.0532 | 0.0 | 3.74 Comm | 0.65806 | 0.65806 | 0.65806 | 0.0 | 2.34 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.08 Other | | 1.282 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180222 -491.07142 -491.07142 -391.70244 581.92448 137.20636 -1894.2382 -491.07142 0 1180300 -491.07872 -491.07872 26.415739 17.350867 45.726052 16.1703 -491.07872 0 1180400 -491.07896 -491.07896 -3.5390878 -5.1797211 -6.3156501 0.8781079 -491.07896 0 1180500 -491.07896 -491.07896 -3.3677088 2.7598346 -6.6088623 -6.2540986 -491.07896 0 1180600 -491.07896 -491.07896 -0.51059349 -0.63986639 -0.46507961 -0.42683448 -491.07896 0 1180700 -491.07896 -491.07896 -0.0030075125 0.013285429 -0.014062546 -0.0082454208 -491.07896 0 1180718 -491.07896 -491.07896 -0.0067585754 -0.0024201882 -0.007140164 -0.010715374 -491.07896 0 Loop time of 18.037 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.071424262 -491.078964056 -491.078964056 Force two-norm initial, final = 1.65018 1.14018e-05 Force max component initial, final = 1.50071 8.49099e-06 Final line search alpha, max atom move = 1 8.49099e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.423 | 15.423 | 15.423 | 0.0 | 85.51 Neigh | 1.25 | 1.25 | 1.25 | 0.0 | 6.93 Comm | 0.41551 | 0.41551 | 0.41551 | 0.0 | 2.30 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.01 Other | | 0.9468 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 128 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180718 -491.25006 -491.25006 -361.99396 451.91551 198.40496 -1736.3024 -491.25006 0 1180800 -491.25645 -491.25645 18.753292 57.263679 -51.823972 50.820168 -491.25645 0 1180900 -491.25653 -491.25653 -1.0679311 -0.95860065 -0.31757861 -1.9276141 -491.25653 0 1181000 -491.25653 -491.25653 0.14619002 1.724375 1.1916779 -2.4774829 -491.25653 0 1181100 -491.25653 -491.25653 0.41119583 -1.6337856 0.84739735 2.0199757 -491.25653 0 1181200 -491.25653 -491.25653 0.0018843607 -0.0069064806 0.0043871137 0.0081724491 -491.25653 0 1181231 -491.25653 -491.25653 -0.00018116862 -0.000379684 0.00078309408 -0.00094691593 -491.25653 0 Loop time of 17.9751 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.25006446 -491.256534861 -491.256534861 Force two-norm initial, final = 1.5015 2.09538e-06 Force max component initial, final = 1.37522 7.50151e-07 Final line search alpha, max atom move = 1 7.50151e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.041 | 16.041 | 16.041 | 0.0 | 89.24 Neigh | 0.73151 | 0.73151 | 0.73151 | 0.0 | 4.07 Comm | 0.32066 | 0.32066 | 0.32066 | 0.0 | 1.78 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.01 Other | | 0.8808 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181231 -491.40289 -491.40289 -308.17119 267.60178 269.7957 -1461.911 -491.40289 0 1181300 -491.40752 -491.40752 -8.5020895 -7.5204782 -22.247149 4.2613592 -491.40752 0 1181400 -491.40759 -491.40759 -0.3420512 4.3232611 -8.484305 3.1348903 -491.40759 0 1181500 -491.40759 -491.40759 -0.36667416 -0.54879651 -1.4184543 0.8672283 -491.40759 0 1181600 -491.40759 -491.40759 0.00048136992 0.062343402 -0.012348706 -0.048550587 -491.40759 0 1181618 -491.40759 -491.40759 0.0014256162 0.01437199 -0.022392464 0.012297323 -491.40759 0 Loop time of 13.9291 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 = energy tolerance Energy initial, next-to-last, final = -491.402893971 -491.407591684 -491.407591684 Force two-norm initial, final = 1.2583 4.33138e-05 Force max component initial, final = 1.15762 1.77275e-05 Final line search alpha, max atom move = 1 1.77275e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 87.55 Neigh | 1.0095 | 1.0095 | 1.0095 | 0.0 | 7.25 Comm | 0.28517 | 0.28517 | 0.28517 | 0.0 | 2.05 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.021313 | 0.021313 | 0.021313 | 0.0 | 0.15 Other | | 0.418 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181618 -491.51836 -491.51836 -229.00343 49.402898 349.77384 -1086.187 -491.51836 0 1181700 -491.521 -491.521 -4.6899399 -8.1113465 -9.3534478 3.3949747 -491.521 0 1181800 -491.52102 -491.52102 -0.78580117 0.53236261 -6.1190736 3.2293074 -491.52102 0 1181900 -491.52102 -491.52102 1.9770079 2.9923991 3.4401728 -0.50154817 -491.52102 0 1182000 -491.52102 -491.52102 -0.0041088439 0.040149782 -0.18619962 0.13372331 -491.52102 0 1182100 -491.52102 -491.52102 0.11770314 0.14048822 0.047392162 0.16522905 -491.52102 0 1182200 -491.52102 -491.52102 0.017544053 -0.15940663 0.14826366 0.063775129 -491.52102 0 1182300 -491.52102 -491.52102 -0.044932623 -0.021848205 -0.031018856 -0.081930807 -491.52102 0 1182400 -491.52102 -491.52102 -0.0022505208 -0.0040323301 -0.00015674978 -0.0025624825 -491.52102 0 1182500 -491.52102 -491.52102 -1.1505056e-06 -3.8954497e-06 7.1758806e-07 -2.736553e-07 -491.52102 0 1182534 -491.52102 -491.52102 5.5522538e-07 5.3003151e-07 5.0577534e-07 6.2986929e-07 -491.52102 0 Loop time of 31.0481 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 = -491.518358868 -491.521024531 -491.521024531 Force two-norm initial, final = 0.951138 7.66562e-10 Force max component initial, final = 0.859937 4.98743e-10 Final line search alpha, max atom move = 1 4.98743e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.344 | 28.344 | 28.344 | 0.0 | 91.29 Neigh | 0.53123 | 0.53123 | 0.53123 | 0.0 | 1.71 Comm | 0.59588 | 0.59588 | 0.59588 | 0.0 | 1.92 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.022545 | 0.022545 | 0.022545 | 0.0 | 0.07 Other | | 1.554 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182534 -491.58808 -491.58808 -141.68339 -196.80395 425.14086 -653.38709 -491.58808 0 1182600 -491.58906 -491.58906 5.7359431 8.3790486 -0.18664529 9.0154259 -491.58906 0 1182700 -491.58909 -491.58909 -1.9638618 -4.0952893 -0.093153166 -1.7031428 -491.58909 0 1182800 -491.58909 -491.58909 0.61108583 1.0606077 1.4504505 -0.67780065 -491.58909 0 1182900 -491.58909 -491.58909 0.09688257 -0.55530347 0.79379119 0.05216 -491.58909 0 1183000 -491.58909 -491.58909 0.0031141667 0.0024608842 0.003255527 0.0036260889 -491.58909 0 1183084 -491.58909 -491.58909 0.00023213972 0.00016285715 0.00024765331 0.00028590869 -491.58909 0 Loop time of 18.9729 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 = -491.588076695 -491.589086185 -491.589086185 Force two-norm initial, final = 0.661309 3.30124e-07 Force max component initial, final = 0.517216 2.26343e-07 Final line search alpha, max atom move = 1 2.26343e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.156 | 17.156 | 17.156 | 0.0 | 90.43 Neigh | 0.58546 | 0.58546 | 0.58546 | 0.0 | 3.09 Comm | 0.35862 | 0.35862 | 0.35862 | 0.0 | 1.89 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.01 Other | | 0.8709 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183084 -491.60893 -491.60893 -42.071771 -430.91334 491.00509 -186.30707 -491.60893 0 1183100 -491.6091 -491.6091 6.3634848 -3.8220488 8.3780414 14.534462 -491.6091 0 1183200 -491.60911 -491.60911 1.5966013 4.3267845 0.88520893 -0.42218954 -491.60911 0 1183300 -491.60911 -491.60911 -0.13837195 -0.21223171 -0.10635672 -0.096527416 -491.60911 0 1183400 -491.60911 -491.60911 -0.0038092254 -0.0062313298 -0.002733665 -0.0024626814 -491.60911 0 1183500 -491.60911 -491.60911 9.688954e-07 2.0225347e-05 -1.8055481e-05 7.3682006e-07 -491.60911 0 1183588 -491.60911 -491.60911 -1.3401869e-07 -8.6411884e-08 -1.1986079e-07 -1.9578339e-07 -491.60911 0 Loop time of 17.0488 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 = -491.608933234 -491.609114888 -491.609114888 Force two-norm initial, final = 0.541259 2.03459e-10 Force max component initial, final = 0.388644 1.54971e-10 Final line search alpha, max atom move = 1 1.54971e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.679 | 15.679 | 15.679 | 0.0 | 91.96 Neigh | 0.2133 | 0.2133 | 0.2133 | 0.0 | 1.25 Comm | 0.46051 | 0.46051 | 0.46051 | 0.0 | 2.70 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.01 Other | | 0.695 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 1183588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183588 -491.58401 -491.58401 48.650755 -638.79977 538.35846 246.39357 -491.58401 0 1183600 -491.58426 -491.58426 14.816144 0.14590349 29.43745 14.865077 -491.58426 0 1183700 -491.58429 -491.58429 0.9752909 -1.1720645 3.2010719 0.89686529 -491.58429 0 1183800 -491.58429 -491.58429 0.30043899 0.84312172 1.161832 -1.1036367 -491.58429 0 1183900 -491.58429 -491.58429 0.14376766 0.11842115 0.08727586 0.22560598 -491.58429 0 1184000 -491.58429 -491.58429 -0.025225643 -0.014473253 -0.0024496179 -0.058754058 -491.58429 0 1184100 -491.58429 -491.58429 -2.611927e-06 1.8193438e-05 3.7435322e-05 -6.3464541e-05 -491.58429 0 1184200 -491.58429 -491.58429 1.3762193e-08 1.6162668e-08 1.0344702e-08 1.4779209e-08 -491.58429 0 1184208 -491.58429 -491.58429 -7.0249125e-09 1.0767644e-08 -2.5881997e-08 -5.9603849e-09 -491.58429 0 Loop time of 20.9215 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 = -491.584009522 -491.584291558 -491.584291558 Force two-norm initial, final = 0.693442 4.98539e-11 Force max component initial, final = 0.505615 2.04817e-11 Final line search alpha, max atom move = 1 2.04817e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.59 | 19.59 | 19.59 | 0.0 | 93.64 Neigh | 0.23478 | 0.23478 | 0.23478 | 0.0 | 1.12 Comm | 0.32594 | 0.32594 | 0.32594 | 0.0 | 1.56 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.01 Other | | 0.7684 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 1184208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184208 -491.52169 -491.52169 128.8399 -789.56469 558.98254 617.10183 -491.52169 0 1184300 -491.52268 -491.52268 -7.8789484 -0.19646883 -15.292026 -8.1483501 -491.52268 0 1184400 -491.52268 -491.52268 -0.35047034 -1.1363539 0.00097660433 0.083966232 -491.52268 0 1184500 -491.52268 -491.52268 0.029080848 0.10987807 0.010160521 -0.032796048 -491.52268 0 1184600 -491.52268 -491.52268 -9.1102889e-05 0.00076023962 -0.0047166912 0.0036831429 -491.52268 0 1184700 -491.52268 -491.52268 -5.7737852e-07 -1.2785957e-05 1.3554779e-05 -2.5009572e-06 -491.52268 0 1184800 -491.52268 -491.52268 2.8963595e-08 2.8027784e-08 -4.1610971e-07 4.7497271e-07 -491.52268 0 1184881 -491.52268 -491.52268 9.883767e-08 1.1523437e-07 1.1323741e-07 6.8041231e-08 -491.52268 0 Loop time of 22.8193 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.521687423 -491.52267899 -491.52267899 Force two-norm initial, final = 0.923797 1.4022e-10 Force max component initial, final = 0.624964 9.12478e-11 Final line search alpha, max atom move = 1 9.12478e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.83 | 20.83 | 20.83 | 0.0 | 91.28 Neigh | 0.41149 | 0.41149 | 0.41149 | 0.0 | 1.80 Comm | 0.50858 | 0.50858 | 0.50858 | 0.0 | 2.23 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0015976 | 0.0015976 | 0.0015976 | 0.0 | 0.01 Other | | 1.068 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 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 : 1184881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184881 -491.43355 -491.43355 180.12703 -880.95604 550.89739 870.43974 -491.43355 0 1184900 -491.43516 -491.43516 29.2696 77.828578 19.827 -9.8467775 -491.43516 0 1185000 -491.43534 -491.43534 -15.575131 -15.841132 -17.572607 -13.311653 -491.43534 0 1185100 -491.43535 -491.43535 0.61570676 0.84950709 1.0839576 -0.086344417 -491.43535 0 1185200 -491.43535 -491.43535 -0.37800897 -0.23209506 -0.26265291 -0.63927892 -491.43535 0 1185300 -491.43535 -491.43535 0.0041640407 0.028573509 -0.012698891 -0.0033824956 -491.43535 0 1185400 -491.43535 -491.43535 0.00045547412 -0.0017322774 0.0027073588 0.00039134097 -491.43535 0 1185500 -491.43535 -491.43535 1.7645352e-06 1.4769368e-06 1.7815735e-06 2.0350952e-06 -491.43535 0 1185560 -491.43535 -491.43535 5.6297099e-07 -2.6967167e-06 3.7231266e-06 6.6250304e-07 -491.43535 0 Loop time of 23.3883 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 = -491.433551255 -491.43534713 -491.43534713 Force two-norm initial, final = 1.09888 3.73553e-09 Force max component initial, final = 0.697354 2.94681e-09 Final line search alpha, max atom move = 1 2.94681e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.946 | 20.946 | 20.946 | 0.0 | 89.56 Neigh | 0.82805 | 0.82805 | 0.82805 | 0.0 | 3.54 Comm | 0.57802 | 0.57802 | 0.57802 | 0.0 | 2.47 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.01 Other | | 1.034 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185560 -491.33193 -491.33193 211.99554 -898.44072 518.48564 1015.9417 -491.33193 0 1185600 -491.33412 -491.33412 -2.7520067 -3.6787174 57.405337 -61.98264 -491.33412 0 1185700 -491.33425 -491.33425 -2.920608 -8.5774379 -1.3932106 1.2088244 -491.33425 0 1185800 -491.33425 -491.33425 -0.25408766 0.77064238 -2.2300302 0.69712481 -491.33425 0 1185900 -491.33425 -491.33425 -0.018449812 -0.036662835 0.0050542761 -0.023740878 -491.33425 0 1185967 -491.33425 -491.33425 -0.00016274359 -0.0028571545 0.0013759204 0.00099300325 -491.33425 0 Loop time of 14.316 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.331930179 -491.334249155 -491.334249155 Force two-norm initial, final = 1.18184 7.94636e-06 Force max component initial, final = 0.804291 2.26298e-06 Final line search alpha, max atom move = 1 2.26298e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.701 | 12.701 | 12.701 | 0.0 | 88.72 Neigh | 0.64533 | 0.64533 | 0.64533 | 0.0 | 4.51 Comm | 0.18974 | 0.18974 | 0.18974 | 0.0 | 1.33 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.01 Other | | 0.7785 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185967 -491.22822 -491.22822 222.14403 -852.30573 466.89369 1051.8441 -491.22822 0 1186000 -491.23049 -491.23049 41.052749 90.08978 53.731847 -20.663379 -491.23049 0 1186100 -491.2306 -491.2306 0.33074613 -0.0080767849 -0.31317045 1.3134856 -491.2306 0 1186200 -491.23061 -491.23061 0.88128221 0.73055397 0.2022549 1.7110377 -491.23061 0 1186300 -491.23061 -491.23061 0.90814519 0.82263327 0.92282131 0.978981 -491.23061 0 1186400 -491.23061 -491.23061 0.0084277733 -0.00090703564 -0.0019369906 0.028127346 -491.23061 0 1186500 -491.23061 -491.23061 0.0021446856 0.0010008502 0.0014522289 0.0039809776 -491.23061 0 1186600 -491.23061 -491.23061 0.00068347857 -0.0002459826 0.00073020782 0.0015662105 -491.23061 0 1186700 -491.23061 -491.23061 1.696221e-06 1.4989241e-06 2.7278496e-06 8.6188933e-07 -491.23061 0 1186800 -491.23061 -491.23061 5.6808477e-08 1.1052708e-07 1.0727445e-08 4.9170901e-08 -491.23061 0 1186862 -491.23061 -491.23061 -9.9014132e-10 7.2362785e-09 -3.0478523e-09 -7.1588502e-09 -491.23061 0 Loop time of 30.4378 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.228217001 -491.230605594 -491.230605594 Force two-norm initial, final = 1.16839 9.64417e-12 Force max component initial, final = 0.832819 5.732e-12 Final line search alpha, max atom move = 1 5.732e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.844 | 27.844 | 27.844 | 0.0 | 91.48 Neigh | 0.55702 | 0.55702 | 0.55702 | 0.0 | 1.83 Comm | 0.59437 | 0.59437 | 0.59437 | 0.0 | 1.95 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.018446 | 0.018446 | 0.018446 | 0.0 | 0.06 Other | | 1.423 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186862 -491.13187 -491.13187 212.80673 -754.73425 400.11321 993.04122 -491.13187 0 1186900 -491.1338 -491.1338 -66.099801 -104.30221 -51.489277 -42.507912 -491.1338 0 1187000 -491.13393 -491.13393 -0.27556338 -0.9008867 -0.76441948 0.83861603 -491.13393 0 1187100 -491.13393 -491.13393 -1.9312422 -3.0903645 -0.071007209 -2.6323549 -491.13393 0 1187200 -491.13393 -491.13393 -1.0678114 -0.97782278 -0.68456381 -1.5410476 -491.13393 0 1187300 -491.13393 -491.13393 -0.0040280583 0.0078387352 -0.02965311 0.0097301996 -491.13393 0 1187400 -491.13393 -491.13393 -0.00042212177 -0.0012897663 -0.0011278022 0.0011512033 -491.13393 0 1187500 -491.13393 -491.13393 -0.00020639202 -0.00027512073 -0.00040170946 5.7654138e-05 -491.13393 0 1187568 -491.13393 -491.13393 -1.0609018e-05 -1.0102315e-05 -9.6570499e-06 -1.2067689e-05 -491.13393 0 Loop time of 23.9569 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.131874553 -491.133934496 -491.133934496 Force two-norm initial, final = 1.07011 1.61572e-08 Force max component initial, final = 0.786365 9.55507e-09 Final line search alpha, max atom move = 1 9.55507e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.944 | 21.944 | 21.944 | 0.0 | 91.60 Neigh | 0.38927 | 0.38927 | 0.38927 | 0.0 | 1.62 Comm | 0.49208 | 0.49208 | 0.49208 | 0.0 | 2.05 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.01 Other | | 1.13 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187568 -491.05029 -491.05029 175.64386 -626.71037 313.88042 839.76154 -491.05029 0 1187600 -491.05165 -491.05165 -7.3048325 3.0700666 -21.49831 -3.4862543 -491.05165 0 1187700 -491.05176 -491.05176 1.1317569 -0.067178349 0.3434994 3.1189497 -491.05176 0 1187800 -491.05176 -491.05176 -0.015249474 0.038526823 -0.076840854 -0.0074343927 -491.05176 0 1187900 -491.05176 -491.05176 -0.089626938 -0.079646618 -0.077545521 -0.11168867 -491.05176 0 1188000 -491.05176 -491.05176 0.011021552 0.0099838114 0.0078415324 0.015239312 -491.05176 0 1188100 -491.05176 -491.05176 -1.0509724e-06 -1.2464593e-06 -2.1821239e-06 2.7566597e-07 -491.05176 0 1188192 -491.05176 -491.05176 4.1000578e-08 3.8163603e-08 4.0791622e-08 4.404651e-08 -491.05176 0 Loop time of 21.2827 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 = -491.050290215 -491.051760202 -491.051760202 Force two-norm initial, final = 0.894588 5.93049e-11 Force max component initial, final = 0.665073 3.48808e-11 Final line search alpha, max atom move = 1 3.48808e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.019 | 19.019 | 19.019 | 0.0 | 89.37 Neigh | 0.63388 | 0.63388 | 0.63388 | 0.0 | 2.98 Comm | 0.36974 | 0.36974 | 0.36974 | 0.0 | 1.74 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.10 Other | | 1.237 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188192 -490.98874 -490.98874 135.4428 -461.24209 229.48194 638.08853 -490.98874 0 1188200 -490.98939 -490.98939 -13.689568 -116.08861 38.344079 36.675823 -490.98939 0 1188300 -490.98958 -490.98958 0.018439433 -0.52090608 -0.46911475 1.0453391 -490.98958 0 1188400 -490.98958 -490.98958 2.5344454 4.2004093 1.5565233 1.8464035 -490.98958 0 1188500 -490.98958 -490.98958 0.11823769 0.1996043 0.13630786 0.018800894 -490.98958 0 1188584 -490.98958 -490.98958 0.021683084 -0.016581872 0.087195124 -0.0055639984 -490.98958 0 Loop time of 13.5365 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.988738586 -490.989579103 -490.989579103 Force two-norm initial, final = 0.671198 8.51927e-05 Force max component initial, final = 0.505408 6.90644e-05 Final line search alpha, max atom move = 1 6.90644e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.378 | 12.378 | 12.378 | 0.0 | 91.44 Neigh | 0.44573 | 0.44573 | 0.44573 | 0.0 | 3.29 Comm | 0.16884 | 0.16884 | 0.16884 | 0.0 | 1.25 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.01 Other | | 0.5425 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 1188584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188584 -490.95076 -490.95076 84.114969 -280.52007 138.45815 394.40682 -490.95076 0 1188600 -490.95103 -490.95103 -26.535084 74.840482 -30.188584 -124.25715 -490.95103 0 1188700 -490.95108 -490.95108 1.3161777 -2.2044531 1.5586055 4.5943806 -490.95108 0 1188800 -490.95108 -490.95108 0.78643384 1.3739851 -1.1486118 2.1339282 -490.95108 0 1188900 -490.95108 -490.95108 0.3622214 0.098305198 0.92809528 0.06026373 -490.95108 0 1189000 -490.95108 -490.95108 0.036172881 0.069640036 0.021798316 0.017080292 -490.95108 0 1189089 -490.95108 -490.95108 -0.0005209639 0.0036395121 -0.0017274037 -0.0034750002 -490.95108 0 Loop time of 17.12 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.950756551 -490.951083341 -490.951083341 Force two-norm initial, final = 0.412449 6.46757e-06 Force max component initial, final = 0.312423 2.88339e-06 Final line search alpha, max atom move = 1 2.88339e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.942 | 15.942 | 15.942 | 0.0 | 93.12 Neigh | 0.29802 | 0.29802 | 0.29802 | 0.0 | 1.74 Comm | 0.2164 | 0.2164 | 0.2164 | 0.0 | 1.26 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.01 Other | | 0.6627 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 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 : 1189089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189089 -490.93833 -490.93833 28.289601 -88.583667 43.453705 129.99877 -490.93833 0 1189100 -490.93837 -490.93837 -14.61327 14.630382 -38.516818 -19.953374 -490.93837 0 1189200 -490.93838 -490.93838 1.8773173 0.35002522 1.7825455 3.4993812 -490.93838 0 1189300 -490.93838 -490.93838 1.0017656 2.6885601 -0.010310592 0.32704736 -490.93838 0 1189400 -490.93838 -490.93838 0.27374111 0.13943974 0.55704375 0.12473983 -490.93838 0 1189500 -490.93838 -490.93838 0.4271421 0.0071600679 0.0044672658 1.269799 -490.93838 0 1189600 -490.93838 -490.93838 0.060972676 0.03925985 0.046835708 0.096822469 -490.93838 0 1189700 -490.93838 -490.93838 0.00019573345 0.00039257385 0.00053187393 -0.00033724744 -490.93838 0 1189800 -490.93838 -490.93838 8.3178807e-07 9.2314097e-07 7.1408294e-07 8.5814031e-07 -490.93838 0 1189900 -490.93838 -490.93838 -8.0071096e-09 -1.156606e-08 -9.152522e-09 -3.3027466e-09 -490.93838 0 1189909 -490.93838 -490.93838 4.8832386e-09 4.1191237e-08 6.6870165e-09 -3.3228538e-08 -490.93838 0 Loop time of 27.2574 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.938331805 -490.938377362 -490.938377362 Force two-norm initial, final = 0.135154 4.43569e-11 Force max component initial, final = 0.102982 3.26322e-11 Final line search alpha, max atom move = 1 3.26322e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.074 | 25.074 | 25.074 | 0.0 | 91.99 Neigh | 0.072492 | 0.072492 | 0.072492 | 0.0 | 0.27 Comm | 0.6249 | 0.6249 | 0.6249 | 0.0 | 2.29 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.02232 | 0.02232 | 0.02232 | 0.0 | 0.08 Other | | 1.463 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189909 -490.95209 -490.95209 -28.645024 101.50561 -49.999736 -137.44095 -490.95209 0 1190000 -490.95214 -490.95214 1.9166727 0.17722786 2.9869818 2.5858086 -490.95214 0 1190100 -490.95214 -490.95214 0.015054635 -0.028604933 0.31934162 -0.24557278 -490.95214 0 1190200 -490.95214 -490.95214 -0.016006699 -0.032933425 -0.0084758461 -0.0066108264 -490.95214 0 1190300 -490.95214 -490.95214 -3.3203438e-07 -1.1867791e-05 6.3487638e-06 4.5229241e-06 -490.95214 0 1190400 -490.95214 -490.95214 -1.1131523e-07 -1.6659273e-07 1.1511454e-07 -2.8246749e-07 -490.95214 0 1190500 -490.95214 -490.95214 -6.7544638e-09 5.4992073e-09 -8.0609802e-10 -2.4956501e-08 -490.95214 0 1190554 -490.95214 -490.95214 1.5259048e-09 7.6314188e-10 1.8647538e-09 1.9498189e-09 -490.95214 0 Loop time of 22.0659 on 1 procs for 645 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 = -490.952090896 -490.952141752 -490.952141752 Force two-norm initial, final = 0.14707 3.02795e-12 Force max component initial, final = 0.108879 1.54465e-12 Final line search alpha, max atom move = 1 1.54465e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.382 | 20.382 | 20.382 | 0.0 | 92.37 Neigh | 0.18947 | 0.18947 | 0.18947 | 0.0 | 0.86 Comm | 0.34781 | 0.34781 | 0.34781 | 0.0 | 1.58 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.01 Other | | 1.145 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 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 : 1190554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190554 -490.99132 -490.99132 -80.527728 288.98778 -136.86549 -393.70548 -490.99132 0 1190600 -490.99164 -490.99164 47.763546 57.446395 53.633266 32.210977 -490.99164 0 1190700 -490.99166 -490.99166 -3.4996851 -6.9929049 -3.0752257 -0.43092452 -490.99166 0 1190800 -490.99166 -490.99166 -0.26307576 -0.34849475 -0.11596422 -0.32476831 -490.99166 0 1190900 -490.99166 -490.99166 -0.100642 -0.15776014 0.0061342693 -0.15030013 -490.99166 0 1191000 -490.99166 -490.99166 0.014676668 0.014662336 0.017033317 0.01233435 -490.99166 0 1191100 -490.99166 -490.99166 -0.0093547683 -0.0073509248 -0.011292664 -0.0094207158 -490.99166 0 1191200 -490.99166 -490.99166 4.2202946e-05 6.3832105e-05 5.3189189e-06 5.7457814e-05 -490.99166 0 1191300 -490.99166 -490.99166 5.019305e-06 8.9665491e-06 8.5776343e-06 -2.4862684e-06 -490.99166 0 1191400 -490.99166 -490.99166 7.7938899e-09 9.8619902e-09 -1.4156135e-08 2.7675815e-08 -490.99166 0 1191500 -490.99166 -490.99166 3.9725827e-09 1.35867e-09 3.986194e-09 6.5728841e-09 -490.99166 0 1191506 -490.99166 -490.99166 3.934431e-10 2.3213306e-09 3.1883154e-09 -4.3293167e-09 -490.99166 0 Loop time of 34.0625 on 1 procs for 952 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.99132479 -490.99166218 -490.99166218 Force two-norm initial, final = 0.415635 5.86176e-12 Force max component initial, final = 0.311884 3.42972e-12 Final line search alpha, max atom move = 1 3.42972e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.166 | 31.166 | 31.166 | 0.0 | 91.50 Neigh | 0.54006 | 0.54006 | 0.54006 | 0.0 | 1.59 Comm | 0.72529 | 0.72529 | 0.72529 | 0.0 | 2.13 Output | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.00 Modify | 0.0023315 | 0.0023315 | 0.0023315 | 0.0 | 0.01 Other | | 1.628 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 1191506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191506 -491.05391 -491.05391 -130.39399 464.91951 -226.22136 -629.88012 -491.05391 0 1191600 -491.05475 -491.05475 -3.0020076 -3.5384799 -4.7215068 -0.74603622 -491.05475 0 1191700 -491.05476 -491.05476 -1.4553794 -2.2468335 -1.6663827 -0.45292213 -491.05476 0 1191800 -491.05476 -491.05476 -1.026799 -1.8991631 -0.7082443 -0.47298957 -491.05476 0 1191900 -491.05476 -491.05476 0.62419631 0.25145913 0.7267906 0.89433919 -491.05476 0 1192000 -491.05476 -491.05476 0.00079897658 0.0061240523 -0.0019702455 -0.0017568771 -491.05476 0 1192100 -491.05476 -491.05476 -1.6895872e-06 -6.9386612e-05 0.00015263671 -8.8318857e-05 -491.05476 0 1192200 -491.05476 -491.05476 -1.1570166e-06 -5.0719173e-07 -1.5915741e-06 -1.3722839e-06 -491.05476 0 1192300 -491.05476 -491.05476 2.9665352e-08 9.5189125e-09 4.7114326e-08 3.2362817e-08 -491.05476 0 1192356 -491.05476 -491.05476 4.7292731e-10 1.1978405e-09 1.4310251e-09 -1.2100836e-09 -491.05476 0 Loop time of 29.39 on 1 procs for 850 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 = -491.05390936 -491.054756856 -491.054756856 Force two-norm initial, final = 0.666774 3.33742e-12 Force max component initial, final = 0.498949 1.13356e-12 Final line search alpha, max atom move = 1 1.13356e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.635 | 26.635 | 26.635 | 0.0 | 90.63 Neigh | 0.60462 | 0.60462 | 0.60462 | 0.0 | 2.06 Comm | 0.67671 | 0.67671 | 0.67671 | 0.0 | 2.30 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.038615 | 0.038615 | 0.038615 | 0.0 | 0.13 Other | | 1.434 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192356 -491.13619 -491.13619 -171.99956 614.26117 -307.44847 -822.81139 -491.13619 0 1192400 -491.13758 -491.13758 -0.40896532 10.491989 -17.35514 5.6362548 -491.13758 0 1192500 -491.13765 -491.13765 -19.500467 -19.091997 -5.4810854 -33.928319 -491.13765 0 1192600 -491.13765 -491.13765 -0.15937995 0.62071577 -0.22175257 -0.87710304 -491.13765 0 1192700 -491.13765 -491.13765 0.38304905 -0.1712406 -0.097122208 1.41751 -491.13765 0 1192800 -491.13765 -491.13765 0.17473238 0.087283111 0.21069774 0.22621629 -491.13765 0 1192844 -491.13765 -491.13765 -0.0025539779 -0.0013620027 -0.0048663131 -0.001433618 -491.13765 0 Loop time of 16.769 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.136189395 -491.137648882 -491.137648882 Force two-norm initial, final = 0.876446 4.53606e-06 Force max component initial, final = 0.651722 3.85448e-06 Final line search alpha, max atom move = 1 3.85448e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.227 | 15.227 | 15.227 | 0.0 | 90.81 Neigh | 0.50205 | 0.50205 | 0.50205 | 0.0 | 2.99 Comm | 0.27042 | 0.27042 | 0.27042 | 0.0 | 1.61 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.021521 | 0.021521 | 0.021521 | 0.0 | 0.13 Other | | 0.7474 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 54 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 : 1192844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192844 -491.23272 -491.23272 -199.24743 741.10667 -383.38808 -955.46088 -491.23272 0 1192900 -491.23466 -491.23466 -95.543107 -105.19794 -114.88187 -66.549508 -491.23466 0 1193000 -491.23473 -491.23473 1.6727162 4.5363273 5.3633623 -4.8815411 -491.23473 0 1193100 -491.23473 -491.23473 -1.0229915 -2.2803855 0.69638378 -1.4849729 -491.23473 0 1193200 -491.23473 -491.23473 -0.021981257 0.069157557 -0.19687027 0.061768939 -491.23473 0 1193300 -491.23473 -491.23473 0.0055784719 0.0095806745 0.02638586 -0.019231119 -491.23473 0 1193400 -491.23473 -491.23473 1.5337716e-06 6.0665034e-05 -0.0004338115 0.00037774778 -491.23473 0 1193500 -491.23473 -491.23473 -9.6272053e-05 3.0819079e-05 -0.00010957536 -0.00021005988 -491.23473 0 1193600 -491.23473 -491.23473 1.0299614e-07 1.2494958e-07 9.5853523e-08 8.8185301e-08 -491.23473 0 1193700 -491.23473 -491.23473 -2.5127113e-09 3.7159996e-09 -1.4899683e-08 3.6455495e-09 -491.23473 0 1193758 -491.23473 -491.23473 2.3082175e-10 -1.2251259e-08 -6.5200408e-09 1.9463765e-08 -491.23473 0 Loop time of 30.9164 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.232722128 -491.234732066 -491.234732066 Force two-norm initial, final = 1.03615 1.96073e-11 Force max component initial, final = 0.756705 1.54166e-11 Final line search alpha, max atom move = 1 1.54166e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.9 | 27.9 | 27.9 | 0.0 | 90.24 Neigh | 0.68591 | 0.68591 | 0.68591 | 0.0 | 2.22 Comm | 0.75222 | 0.75222 | 0.75222 | 0.0 | 2.43 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.018516 | 0.018516 | 0.018516 | 0.0 | 0.06 Other | | 1.56 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193758 -491.3361 -491.3361 -212.38926 820.9228 -447.9488 -1010.1418 -491.3361 0 1193800 -491.33828 -491.33828 23.838132 133.18135 -52.774503 -8.8924499 -491.33828 0 1193900 -491.33841 -491.33841 -0.15620145 -0.6753266 0.048016709 0.15870553 -491.33841 0 1194000 -491.33841 -491.33841 0.098103094 0.56046762 -0.10441408 -0.16174426 -491.33841 0 1194100 -491.33841 -491.33841 -0.57055941 -0.31812316 -0.13481177 -1.2587433 -491.33841 0 1194200 -491.33841 -491.33841 -0.019329661 0.019106053 -0.023646288 -0.053448749 -491.33841 0 1194300 -491.33841 -491.33841 -0.00030033526 -0.00040032574 -0.0002507235 -0.00024995653 -491.33841 0 1194400 -491.33841 -491.33841 -1.8034474e-05 -0.00014152877 -9.2810429e-06 9.6706388e-05 -491.33841 0 1194500 -491.33841 -491.33841 -9.3663525e-08 -1.4736416e-07 -5.4721912e-08 -7.8904506e-08 -491.33841 0 1194555 -491.33841 -491.33841 -3.3816336e-08 -2.7880632e-08 -3.8988522e-08 -3.4579855e-08 -491.33841 0 Loop time of 27.1753 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.336097064 -491.338410477 -491.338410477 Force two-norm initial, final = 1.12301 4.80402e-11 Force max component initial, final = 0.79991 3.08758e-11 Final line search alpha, max atom move = 1 3.08758e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.603 | 24.603 | 24.603 | 0.0 | 90.53 Neigh | 0.6606 | 0.6606 | 0.6606 | 0.0 | 2.43 Comm | 0.48052 | 0.48052 | 0.48052 | 0.0 | 1.77 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.042735 | 0.042735 | 0.042735 | 0.0 | 0.16 Other | | 1.388 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194555 -491.43682 -491.43682 -207.66581 856.32264 -502.10832 -977.21176 -491.43682 0 1194600 -491.43887 -491.43887 18.933931 53.826974 -162.72073 165.69555 -491.43887 0 1194700 -491.43904 -491.43904 -13.69848 -6.23044 -42.101471 7.2364724 -491.43904 0 1194800 -491.43905 -491.43905 -0.0069181991 -1.6397984 2.0052353 -0.3861915 -491.43905 0 1194900 -491.43905 -491.43905 -0.83434393 -0.8003952 -1.4952014 -0.20743516 -491.43905 0 1195000 -491.43905 -491.43905 0.0070498643 -0.01043569 0.023578051 0.0080072321 -491.43905 0 1195069 -491.43905 -491.43905 0.00017192888 0.00062665662 -0.00046834157 0.00035747161 -491.43905 0 Loop time of 18.1814 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.436817531 -491.439052358 -491.439052358 Force two-norm initial, final = 1.13363 1.4188e-06 Force max component initial, final = 0.773731 4.95939e-07 Final line search alpha, max atom move = 1 4.95939e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.852 | 15.852 | 15.852 | 0.0 | 87.19 Neigh | 1.0805 | 1.0805 | 1.0805 | 0.0 | 5.94 Comm | 0.32002 | 0.32002 | 0.32002 | 0.0 | 1.76 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.01 Other | | 0.9271 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195069 -491.52367 -491.52367 -173.95528 844.77862 -533.18552 -833.45895 -491.52367 0 1195100 -491.52526 -491.52526 50.603283 110.90271 23.833504 17.07363 -491.52526 0 1195200 -491.52537 -491.52537 -1.039833 1.348937 7.066811 -11.535247 -491.52537 0 1195300 -491.52537 -491.52537 -3.5949533 -6.5955849 -1.6619118 -2.527363 -491.52537 0 1195400 -491.52538 -491.52538 -2.020968 -2.2736357 -2.6282357 -1.1610327 -491.52538 0 1195500 -491.52538 -491.52538 0.53634978 -0.6096022 -0.19832311 2.4169747 -491.52538 0 1195600 -491.52538 -491.52538 0.004747681 0.010543735 -0.0048053878 0.0085046962 -491.52538 0 1195700 -491.52538 -491.52538 -0.0012014833 -0.0010385686 -0.0009733846 -0.0015924966 -491.52538 0 1195768 -491.52538 -491.52538 2.7669839e-05 -4.9727921e-06 -5.1332725e-05 0.00013931504 -491.52538 0 Loop time of 24.0093 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.523666556 -491.525377862 -491.525377862 Force two-norm initial, final = 1.05442 1.19185e-07 Force max component initial, final = 0.668788 1.10305e-07 Final line search alpha, max atom move = 1 1.10305e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.687 | 21.687 | 21.687 | 0.0 | 90.33 Neigh | 0.71162 | 0.71162 | 0.71162 | 0.0 | 2.96 Comm | 0.45401 | 0.45401 | 0.45401 | 0.0 | 1.89 Output | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.09 Modify | 0.0016384 | 0.0016384 | 0.0016384 | 0.0 | 0.01 Other | | 1.135 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195768 -491.5845 -491.5845 -119.81917 765.87999 -541.39397 -583.94354 -491.5845 0 1195800 -491.58536 -491.58536 -2.3932008 30.088995 -3.6802152 -33.588382 -491.58536 0 1195900 -491.58543 -491.58543 0.59697697 5.6102053 -2.3620865 -1.4571878 -491.58543 0 1196000 -491.58543 -491.58543 -2.8287134 -3.3020316 -2.0381373 -3.1459713 -491.58543 0 1196100 -491.58543 -491.58543 0.26411215 0.61486713 0.27617445 -0.098705131 -491.58543 0 1196166 -491.58543 -491.58543 0.0015978862 0.012518792 -0.0019873444 -0.0057377888 -491.58543 0 Loop time of 13.862 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.584502198 -491.585429033 -491.585429033 Force two-norm initial, final = 0.889033 3.16429e-05 Force max component initial, final = 0.606263 9.90585e-06 Final line search alpha, max atom move = 1 9.90585e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.578 | 12.578 | 12.578 | 0.0 | 90.74 Neigh | 0.51882 | 0.51882 | 0.51882 | 0.0 | 3.74 Comm | 0.2897 | 0.2897 | 0.2897 | 0.0 | 2.09 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.021381 | 0.021381 | 0.021381 | 0.0 | 0.15 Other | | 0.4536 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196166 -491.608 -491.608 -46.548141 620.98902 -533.23198 -227.40146 -491.608 0 1196200 -491.60825 -491.60825 6.2489797 1.2305565 8.2433756 9.2730071 -491.60825 0 1196300 -491.60826 -491.60826 -0.66245196 -0.52349401 -0.81427737 -0.64958449 -491.60826 0 1196400 -491.60826 -491.60826 -0.85945114 -0.60333028 -0.46521394 -1.5098092 -491.60826 0 1196500 -491.60826 -491.60826 0.0022254458 0.0060569095 -0.024610581 0.025230009 -491.60826 0 1196600 -491.60826 -491.60826 2.5502361e-06 1.2407083e-06 2.9667458e-06 3.4432541e-06 -491.60826 0 1196700 -491.60826 -491.60826 4.1755038e-08 4.1113771e-08 1.6919425e-08 6.7231918e-08 -491.60826 0 1196783 -491.60826 -491.60826 7.6638456e-09 5.6081436e-09 6.7923105e-09 1.0591083e-08 -491.60826 0 Loop time of 20.7581 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.607999525 -491.608256671 -491.608256671 Force two-norm initial, final = 0.675928 1.12877e-11 Force max component initial, final = 0.491534 8.38351e-12 Final line search alpha, max atom move = 1 8.38351e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.875 | 18.875 | 18.875 | 0.0 | 90.93 Neigh | 0.39963 | 0.39963 | 0.39963 | 0.0 | 1.93 Comm | 0.44497 | 0.44497 | 0.44497 | 0.0 | 2.14 Output | 0.020667 | 0.020667 | 0.020667 | 0.0 | 0.10 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.01 Other | | 1.016 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 1196783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196783 -491.5858 -491.5858 46.930014 420.46094 -491.09898 211.42808 -491.5858 0 1196800 -491.58598 -491.58598 -46.978935 -29.720894 -12.333778 -98.882134 -491.58598 0 1196900 -491.586 -491.586 -3.8541316 -9.26618 -3.3984271 1.1022123 -491.586 0 1197000 -491.586 -491.586 -0.97612017 1.2334007 0.28556487 -4.447326 -491.586 0 1197100 -491.586 -491.586 0.64469698 0.70042351 0.96973014 0.26393728 -491.586 0 1197200 -491.586 -491.586 -0.08500225 0.15926014 -0.1084704 -0.30579649 -491.586 0 1197300 -491.586 -491.586 -0.011020589 -0.19380583 0.1351438 0.025600268 -491.586 0 1197400 -491.586 -491.586 0.0053186482 0.056693729 0.0022839609 -0.043021745 -491.586 0 1197500 -491.586 -491.586 8.041985e-05 0.0006253012 -0.0005573783 0.00017333666 -491.586 0 1197600 -491.586 -491.586 1.8896401e-06 3.6226889e-06 4.3743609e-06 -2.3281296e-06 -491.586 0 1197700 -491.586 -491.586 9.4085153e-10 -9.2398721e-09 -2.1055819e-09 1.4168009e-08 -491.586 0 1197748 -491.586 -491.586 -3.5286772e-09 -3.3412748e-09 -1.2853613e-09 -5.9593956e-09 -491.586 0 Loop time of 32.1047 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 = -491.585798159 -491.585998211 -491.585998211 Force two-norm initial, final = 0.542668 7.2267e-12 Force max component initial, final = 0.388711 4.71681e-12 Final line search alpha, max atom move = 1 4.71681e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.73 | 29.73 | 29.73 | 0.0 | 92.60 Neigh | 0.19699 | 0.19699 | 0.19699 | 0.0 | 0.61 Comm | 0.56937 | 0.56937 | 0.56937 | 0.0 | 1.77 Output | 0.020909 | 0.020909 | 0.020909 | 0.0 | 0.07 Modify | 0.0022607 | 0.0022607 | 0.0022607 | 0.0 | 0.01 Other | | 1.585 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 1197748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197748 -491.51467 -491.51467 145.20472 184.20619 -436.75935 688.16732 -491.51467 0 1197800 -491.51572 -491.51572 -8.6519049 -12.23548 -4.5620751 -9.1581602 -491.51572 0 1197900 -491.51576 -491.51576 -13.959932 -23.253176 -3.3089328 -15.317689 -491.51576 0 1198000 -491.51576 -491.51576 -0.68612071 -2.2377607 -6.8774934 7.056892 -491.51576 0 1198100 -491.51576 -491.51576 -0.39283291 -0.20632399 -0.33374164 -0.63843312 -491.51576 0 1198140 -491.51576 -491.51576 -0.049292644 -0.36026305 0.12012112 0.092264 -491.51576 0 Loop time of 13.8064 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.514673573 -491.515764179 -491.515764179 Force two-norm initial, final = 0.688474 0.000326234 Force max component initial, final = 0.544708 0.000285169 Final line search alpha, max atom move = 1 0.000285169 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.029 | 12.029 | 12.029 | 0.0 | 87.13 Neigh | 0.86546 | 0.86546 | 0.86546 | 0.0 | 6.27 Comm | 0.34437 | 0.34437 | 0.34437 | 0.0 | 2.49 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.01 Other | | 0.5663 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198140 -491.3976 -491.3976 243.23396 -64.96884 -359.34166 1154.0124 -491.3976 0 1198200 -491.40036 -491.40036 -45.880495 44.79077 -86.526575 -95.905681 -491.40036 0 1198300 -491.40046 -491.40046 0.64098044 1.1102027 0.58125588 0.23148276 -491.40046 0 1198400 -491.40046 -491.40046 -0.25791605 0.0081999564 0.22823822 -1.0101863 -491.40046 0 1198500 -491.40046 -491.40046 0.075670016 -0.53649114 0.97566136 -0.21216018 -491.40046 0 1198600 -491.40046 -491.40046 0.96420427 0.20923186 1.0639512 1.6194297 -491.40046 0 1198700 -491.40046 -491.40046 -0.26509966 -0.011056356 -0.034352578 -0.74989005 -491.40046 0 1198800 -491.40046 -491.40046 -0.0070611305 0.091309911 -0.062971329 -0.049521973 -491.40046 0 1198900 -491.40046 -491.40046 -0.17441516 0.011936585 -0.23723199 -0.29795008 -491.40046 0 1199000 -491.40046 -491.40046 -0.0012318789 -0.00085814605 -0.0012008224 -0.0016366682 -491.40046 0 1199100 -491.40046 -491.40046 -7.8024688e-06 5.961291e-05 -9.9165733e-05 1.6145416e-05 -491.40046 0 1199200 -491.40046 -491.40046 -4.6840958e-08 -1.0225315e-06 4.5147336e-07 4.3053527e-07 -491.40046 0 1199295 -491.40046 -491.40046 2.1373366e-09 2.390832e-09 -7.6193152e-09 1.1640493e-08 -491.40046 0 Loop time of 38.7379 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.397602515 -491.400457331 -491.400457331 Force two-norm initial, final = 1.00848 2.77173e-11 Force max component initial, final = 0.913516 9.21321e-12 Final line search alpha, max atom move = 1 9.21321e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.459 | 35.459 | 35.459 | 0.0 | 91.54 Neigh | 0.53907 | 0.53907 | 0.53907 | 0.0 | 1.39 Comm | 0.8055 | 0.8055 | 0.8055 | 0.0 | 2.08 Output | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.00 Modify | 0.0027111 | 0.0027111 | 0.0027111 | 0.0 | 0.01 Other | | 1.931 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199295 -491.24301 -491.24301 328.13244 -293.83074 -281.14849 1559.3766 -491.24301 0 1199300 -491.24628 -491.24628 -124.06209 -81.440692 -173.52619 -117.21938 -491.24628 0 1199400 -491.248 -491.248 30.914805 27.41309 35.599243 29.732083 -491.248 0 1199500 -491.24801 -491.24801 -1.3700732 -4.3667099 0.80345914 -0.54696876 -491.24801 0 1199600 -491.24801 -491.24801 2.0675395 0.60571966 3.6350694 1.9618295 -491.24801 0 1199700 -491.24801 -491.24801 0.15361004 -0.18436554 0.18924944 0.45594624 -491.24801 0 1199800 -491.24801 -491.24801 0.002343554 -0.0070156646 0.0014495797 0.012596747 -491.24801 0 1199900 -491.24801 -491.24801 0.0018226342 0.0047015701 -0.0035601536 0.0043264862 -491.24801 0 1200000 -491.24801 -491.24801 -5.0735251e-08 -2.0861014e-05 -1.6105231e-05 3.681404e-05 -491.24801 0 1200100 -491.24801 -491.24801 -4.6407438e-08 -1.3624688e-08 -4.5146216e-08 -8.0451411e-08 -491.24801 0 1200161 -491.24801 -491.24801 8.1942253e-09 1.0784037e-08 9.479588e-09 4.3190508e-09 -491.24801 0 Loop time of 29.4924 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.243005035 -491.248009544 -491.248009544 Force two-norm initial, final = 1.34319 1.28047e-11 Force max component initial, final = 1.23458 8.5408e-12 Final line search alpha, max atom move = 1 8.5408e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.95 | 26.95 | 26.95 | 0.0 | 91.38 Neigh | 0.69101 | 0.69101 | 0.69101 | 0.0 | 2.34 Comm | 0.64821 | 0.64821 | 0.64821 | 0.0 | 2.20 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.02244 | 0.02244 | 0.02244 | 0.0 | 0.08 Other | | 1.18 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200161 -491.06276 -491.06276 384.61003 -492.16298 -209.02887 1855.0219 -491.06276 0 1200200 -491.06923 -491.06923 -9.650047 29.578604 -89.067923 30.539179 -491.06923 0 1200300 -491.06963 -491.06963 -3.9465949 0.85639464 -7.4778125 -5.2183668 -491.06963 0 1200400 -491.06963 -491.06963 3.3911103 5.6610486 3.5739068 0.93837565 -491.06963 0 1200500 -491.06963 -491.06963 -2.6738456 -3.6880994 -0.63745681 -3.6959806 -491.06963 0 1200600 -491.06964 -491.06964 0.027594317 0.10942813 -0.010260716 -0.01638446 -491.06964 0 1200700 -491.06964 -491.06964 0.00073939004 0.00088472871 -0.00035785176 0.0016912932 -491.06964 0 1200800 -491.06964 -491.06964 0.00031478526 0.00015670704 0.00056788953 0.00021975922 -491.06964 0 1200900 -491.06964 -491.06964 -4.3934908e-05 -6.0519877e-05 -5.1168377e-05 -2.0116471e-05 -491.06964 0 1201000 -491.06964 -491.06964 -1.4069271e-07 -1.4881539e-07 -6.132436e-08 -2.1193839e-07 -491.06964 0 1201068 -491.06964 -491.06964 1.4107507e-08 -8.964624e-09 3.6391459e-09 4.7647998e-08 -491.06964 0 Loop time of 30.7088 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.062755835 -491.069635142 -491.069635142 Force two-norm initial, final = 1.60715 3.88177e-11 Force max component initial, final = 1.46892 3.77229e-11 Final line search alpha, max atom move = 1 3.77229e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.813 | 27.813 | 27.813 | 0.0 | 90.57 Neigh | 0.71618 | 0.71618 | 0.71618 | 0.0 | 2.33 Comm | 0.65549 | 0.65549 | 0.65549 | 0.0 | 2.13 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.0021021 | 0.0021021 | 0.0021021 | 0.0 | 0.01 Other | | 1.521 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201068 -490.8696 -490.8696 420.38653 -627.70739 -144.71249 2033.5795 -490.8696 0 1201100 -490.87704 -490.87704 -103.68182 -106.33562 -14.959769 -189.75006 -490.87704 0 1201200 -490.87758 -490.87758 5.6493034 10.220067 10.15481 -3.4269662 -490.87758 0 1201300 -490.8776 -490.8776 4.4658198 14.536457 -7.8030275 6.6640303 -490.8776 0 1201400 -490.8776 -490.8776 -0.045183658 -0.12933908 0.027388689 -0.033600588 -490.8776 0 1201500 -490.8776 -490.8776 -6.5011291e-05 -0.001056446 -1.0036887e-05 0.00087144906 -490.8776 0 1201600 -490.8776 -490.8776 -3.6525952e-06 -9.6075434e-06 3.4717794e-06 -4.8220218e-06 -490.8776 0 1201700 -490.8776 -490.8776 -1.3746676e-07 -3.4335681e-07 -5.5513929e-08 -1.3529537e-08 -490.8776 0 1201774 -490.8776 -490.8776 8.920603e-09 8.7299564e-09 7.3405287e-09 1.0691324e-08 -490.8776 0 Loop time of 24.1191 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.869599323 -490.877598205 -490.877598205 Force two-norm initial, final = 1.77324 2.33401e-11 Force max component initial, final = 1.6107 8.46632e-12 Final line search alpha, max atom move = 1 8.46632e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.642 | 21.642 | 21.642 | 0.0 | 89.73 Neigh | 0.81354 | 0.81354 | 0.81354 | 0.0 | 3.37 Comm | 0.61749 | 0.61749 | 0.61749 | 0.0 | 2.56 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.01 Other | | 1.044 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201774 -490.67526 -490.67526 430.99823 -706.93303 -93.310769 2093.2385 -490.67526 0 1201800 -490.68286 -490.68286 30.325779 -254.77088 319.39302 26.355199 -490.68286 0 1201900 -490.68347 -490.68347 9.3231334 1.2354892 -1.5371596 28.271071 -490.68347 0 1202000 -490.68347 -490.68347 -3.5600236 -3.4164578 -2.9800726 -4.2835406 -490.68347 0 1202100 -490.68347 -490.68347 -1.5169463 -1.552744 -1.3917868 -1.606308 -490.68347 0 1202200 -490.68347 -490.68347 -0.19683165 -0.29707051 -0.42439631 0.13097186 -490.68347 0 1202300 -490.68347 -490.68347 -0.015565032 -0.015627693 -0.0084986666 -0.022568737 -490.68347 0 1202400 -490.68347 -490.68347 -0.0014596647 -0.0029094465 0.0022592877 -0.0037288354 -490.68347 0 1202500 -490.68347 -490.68347 0.00080169382 -0.00032484492 0.0019308262 0.00079910017 -490.68347 0 1202600 -490.68347 -490.68347 2.7476406e-07 -2.8655322e-07 5.513182e-07 5.5952719e-07 -490.68347 0 1202700 -490.68347 -490.68347 2.0982159e-08 -1.0216145e-08 1.6410125e-08 5.6752498e-08 -490.68347 0 1202793 -490.68347 -490.68347 2.0016676e-09 -1.0058896e-08 -2.1389214e-09 1.820282e-08 -490.68347 0 Loop time of 34.4127 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.675262783 -490.683470994 -490.683470994 Force two-norm initial, final = 1.83551 1.97669e-11 Force max component initial, final = 1.65839 1.44186e-11 Final line search alpha, max atom move = 1 1.44186e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.311 | 31.311 | 31.311 | 0.0 | 90.99 Neigh | 0.7637 | 0.7637 | 0.7637 | 0.0 | 2.22 Comm | 0.73094 | 0.73094 | 0.73094 | 0.0 | 2.12 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.002445 | 0.002445 | 0.002445 | 0.0 | 0.01 Other | | 1.604 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202793 -490.75043 -490.75043 -146.35297 8.4511654 255.57435 -703.08442 -490.75043 0 1202800 -490.75108 -490.75108 108.72565 120.36191 50.834247 154.98079 -490.75108 0 1202900 -490.7514 -490.7514 -4.3004375 1.2381676 -17.748934 3.6094538 -490.7514 0 1203000 -490.7514 -490.7514 -0.59097265 -5.1180672 1.5435829 1.8015664 -490.7514 0 1203100 -490.7514 -490.7514 -0.64502679 -2.6310813 0.5290453 0.16695563 -490.7514 0 1203200 -490.7514 -490.7514 -0.008237421 -0.14399122 0.18540362 -0.066124659 -490.7514 0 1203300 -490.7514 -490.7514 -7.0820592e-06 0.00027347087 -0.0001533741 -0.00014134295 -490.7514 0 1203400 -490.7514 -490.7514 -7.307263e-08 3.6618499e-05 4.1026319e-05 -7.7864035e-05 -490.7514 0 1203500 -490.7514 -490.7514 -3.7066448e-09 1.1958158e-08 3.949608e-09 -2.70277e-08 -490.7514 0 1203600 -490.7514 -490.7514 -2.1685349e-09 1.5272959e-08 -6.9941489e-09 -1.4784415e-08 -490.7514 0 1203611 -490.7514 -490.7514 1.6215022e-08 1.7697841e-08 1.5446751e-08 1.5500475e-08 -490.7514 0 Loop time of 27.6058 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.750432755 -490.751398932 -490.751398932 Force two-norm initial, final = 0.620139 2.57359e-11 Force max component initial, final = 0.55718 1.40239e-11 Final line search alpha, max atom move = 1 1.40239e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.231 | 25.231 | 25.231 | 0.0 | 91.40 Neigh | 0.51485 | 0.51485 | 0.51485 | 0.0 | 1.86 Comm | 0.52869 | 0.52869 | 0.52869 | 0.0 | 1.92 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 0.01 Other | | 1.328 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203611 -490.56427 -490.56427 401.95969 -743.3186 -6.4163746 1955.6141 -490.56427 0 1203700 -490.57132 -490.57132 8.2213789 13.200673 9.7320649 1.7313984 -490.57132 0 1203800 -490.57135 -490.57135 0.92601867 -1.6355675 1.0423768 3.3712467 -490.57135 0 1203900 -490.57135 -490.57135 -0.32052919 1.3640318 -0.70211885 -1.6235005 -490.57135 0 1204000 -490.57135 -490.57135 -0.45887561 -0.73819099 -0.38057325 -0.25786258 -490.57135 0 1204100 -490.57135 -490.57135 -0.0077524508 -0.0054114027 -0.0027621355 -0.015083814 -490.57135 0 1204200 -490.57135 -490.57135 -1.8150443e-06 -9.5059859e-05 2.6371059e-05 6.3243668e-05 -490.57135 0 1204202 -490.57135 -490.57135 -0.00010621728 -6.0053669e-05 0.0001757807 -0.00043437886 -490.57135 0 Loop time of 20.3965 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.564274837 -490.571347204 -490.571347204 Force two-norm initial, final = 1.73392 4.45983e-07 Force max component initial, final = 1.54963 3.44144e-07 Final line search alpha, max atom move = 1 3.44144e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.3 | 18.3 | 18.3 | 0.0 | 89.72 Neigh | 0.77499 | 0.77499 | 0.77499 | 0.0 | 3.80 Comm | 0.40942 | 0.40942 | 0.40942 | 0.0 | 2.01 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.01 Other | | 0.9103 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 71 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 : 1204202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204202 -490.3991 -490.3991 374.38466 -716.19523 14.524457 1824.8247 -490.3991 0 1204300 -490.40513 -490.40513 -12.818679 -4.1911701 -13.671632 -20.593236 -490.40513 0 1204400 -490.40514 -490.40514 -1.1475 -0.054266217 -1.505541 -1.8826929 -490.40514 0 1204500 -490.40514 -490.40514 -1.5011124 -1.9527335 -1.6656811 -0.88492255 -490.40514 0 1204600 -490.40514 -490.40514 0.58616865 -0.24572565 -0.19763797 2.2018696 -490.40514 0 1204700 -490.40514 -490.40514 0.0025492418 0.0048624678 -0.0066685245 0.009453782 -490.40514 0 1204729 -490.40514 -490.40514 -0.0087599206 -0.009015588 -0.013701424 -0.0035627499 -490.40514 0 Loop time of 18.2391 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.399104736 -490.405137364 -490.405137364 Force two-norm initial, final = 1.62333 1.44355e-05 Force max component initial, final = 1.44637 1.08617e-05 Final line search alpha, max atom move = 1 1.08617e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.403 | 16.403 | 16.403 | 0.0 | 89.93 Neigh | 0.81924 | 0.81924 | 0.81924 | 0.0 | 4.49 Comm | 0.34976 | 0.34976 | 0.34976 | 0.0 | 1.92 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.017635 | 0.017635 | 0.017635 | 0.0 | 0.10 Other | | 0.6491 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204729 -490.25451 -490.25451 329.83374 -650.37771 24.810108 1615.0688 -490.25451 0 1204800 -490.25912 -490.25912 51.92829 127.59559 17.075764 11.113515 -490.25912 0 1204900 -490.25917 -490.25917 -1.9808516 -4.0080091 4.8782263 -6.812772 -490.25917 0 1205000 -490.25917 -490.25917 0.98647401 1.6142151 0.39578268 0.94942427 -490.25917 0 1205100 -490.25917 -490.25917 -0.013000652 0.20280809 -0.037061916 -0.20474813 -490.25917 0 1205200 -490.25917 -490.25917 -0.069381439 -0.030604753 -0.18893796 0.011398394 -490.25917 0 1205300 -490.25917 -490.25917 0.10024236 0.31565116 0.032835689 -0.047759764 -490.25917 0 1205400 -490.25917 -490.25917 0.0025432075 0.018748301 0.010443889 -0.021562568 -490.25917 0 1205500 -490.25917 -490.25917 -0.00048539968 -0.00035462109 -0.00062951268 -0.00047206528 -490.25917 0 1205592 -490.25917 -490.25917 -1.2932508e-06 -1.2018554e-06 -1.3815175e-06 -1.2963797e-06 -490.25917 0 Loop time of 29.3476 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.25451299 -490.259168854 -490.259168854 Force two-norm initial, final = 1.4409 2.1248e-09 Force max component initial, final = 1.28044 1.09544e-09 Final line search alpha, max atom move = 1 1.09544e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.901 | 26.901 | 26.901 | 0.0 | 91.66 Neigh | 0.62435 | 0.62435 | 0.62435 | 0.0 | 2.13 Comm | 0.58864 | 0.58864 | 0.58864 | 0.0 | 2.01 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.022473 | 0.022473 | 0.022473 | 0.0 | 0.08 Other | | 1.211 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205592 -490.13493 -490.13493 273.19753 -554.25008 27.065611 1346.7771 -490.13493 0 1205600 -490.13733 -490.13733 -337.26557 -167.78868 -837.16924 -6.8387761 -490.13733 0 1205700 -490.13812 -490.13812 -3.0175182 -13.873053 15.010894 -10.190395 -490.13812 0 1205800 -490.13813 -490.13813 -1.6204585 -6.2545908 3.9908955 -2.5976801 -490.13813 0 1205900 -490.13813 -490.13813 0.43333051 -0.16920258 0.52274714 0.94644698 -490.13813 0 1206000 -490.13813 -490.13813 -0.0614752 -0.22559884 0.076186471 -0.035013228 -490.13813 0 1206100 -490.13813 -490.13813 -0.0075301025 -0.0032499045 -0.010708924 -0.0086314792 -490.13813 0 1206200 -490.13813 -490.13813 -0.0084906371 -0.010517646 -0.016690176 0.0017359109 -490.13813 0 1206300 -490.13813 -490.13813 0.00021873001 0.0044915329 0.0060503704 -0.0098857133 -490.13813 0 1206400 -490.13813 -490.13813 -2.8413968e-08 3.9376419e-07 8.8399817e-07 -1.3630043e-06 -490.13813 0 1206448 -490.13813 -490.13813 1.1496291e-08 1.2737151e-08 3.3130687e-09 1.8438653e-08 -490.13813 0 Loop time of 29.0955 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.134926137 -490.138130883 -490.138130883 Force two-norm initial, final = 1.20466 4.40383e-11 Force max component initial, final = 1.06798 1.46204e-11 Final line search alpha, max atom move = 1 1.46204e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.677 | 26.677 | 26.677 | 0.0 | 91.69 Neigh | 0.69315 | 0.69315 | 0.69315 | 0.0 | 2.38 Comm | 0.40796 | 0.40796 | 0.40796 | 0.0 | 1.40 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.0019505 | 0.0019505 | 0.0019505 | 0.0 | 0.01 Other | | 1.315 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206448 -490.04337 -490.04337 213.49138 -425.70356 25.109536 1041.0682 -490.04337 0 1206500 -490.04522 -490.04522 -11.676561 -19.990864 -7.8996618 -7.1391571 -490.04522 0 1206600 -490.04527 -490.04527 1.5386503 1.5512264 2.8535334 0.21119091 -490.04527 0 1206700 -490.04527 -490.04527 -0.86832719 -1.9829211 -0.58176998 -0.040290483 -490.04527 0 1206800 -490.04527 -490.04527 -1.7545541 -1.2527122 -0.84607505 -3.1648751 -490.04527 0 1206900 -490.04527 -490.04527 -0.086615338 -0.43634433 -0.022521063 0.19901937 -490.04527 0 1207000 -490.04527 -490.04527 -0.0010326777 0.0086664503 -0.021937055 0.010172572 -490.04527 0 1207100 -490.04527 -490.04527 -3.6652458e-05 -0.00049916994 0.00010980521 0.00027940736 -490.04527 0 1207193 -490.04527 -490.04527 3.3438172e-05 5.9157291e-05 5.9337772e-05 -1.8180547e-05 -490.04527 0 Loop time of 25.4252 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 = -490.043373395 -490.045271397 -490.045271397 Force two-norm initial, final = 0.930076 6.81767e-08 Force max component initial, final = 0.825719 4.70682e-08 Final line search alpha, max atom move = 1 4.70682e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.798 | 22.798 | 22.798 | 0.0 | 89.67 Neigh | 0.83302 | 0.83302 | 0.83302 | 0.0 | 3.28 Comm | 0.51101 | 0.51101 | 0.51101 | 0.0 | 2.01 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.01 Other | | 1.281 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207193 -489.98183 -489.98183 139.99183 -291.66643 16.745973 694.89594 -489.98183 0 1207200 -489.98244 -489.98244 136.49123 80.260752 -22.587882 351.80083 -489.98244 0 1207300 -489.9827 -489.9827 1.6027237 0.57994622 5.1397769 -0.91155219 -489.9827 0 1207400 -489.9827 -489.9827 0.91365798 -0.05396929 2.0029851 0.79195809 -489.9827 0 1207500 -489.9827 -489.9827 0.12888934 -0.33593955 0.084453913 0.63815366 -489.9827 0 1207600 -489.9827 -489.9827 0.022051305 0.77251937 -0.77303219 0.06666673 -489.9827 0 1207700 -489.9827 -489.9827 0.0036659893 -0.013237867 -0.013058575 0.037294411 -489.9827 0 1207800 -489.9827 -489.9827 0.0001018512 0.00079481226 -0.00035391828 -0.00013534037 -489.9827 0 1207900 -489.9827 -489.9827 0.00017937819 0.00027000298 -6.8739026e-05 0.0003368706 -489.9827 0 1208000 -489.9827 -489.9827 1.4163496e-09 -9.8104456e-09 3.5002388e-08 -2.0942893e-08 -489.9827 0 1208074 -489.9827 -489.9827 5.9651918e-09 9.1292149e-09 1.1079354e-08 -2.3129938e-09 -489.9827 0 Loop time of 29.866 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 = -489.981832297 -489.982697416 -489.982697416 Force two-norm initial, final = 0.623582 1.95097e-11 Force max component initial, final = 0.551238 8.78948e-12 Final line search alpha, max atom move = 1 8.78948e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.331 | 27.331 | 27.331 | 0.0 | 91.51 Neigh | 0.59608 | 0.59608 | 0.59608 | 0.0 | 2.00 Comm | 0.5738 | 0.5738 | 0.5738 | 0.0 | 1.92 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.022446 | 0.022446 | 0.022446 | 0.0 | 0.08 Other | | 1.342 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208074 -489.95147 -489.95147 69.585365 -144.34506 8.092043 345.00911 -489.95147 0 1208100 -489.95168 -489.95168 27.321995 9.387743 68.560119 4.0181247 -489.95168 0 1208200 -489.9517 -489.9517 0.0036593873 0.24521245 0.28657799 -0.52081228 -489.9517 0 1208300 -489.9517 -489.9517 0.045822327 0.23086609 0.11831584 -0.21171495 -489.9517 0 1208400 -489.9517 -489.9517 0.030692072 0.0018900562 0.0014138115 0.088772348 -489.9517 0 1208500 -489.9517 -489.9517 0.00018395236 -8.3984342e-05 -0.00064155274 0.0012773942 -489.9517 0 1208600 -489.9517 -489.9517 4.1221596e-07 -8.2009796e-07 4.6377299e-06 -2.5809841e-06 -489.9517 0 1208700 -489.9517 -489.9517 1.4346504e-07 -5.3818788e-07 1.1081833e-06 -1.3960029e-07 -489.9517 0 1208800 -489.9517 -489.9517 3.5110372e-10 -3.9475936e-09 -7.9551048e-09 1.295601e-08 -489.9517 0 1208846 -489.9517 -489.9517 9.9852993e-09 9.5064978e-09 1.9524356e-08 9.2504443e-10 -489.9517 0 Loop time of 25.8519 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 = -489.951473784 -489.951699191 -489.951699191 Force two-norm initial, final = 0.31012 2.11099e-11 Force max component initial, final = 0.273713 1.54901e-11 Final line search alpha, max atom move = 1 1.54901e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.756 | 23.756 | 23.756 | 0.0 | 91.89 Neigh | 0.30669 | 0.30669 | 0.30669 | 0.0 | 1.19 Comm | 0.39872 | 0.39872 | 0.39872 | 0.0 | 1.54 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.038566 | 0.038566 | 0.038566 | 0.0 | 0.15 Other | | 1.352 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208846 -489.95281 -489.95281 -1.42889 7.4548205 -0.9769032 -10.764587 -489.95281 0 1208900 -489.95282 -489.95282 3.0172397 4.332093 -2.9239041 7.6435301 -489.95282 0 1209000 -489.95283 -489.95283 0.21546272 -2.5547791 2.6544661 0.54670119 -489.95283 0 1209100 -489.95283 -489.95283 -0.52565052 0.71470806 -0.37173113 -1.9199285 -489.95283 0 1209200 -489.95283 -489.95283 0.0012883404 0.0070861398 -0.00093469908 -0.0022864195 -489.95283 0 1209300 -489.95283 -489.95283 0.0013824332 0.0094801476 0.0038848343 -0.0092176823 -489.95283 0 1209400 -489.95283 -489.95283 5.4935739e-06 1.6301155e-06 1.6778688e-05 -1.9280821e-06 -489.95283 0 1209500 -489.95283 -489.95283 2.0204676e-07 -6.3412486e-07 1.1804867e-06 5.9778427e-08 -489.95283 0 1209582 -489.95283 -489.95283 -4.5501896e-09 -4.9061778e-09 -4.5478342e-09 -4.1965567e-09 -489.95283 0 Loop time of 24.4516 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 = energy tolerance Energy initial, next-to-last, final = -489.952808096 -489.952826049 -489.952826049 Force two-norm initial, final = 0.0273721 7.96157e-12 Force max component initial, final = 0.00992716 3.8925e-12 Final line search alpha, max atom move = 1 3.8925e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.696 | 22.696 | 22.696 | 0.0 | 92.82 Neigh | 0.096984 | 0.096984 | 0.096984 | 0.0 | 0.40 Comm | 0.54324 | 0.54324 | 0.54324 | 0.0 | 2.22 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0016923 | 0.0016923 | 0.0016923 | 0.0 | 0.01 Other | | 1.113 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 612.328 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 : 1209582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209582 -489.98579 -489.98579 -72.486693 154.68374 -9.9140494 -362.22977 -489.98579 0 1209600 -489.98601 -489.98601 44.495339 52.98267 45.943844 34.559504 -489.98601 0 1209700 -489.98604 -489.98604 -0.37429277 9.7021368 1.421453 -12.246468 -489.98604 0 1209800 -489.98605 -489.98605 -1.1660778 0.038323257 -5.9015009 2.3649442 -489.98605 0 1209900 -489.98605 -489.98605 0.87337169 1.4826959 -0.0206821 1.1581013 -489.98605 0 1210000 -489.98605 -489.98605 0.047597363 -0.13538082 0.33592883 -0.05775592 -489.98605 0 1210100 -489.98605 -489.98605 -0.0034689211 -0.0047319403 0.0026133782 -0.0082882011 -489.98605 0 1210163 -489.98605 -489.98605 -5.1643797e-05 -8.6857986e-05 -0.00030539224 0.00023731883 -489.98605 0 Loop time of 19.985 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 = -489.985794808 -489.986047812 -489.986047812 Force two-norm initial, final = 0.326535 6.23402e-07 Force max component initial, final = 0.287389 2.42286e-07 Final line search alpha, max atom move = 1 2.42286e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.91 | 17.91 | 17.91 | 0.0 | 89.62 Neigh | 0.56106 | 0.56106 | 0.56106 | 0.0 | 2.81 Comm | 0.44019 | 0.44019 | 0.44019 | 0.0 | 2.20 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.11 Other | | 1.051 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 612.328 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210163 -490.04987 -490.04987 -138.79508 300.43541 -17.559552 -699.2611 -490.04987 0 1210200 -490.05069 -490.05069 -9.7624295 24.368772 18.824996 -72.481057 -490.05069 0 1210300 -490.05076 -490.05076 6.6709547 27.152664 3.2631995 -10.403 -490.05076 0 1210400 -490.05077 -490.05077 0.34423536 1.4259619 -0.12362248 -0.26963332 -490.05077 0 1210500 -490.05077 -490.05077 0.11187507 0.13186794 0.25036743 -0.046610172 -490.05077 0 1210600 -490.05077 -490.05077 0.0031177284 0.0029350767 0.0028893423 0.0035287661 -490.05077 0 1210700 -490.05077 -490.05077 7.6501209e-05 2.1807164e-05 9.4773283e-05 0.00011292318 -490.05077 0 1210717 -490.05077 -490.05077 -7.8464719e-06 1.7909864e-05 5.6820601e-05 -9.8269881e-05 -490.05077 0 Loop time of 19.515 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 = -490.049867155 -490.050771155 -490.050771155 Force two-norm initial, final = 0.629529 9.20516e-08 Force max component initial, final = 0.554755 7.79653e-08 Final line search alpha, max atom move = 1 7.79653e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.161 | 17.161 | 17.161 | 0.0 | 87.94 Neigh | 1.0005 | 1.0005 | 1.0005 | 0.0 | 5.13 Comm | 0.27457 | 0.27457 | 0.27457 | 0.0 | 1.41 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.01 Other | | 1.077 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210717 -490.14374 -490.14374 -206.18278 425.16944 -24.531827 -1019.186 -490.14374 0 1210800 -490.14563 -490.14563 2.1679381 -8.8737746 16.255782 -0.87819296 -490.14563 0 1210900 -490.14566 -490.14566 0.20059817 1.1635264 0.71012071 -1.2718526 -490.14566 0 1211000 -490.14566 -490.14566 0.40079155 0.71850769 0.79085426 -0.30698729 -490.14566 0 1211100 -490.14566 -490.14566 0.10457032 0.12005101 0.26165969 -0.067999742 -490.14566 0 1211200 -490.14566 -490.14566 -0.007086369 -0.0072792409 -0.0073216548 -0.0066582111 -490.14566 0 1211300 -490.14566 -490.14566 -8.5797282e-05 -6.6269403e-05 0.00012647282 -0.00031759526 -490.14566 0 1211400 -490.14566 -490.14566 2.4258689e-05 -5.1204877e-07 9.0692766e-05 -1.7404649e-05 -490.14566 0 1211500 -490.14566 -490.14566 -8.1585864e-08 -8.4400839e-08 -9.0725848e-08 -6.9630904e-08 -490.14566 0 1211598 -490.14566 -490.14566 9.3201453e-09 1.2034981e-08 8.075131e-09 7.8503239e-09 -490.14566 0 Loop time of 29.7522 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.14373723 -490.145656118 -490.145656118 Force two-norm initial, final = 0.913196 1.35048e-11 Force max component initial, final = 0.808481 9.54426e-12 Final line search alpha, max atom move = 1 9.54426e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.401 | 27.401 | 27.401 | 0.0 | 92.10 Neigh | 0.5196 | 0.5196 | 0.5196 | 0.0 | 1.75 Comm | 0.61327 | 0.61327 | 0.61327 | 0.0 | 2.06 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.022399 | 0.022399 | 0.022399 | 0.0 | 0.08 Other | | 1.195 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211598 -490.26534 -490.26534 -264.10853 536.68437 -25.751617 -1303.2584 -490.26534 0 1211600 -490.26567 -490.26567 -316.17505 -500.57427 -344.93671 -103.01416 -490.26567 0 1211700 -490.26847 -490.26847 -17.696469 -10.474961 2.3359339 -44.950379 -490.26847 0 1211800 -490.26853 -490.26853 -1.2436342 -1.7470635 -0.30469539 -1.6791438 -490.26853 0 1211900 -490.26853 -490.26853 0.057018433 0.046116109 0.074525013 0.050414177 -490.26853 0 1212000 -490.26853 -490.26853 0.0036844584 0.005157034 0.0018127783 0.0040835631 -490.26853 0 1212100 -490.26853 -490.26853 2.8364937e-08 1.7152014e-07 1.4264394e-07 -2.2906926e-07 -490.26853 0 1212200 -490.26853 -490.26853 -1.3442157e-09 -2.3148943e-09 2.199535e-09 -3.9172879e-09 -490.26853 0 1212236 -490.26853 -490.26853 -3.4402248e-09 -1.9389717e-09 -1.8371601e-09 -6.5445426e-09 -490.26853 0 Loop time of 22.4884 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.265344321 -490.268529202 -490.268529202 Force two-norm initial, final = 1.16563 6.87777e-12 Force max component initial, final = 1.03366 5.1912e-12 Final line search alpha, max atom move = 1 5.1912e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.443 | 19.443 | 19.443 | 0.0 | 86.46 Neigh | 1.5077 | 1.5077 | 1.5077 | 0.0 | 6.70 Comm | 0.36313 | 0.36313 | 0.36313 | 0.0 | 1.61 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.021882 | 0.021882 | 0.021882 | 0.0 | 0.10 Other | | 1.152 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212236 -490.41148 -490.41148 -313.86963 620.11911 -18.075304 -1543.6527 -490.41148 0 1212300 -490.41587 -490.41587 -109.14621 -148.54276 -26.335882 -152.55998 -490.41587 0 1212400 -490.41603 -490.41603 13.491924 12.318161 20.568166 7.5894454 -490.41603 0 1212500 -490.41603 -490.41603 0.42457471 0.0074608452 1.9645646 -0.6983013 -490.41603 0 1212600 -490.41603 -490.41603 -0.023518841 -0.056518397 0.19420234 -0.20824046 -490.41603 0 1212700 -490.41603 -490.41603 0.0018774224 0.0026210198 0.0063124526 -0.0033012051 -490.41603 0 1212800 -490.41603 -490.41603 0.00057580277 0.00046201076 -0.0010903433 0.0023557409 -490.41603 0 1212900 -490.41603 -490.41603 0.0014263152 0.0017983361 0.0011053718 0.0013752378 -490.41603 0 1213000 -490.41603 -490.41603 -1.4103086e-07 -4.1358973e-07 3.6442809e-07 -3.7393094e-07 -490.41603 0 1213100 -490.41603 -490.41603 -5.3047407e-08 -1.3216854e-07 1.1925673e-08 -3.8899352e-08 -490.41603 0 1213174 -490.41603 -490.41603 -9.1066292e-09 -9.0811957e-09 3.0838181e-09 -2.132251e-08 -490.41603 0 Loop time of 32.0506 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.411478564 -490.416030419 -490.416030419 Force two-norm initial, final = 1.37629 1.9146e-11 Force max component initial, final = 1.22409 1.69104e-11 Final line search alpha, max atom move = 1 1.69104e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.72 | 28.72 | 28.72 | 0.0 | 89.61 Neigh | 1.1997 | 1.1997 | 1.1997 | 0.0 | 3.74 Comm | 0.58223 | 0.58223 | 0.58223 | 0.0 | 1.82 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.022504 | 0.022504 | 0.022504 | 0.0 | 0.07 Other | | 1.526 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213174 -490.57756 -490.57756 -358.68656 667.39346 -11.128314 -1732.3248 -490.57756 0 1213200 -490.5826 -490.5826 -64.024873 58.563013 -204.47327 -46.164365 -490.5826 0 1213300 -490.58335 -490.58335 12.131467 35.926051 23.737035 -23.268683 -490.58335 0 1213400 -490.58339 -490.58339 -2.2490968 -2.4338029 2.8531407 -7.1666284 -490.58339 0 1213500 -490.5834 -490.5834 0.50042021 1.9113567 2.9460256 -3.3561217 -490.5834 0 1213600 -490.5834 -490.5834 -0.023606673 -0.39760711 -0.026642281 0.35342938 -490.5834 0 1213700 -490.5834 -490.5834 0.00015965613 -0.089275677 -0.0048587608 0.094613406 -490.5834 0 1213800 -490.5834 -490.5834 -0.0022353514 -0.0030028447 -0.00034789047 -0.003355319 -490.5834 0 1213900 -490.5834 -490.5834 5.5342024e-06 7.0773173e-06 6.5732414e-06 2.9520486e-06 -490.5834 0 1213917 -490.5834 -490.5834 -1.0857329e-05 -1.1277276e-05 -1.1121419e-05 -1.0173292e-05 -490.5834 0 Loop time of 26.6062 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.577556102 -490.583396022 -490.583396022 Force two-norm initial, final = 1.53663 1.98482e-08 Force max component initial, final = 1.37339 8.9363e-09 Final line search alpha, max atom move = 1 8.9363e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.981 | 22.981 | 22.981 | 0.0 | 86.37 Neigh | 1.9081 | 1.9081 | 1.9081 | 0.0 | 7.17 Comm | 0.4299 | 0.4299 | 0.4299 | 0.0 | 1.62 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 0.01 Other | | 1.285 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71118 ave 71118 max 71118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71118 Ave neighs/atom = 613.086 Neighbor list builds = 162 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213917 -490.75738 -490.75738 -380.14053 688.57758 9.8248664 -1838.824 -490.75738 0 1214000 -490.76402 -490.76402 -5.2224007 11.751192 12.301478 -39.719872 -490.76402 0 1214100 -490.76415 -490.76415 3.7966831 -1.9492803 13.376358 -0.037028008 -490.76415 0 1214200 -490.76415 -490.76415 -1.1510937 0.95389491 2.13795 -6.5451261 -490.76415 0 1214300 -490.76415 -490.76415 -0.31622982 -0.29219943 -0.40668234 -0.2498077 -490.76415 0 1214400 -490.76415 -490.76415 4.0149581e-05 0.00014167615 -0.022330811 0.022309583 -490.76415 0 1214500 -490.76415 -490.76415 0.006453539 -0.0078468866 0.010304997 0.016902507 -490.76415 0 1214600 -490.76415 -490.76415 6.4636645e-05 0.0012291788 -0.00038352916 -0.00065173968 -490.76415 0 1214700 -490.76415 -490.76415 -1.1625742e-08 7.3031727e-09 -2.6913547e-08 -1.5266852e-08 -490.76415 0 1214800 -490.76415 -490.76415 -2.8596123e-08 -3.5037017e-08 -3.1089301e-08 -1.966205e-08 -490.76415 0 1214856 -490.76415 -490.76415 -5.1583063e-09 -5.6869291e-09 -9.0900373e-09 -6.9795259e-10 -490.76415 0 Loop time of 32.0337 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.757381875 -490.764150859 -490.764150859 Force two-norm initial, final = 1.6267 1.11991e-11 Force max component initial, final = 1.45745 7.20346e-12 Final line search alpha, max atom move = 1 7.20346e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.848 | 28.848 | 28.848 | 0.0 | 90.06 Neigh | 0.89026 | 0.89026 | 0.89026 | 0.0 | 2.78 Comm | 0.58967 | 0.58967 | 0.58967 | 0.0 | 1.84 Output | 0.020788 | 0.020788 | 0.020788 | 0.0 | 0.06 Modify | 0.03889 | 0.03889 | 0.03889 | 0.0 | 0.12 Other | | 1.646 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214856 -490.94272 -490.94272 -382.6783 666.32004 41.924512 -1856.2795 -490.94272 0 1214900 -490.94924 -490.94924 -98.988837 -218.70272 -113.16616 34.902371 -490.94924 0 1215000 -490.94981 -490.94981 21.728769 14.025821 8.8701019 42.290386 -490.94981 0 1215100 -490.94983 -490.94983 -1.6661131 -0.16731709 -3.0866844 -1.7443377 -490.94983 0 1215200 -490.94984 -490.94984 -0.30647093 -0.35458996 -0.16938336 -0.39543946 -490.94984 0 1215300 -490.94984 -490.94984 -0.017494678 -0.013042795 -0.024570017 -0.014871222 -490.94984 0 1215400 -490.94984 -490.94984 -0.00071824469 -0.00079169197 -0.0007894077 -0.00057363439 -490.94984 0 1215500 -490.94984 -490.94984 -7.9090036e-07 -2.9195737e-07 -1.3972844e-06 -6.8345935e-07 -490.94984 0 1215600 -490.94984 -490.94984 -2.2686771e-08 -4.185321e-08 -1.0946113e-08 -1.526099e-08 -490.94984 0 1215700 -490.94984 -490.94984 -1.1231781e-09 9.9622803e-10 -1.9266869e-09 -2.4390755e-09 -490.94984 0 1215703 -490.94984 -490.94984 -7.3418167e-09 -9.2677405e-09 -1.5711827e-09 -1.1186527e-08 -490.94984 0 Loop time of 29.5506 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 = -490.942722733 -490.949835137 -490.949835137 Force two-norm initial, final = 1.63612 1.22426e-11 Force max component initial, final = 1.47089 8.86573e-12 Final line search alpha, max atom move = 1 8.86573e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.376 | 26.376 | 26.376 | 0.0 | 89.26 Neigh | 1.3315 | 1.3315 | 1.3315 | 0.0 | 4.51 Comm | 0.63063 | 0.63063 | 0.63063 | 0.0 | 2.13 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.00 Modify | 0.0019789 | 0.0019789 | 0.0019789 | 0.0 | 0.01 Other | | 1.21 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215703 -491.12328 -491.12328 -367.66733 587.70695 84.470176 -1775.1791 -491.12328 0 1215800 -491.12982 -491.12982 -29.094059 -49.505925 -33.239638 -4.5366143 -491.12982 0 1215900 -491.12996 -491.12996 0.75686931 -9.6017261 7.1785246 4.6938094 -491.12996 0 1216000 -491.12996 -491.12996 0.84913996 0.195735 0.73539971 1.6162852 -491.12996 0 1216100 -491.12996 -491.12996 0.00444939 0.0081030566 0.0040792616 0.0011658519 -491.12996 0 1216200 -491.12996 -491.12996 0.00089004743 0.0082726803 -0.00024164771 -0.0053608903 -491.12996 0 1216300 -491.12996 -491.12996 9.1204745e-06 -0.00015631447 0.00016550603 1.8169865e-05 -491.12996 0 1216400 -491.12996 -491.12996 2.3217487e-06 4.0718409e-06 1.89644e-06 9.9696512e-07 -491.12996 0 Loop time of 24.4217 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 = -491.123283795 -491.129958993 -491.129958993 Force two-norm initial, final = 1.55462 3.6708e-09 Force max component initial, final = 1.40626 3.22401e-09 Final line search alpha, max atom move = 1 3.22401e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.831 | 21.831 | 21.831 | 0.0 | 89.39 Neigh | 1.0957 | 1.0957 | 1.0957 | 0.0 | 4.49 Comm | 0.62093 | 0.62093 | 0.62093 | 0.0 | 2.54 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.022017 | 0.022017 | 0.022017 | 0.0 | 0.09 Other | | 0.8515 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216400 -491.28715 -491.28715 -330.41626 454.85019 141.60797 -1587.7069 -491.28715 0 1216500 -491.29255 -491.29255 3.8367088 -12.999139 -11.342259 35.851524 -491.29255 0 1216600 -491.2926 -491.2926 -2.9226315 -2.4758536 -3.9941377 -2.2979031 -491.2926 0 1216700 -491.29261 -491.29261 -5.0128932 -3.2245166 -5.8504243 -5.9637386 -491.29261 0 1216800 -491.29261 -491.29261 -0.39506407 -0.52891846 -0.093683161 -0.5625906 -491.29261 0 1216900 -491.29261 -491.29261 -0.42896475 -0.13680352 -0.78433738 -0.36575336 -491.29261 0 1217000 -491.29261 -491.29261 -0.028480422 -0.014726917 -0.03401846 -0.03669589 -491.29261 0 1217022 -491.29261 -491.29261 -0.12618464 -0.39349452 0.09154529 -0.076604677 -491.29261 0 Loop time of 21.8941 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 = -491.287150824 -491.292607305 -491.292607305 Force two-norm initial, final = 1.37876 0.000339316 Force max component initial, final = 1.25744 0.000311508 Final line search alpha, max atom move = 1 0.000311508 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.343 | 19.343 | 19.343 | 0.0 | 88.35 Neigh | 1.1495 | 1.1495 | 1.1495 | 0.0 | 5.25 Comm | 0.49873 | 0.49873 | 0.49873 | 0.0 | 2.28 Output | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.09 Modify | 0.042336 | 0.042336 | 0.042336 | 0.0 | 0.19 Other | | 0.8395 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217022 -491.42196 -491.42196 -269.33677 268.64521 209.74238 -1286.3979 -491.42196 0 1217100 -491.42554 -491.42554 -17.329892 -55.181919 9.1311673 -5.938923 -491.42554 0 1217200 -491.42562 -491.42562 0.31382999 1.148688 4.0159206 -4.2231186 -491.42562 0 1217300 -491.42562 -491.42562 -2.6390785 -1.9716161 -4.239891 -1.7057285 -491.42562 0 1217400 -491.42562 -491.42562 0.14694329 0.97695793 0.018358645 -0.55448672 -491.42562 0 1217500 -491.42562 -491.42562 -0.00017473459 0.012133608 -0.0089871444 -0.0036706671 -491.42562 0 1217600 -491.42562 -491.42562 -9.2822413e-05 -3.7586799e-05 -0.00027262629 3.1745846e-05 -491.42562 0 1217700 -491.42562 -491.42562 1.2895564e-07 6.478921e-07 1.2918316e-06 -1.5528567e-06 -491.42562 0 1217778 -491.42562 -491.42562 -8.6011665e-09 -6.0380589e-08 7.1258384e-08 -3.6681294e-08 -491.42562 0 Loop time of 25.9999 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 = -491.421961453 -491.425622252 -491.425622252 Force two-norm initial, final = 1.1089 8.252e-11 Force max component initial, final = 1.01859 5.64129e-11 Final line search alpha, max atom move = 1 5.64129e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.443 | 23.443 | 23.443 | 0.0 | 90.17 Neigh | 0.88156 | 0.88156 | 0.88156 | 0.0 | 3.39 Comm | 0.45568 | 0.45568 | 0.45568 | 0.0 | 1.75 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.01 Other | | 1.217 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217778 -491.51676 -491.51676 -190.10209 42.443613 281.53979 -894.28967 -491.51676 0 1217800 -491.51834 -491.51834 40.690338 97.294305 21.80453 2.9721781 -491.51834 0 1217900 -491.51857 -491.51857 -0.55435048 1.0304207 -4.5077339 1.8142618 -491.51857 0 1218000 -491.51857 -491.51857 0.16016647 1.4957256 -1.6171643 0.60193817 -491.51857 0 1218100 -491.51857 -491.51857 0.37381279 0.56749049 0.03945388 0.51449401 -491.51857 0 1218200 -491.51857 -491.51857 0.45265293 0.45398036 0.51030358 0.39367487 -491.51857 0 1218300 -491.51857 -491.51857 -0.014174112 0.041712704 -0.053461263 -0.030773778 -491.51857 0 1218400 -491.51857 -491.51857 -0.023755726 0.0251042 -0.13305997 0.036688588 -491.51857 0 1218500 -491.51857 -491.51857 -0.03157692 -0.17865846 0.078150068 0.0057776318 -491.51857 0 1218600 -491.51857 -491.51857 0.00048254812 0.001420079 -0.00012723181 0.00015479719 -491.51857 0 1218700 -491.51857 -491.51857 1.351307e-06 5.4723332e-07 2.9411283e-06 5.6555935e-07 -491.51857 0 1218800 -491.51857 -491.51857 1.6031867e-08 1.5176831e-08 1.4289738e-08 1.8629032e-08 -491.51857 0 1218868 -491.51857 -491.51857 4.4254954e-09 4.6609483e-10 -2.4622561e-10 1.3056617e-08 -491.51857 0 Loop time of 37.0616 on 1 procs for 1090 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 = -491.51676435 -491.518573756 -491.518573756 Force two-norm initial, final = 0.781867 1.24405e-11 Force max component initial, final = 0.707997 1.0338e-11 Final line search alpha, max atom move = 1 1.0338e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.926 | 33.926 | 33.926 | 0.0 | 91.54 Neigh | 0.61578 | 0.61578 | 0.61578 | 0.0 | 1.66 Comm | 0.70963 | 0.70963 | 0.70963 | 0.0 | 1.91 Output | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.00 Modify | 0.022891 | 0.022891 | 0.022891 | 0.0 | 0.06 Other | | 1.787 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218868 -491.56439 -491.56439 -99.869383 -200.65164 352.33237 -451.28888 -491.56439 0 1218900 -491.56484 -491.56484 17.742645 7.7973384 20.642885 24.787713 -491.56484 0 1219000 -491.56489 -491.56489 13.621895 10.793185 -7.6278688 37.700369 -491.56489 0 1219100 -491.56489 -491.56489 -5.4414043 -4.1918738 -7.7866575 -4.3456815 -491.56489 0 1219200 -491.56489 -491.56489 1.6242948 1.6777234 1.8309724 1.3641886 -491.56489 0 1219300 -491.56489 -491.56489 -0.0048373351 -0.098960694 4.8684713e-05 0.084400004 -491.56489 0 1219400 -491.56489 -491.56489 -0.021512865 0.0035772989 -0.072273401 0.0041575072 -491.56489 0 1219500 -491.56489 -491.56489 0.0022542239 0.01401135 0.0041527114 -0.011401389 -491.56489 0 1219571 -491.56489 -491.56489 0.0074470567 0.026025497 0.034465013 -0.03814934 -491.56489 0 Loop time of 24.1541 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 = -491.564393267 -491.564892559 -491.564892559 Force two-norm initial, final = 0.496354 4.662e-05 Force max component initial, final = 0.357239 3.02007e-05 Final line search alpha, max atom move = 1 3.02007e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.657 | 21.657 | 21.657 | 0.0 | 89.66 Neigh | 0.77742 | 0.77742 | 0.77742 | 0.0 | 3.22 Comm | 0.42902 | 0.42902 | 0.42902 | 0.0 | 1.78 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.01 Other | | 1.289 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219571 -491.56337 -491.56337 5.1591138 -428.65134 417.55895 26.569726 -491.56337 0 1219600 -491.56346 -491.56346 2.9919365 2.9373474 2.7908214 3.2476408 -491.56346 0 1219700 -491.56346 -491.56346 0.93834085 1.9897023 -0.63644618 1.4617665 -491.56346 0 1219800 -491.56346 -491.56346 -0.10090192 -0.61580526 0.2501884 0.062911097 -491.56346 0 1219900 -491.56346 -491.56346 -0.34940694 -0.15199809 -0.43460651 -0.46161623 -491.56346 0 1220000 -491.56346 -491.56346 0.014566585 -0.048093588 0.060638911 0.031154433 -491.56346 0 1220100 -491.56346 -491.56346 0.00033085348 0.0088500914 -0.0023195503 -0.0055379807 -491.56346 0 1220200 -491.56346 -491.56346 9.4797041e-05 0.00017590149 -4.4415593e-06 0.00011293119 -491.56346 0 1220217 -491.56346 -491.56346 -1.0162495e-05 -8.0590958e-06 -1.7878774e-05 -4.5496156e-06 -491.56346 0 Loop time of 21.5558 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.563366112 -491.563461833 -491.563461833 Force two-norm initial, final = 0.475457 3.07831e-08 Force max component initial, final = 0.339299 1.41495e-08 Final line search alpha, max atom move = 1 1.41495e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.047 | 20.047 | 20.047 | 0.0 | 93.00 Neigh | 0.09691 | 0.09691 | 0.09691 | 0.0 | 0.45 Comm | 0.40312 | 0.40312 | 0.40312 | 0.0 | 1.87 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.01 Other | | 1.006 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 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 : 1220217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220217 -491.51832 -491.51832 88.301462 -634.24787 459.99469 439.15757 -491.51832 0 1220300 -491.51887 -491.51887 3.1437951 -15.037759 21.31644 3.1527046 -491.51887 0 1220400 -491.51888 -491.51888 -0.46663519 -0.53420225 -0.32814582 -0.53755749 -491.51888 0 1220500 -491.51888 -491.51888 -0.029223198 -0.012799583 -0.022126874 -0.052743139 -491.51888 0 1220600 -491.51888 -491.51888 0.00034462639 -0.012815083 -0.01177379 0.025622752 -491.51888 0 1220700 -491.51888 -491.51888 -5.6248867e-09 3.9765423e-08 -7.7932799e-08 2.1292716e-08 -491.51888 0 1220758 -491.51888 -491.51888 -1.4373966e-08 7.8852747e-10 -3.91276e-08 -4.7828241e-09 -491.51888 0 Loop time of 18.404 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.518318763 -491.518879733 -491.518879733 Force two-norm initial, final = 0.721817 3.18767e-11 Force max component initial, final = 0.50204 3.09669e-11 Final line search alpha, max atom move = 1 3.09669e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.84 | 16.84 | 16.84 | 0.0 | 91.50 Neigh | 0.37149 | 0.37149 | 0.37149 | 0.0 | 2.02 Comm | 0.33445 | 0.33445 | 0.33445 | 0.0 | 1.82 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.12 Other | | 0.8359 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 1220758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220758 -491.43877 -491.43877 163.99358 -779.47222 480.5628 790.89016 -491.43877 0 1220800 -491.4402 -491.4402 -30.849102 -52.736741 -25.29705 -14.513515 -491.4402 0 1220900 -491.44025 -491.44025 2.2768161 3.6687167 0.66697322 2.4947582 -491.44025 0 1221000 -491.44025 -491.44025 0.24169721 -1.9599737 2.5341907 0.15087461 -491.44025 0 1221100 -491.44025 -491.44025 -0.83136852 -0.62477745 -1.2109645 -0.65836356 -491.44025 0 1221200 -491.44025 -491.44025 0.035273396 -0.0094823621 -0.032658696 0.14796125 -491.44025 0 1221300 -491.44025 -491.44025 0.0014672496 -6.8040922e-05 0.0038370094 0.00063278026 -491.44025 0 1221400 -491.44025 -491.44025 -0.00047749257 0.00020815939 -0.0010064801 -0.00063415696 -491.44025 0 1221500 -491.44025 -491.44025 3.9572673e-07 -1.900027e-06 2.5335848e-06 5.5362236e-07 -491.44025 0 1221557 -491.44025 -491.44025 -3.859332e-10 1.4969869e-10 1.6086834e-09 -2.9161817e-09 -491.44025 0 Loop time of 26.9611 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.438766186 -491.44024961 -491.44024961 Force two-norm initial, final = 0.981624 7.73299e-12 Force max component initial, final = 0.626063 2.30818e-12 Final line search alpha, max atom move = 1 2.30818e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.927 | 24.927 | 24.927 | 0.0 | 92.46 Neigh | 0.39542 | 0.39542 | 0.39542 | 0.0 | 1.47 Comm | 0.32098 | 0.32098 | 0.32098 | 0.0 | 1.19 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 0.01 Other | | 1.315 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 1221557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221557 -491.33675 -491.33675 208.6753 -863.0856 474.27966 1014.8318 -491.33675 0 1221600 -491.33895 -491.33895 -3.8033 34.937502 -56.396072 10.04867 -491.33895 0 1221700 -491.33908 -491.33908 2.5072498 2.858096 3.7820179 0.8816356 -491.33908 0 1221800 -491.33908 -491.33908 0.19029457 -0.25189164 -0.19953585 1.0223112 -491.33908 0 1221900 -491.33908 -491.33908 -0.39721362 -0.42200466 -0.13429015 -0.63534606 -491.33908 0 1222000 -491.33908 -491.33908 0.0046712941 0.003467454 0.0063841954 0.004162233 -491.33908 0 1222100 -491.33908 -491.33908 5.0887703e-06 -1.9294206e-05 4.1291451e-05 -6.7309334e-06 -491.33908 0 1222200 -491.33908 -491.33908 2.8092241e-07 2.466971e-06 -1.2945774e-06 -3.2962638e-07 -491.33908 0 1222224 -491.33908 -491.33908 5.3522674e-09 1.0662536e-08 1.8493897e-08 -1.3099631e-08 -491.33908 0 Loop time of 23.1174 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.336748686 -491.339081422 -491.339081422 Force two-norm initial, final = 1.15303 5.37411e-11 Force max component initial, final = 0.80341 1.46398e-11 Final line search alpha, max atom move = 1 1.46398e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.694 | 20.694 | 20.694 | 0.0 | 89.52 Neigh | 0.92409 | 0.92409 | 0.92409 | 0.0 | 4.00 Comm | 0.39917 | 0.39917 | 0.39917 | 0.0 | 1.73 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.09 Other | | 1.078 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222224 -491.22456 -491.22456 235.92114 -875.90353 449.09189 1134.5751 -491.22456 0 1222300 -491.22729 -491.22729 -2.6560535 -3.8875453 21.717404 -25.79802 -491.22729 0 1222400 -491.22734 -491.22734 0.058757302 -0.069686053 -0.27414444 0.5201024 -491.22734 0 1222500 -491.22734 -491.22734 0.099899493 -0.076924026 -0.39726858 0.77389109 -491.22734 0 1222524 -491.22734 -491.22734 -0.06454419 -0.19119265 -0.015952631 0.01351271 -491.22734 0 Loop time of 10.8469 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 = -491.22455899 -491.227342931 -491.227342931 Force two-norm initial, final = 1.22785 0.000168418 Force max component initial, final = 0.898319 0.000151451 Final line search alpha, max atom move = 1 0.000151451 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4285 | 9.4285 | 9.4285 | 0.0 | 86.92 Neigh | 0.76265 | 0.76265 | 0.76265 | 0.0 | 7.03 Comm | 0.24494 | 0.24494 | 0.24494 | 0.0 | 2.26 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.01 Other | | 0.41 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222524 -491.11315 -491.11315 241.00325 -827.65523 404.53579 1146.1292 -491.11315 0 1222600 -491.11586 -491.11586 -4.0620068 0.027622881 -5.2452951 -6.9683484 -491.11586 0 1222700 -491.11589 -491.11589 -1.9290087 -1.1005046 -5.9799656 1.2934442 -491.11589 0 1222800 -491.11589 -491.11589 0.41541487 1.3399593 2.1069082 -2.2006228 -491.11589 0 1222900 -491.11589 -491.11589 0.13214904 -0.30647387 0.59645068 0.10647033 -491.11589 0 1223000 -491.11589 -491.11589 -0.01343167 -0.025819938 -0.011532481 -0.0029425902 -491.11589 0 1223100 -491.11589 -491.11589 -0.00011265568 -0.00022346219 6.9319565e-06 -0.0001214368 -491.11589 0 1223200 -491.11589 -491.11589 -4.6908336e-08 -9.3643351e-08 2.1929375e-08 -6.9011032e-08 -491.11589 0 1223280 -491.11589 -491.11589 1.3736765e-08 6.4711588e-09 1.522511e-08 1.9514026e-08 -491.11589 0 Loop time of 25.7184 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.113153751 -491.115894224 -491.115894224 Force two-norm initial, final = 1.20371 2.05948e-11 Force max component initial, final = 0.907596 1.54508e-11 Final line search alpha, max atom move = 1 1.54508e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.38 | 23.38 | 23.38 | 0.0 | 90.91 Neigh | 0.54865 | 0.54865 | 0.54865 | 0.0 | 2.13 Comm | 0.52188 | 0.52188 | 0.52188 | 0.0 | 2.03 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.01 Other | | 1.266 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 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 : 1223280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223280 -491.01151 -491.01151 223.02683 -732.10023 343.37702 1057.8037 -491.01151 0 1223300 -491.01354 -491.01354 -61.807603 37.832947 145.34206 -368.59782 -491.01354 0 1223400 -491.01379 -491.01379 11.156157 10.68262 3.2485234 19.537326 -491.01379 0 1223500 -491.0138 -491.0138 -0.90986849 -1.4251832 -0.13107908 -1.1733432 -491.0138 0 1223600 -491.0138 -491.0138 0.018665563 -0.0060581363 -0.5151442 0.57719903 -491.0138 0 1223700 -491.0138 -491.0138 0.0045616552 -0.0045329124 0.0027368927 0.015480985 -491.0138 0 1223800 -491.0138 -491.0138 2.4679194e-05 0.00032552927 -0.00022865052 -2.2841169e-05 -491.0138 0 1223900 -491.0138 -491.0138 6.6797524e-06 6.7168737e-07 1.1518522e-05 7.8490477e-06 -491.0138 0 1224000 -491.0138 -491.0138 2.5083121e-07 3.0421249e-07 6.7639984e-08 3.8064117e-07 -491.0138 0 1224100 -491.0138 -491.0138 2.3738044e-08 8.143929e-08 -4.9080476e-09 -5.31711e-09 -491.0138 0 1224200 -491.0138 -491.0138 -5.0248047e-09 -3.4583572e-09 -1.2275563e-09 -1.03885e-08 -491.0138 0 1224272 -491.0138 -491.0138 -9.6306948e-09 -9.0090726e-09 -1.3455891e-08 -6.4271211e-09 -491.0138 0 Loop time of 34.1233 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.011514497 -491.013796867 -491.013796867 Force two-norm initial, final = 1.09089 1.80608e-11 Force max component initial, final = 0.837776 1.0657e-11 Final line search alpha, max atom move = 1 1.0657e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.729 | 30.729 | 30.729 | 0.0 | 90.05 Neigh | 1.0271 | 1.0271 | 1.0271 | 0.0 | 3.01 Comm | 0.56569 | 0.56569 | 0.56569 | 0.0 | 1.66 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.022871 | 0.022871 | 0.022871 | 0.0 | 0.07 Other | | 1.778 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224272 -490.92652 -490.92652 184.90395 -603.16917 272.49417 885.38684 -490.92652 0 1224300 -490.928 -490.928 23.290546 9.1638147 126.26768 -65.559858 -490.928 0 1224400 -490.92811 -490.92811 -0.042544087 -0.16816518 5.1295084 -5.0889755 -490.92811 0 1224500 -490.92811 -490.92811 -0.35146381 0.042735232 0.23702287 -1.3341495 -490.92811 0 1224600 -490.92811 -490.92811 -0.084410765 -0.2257321 -0.12459253 0.097092338 -490.92811 0 1224700 -490.92811 -490.92811 0.12665923 -0.33908806 0.41979709 0.29926866 -490.92811 0 1224800 -490.92811 -490.92811 0.0046089777 0.010531843 0.0047006599 -0.0014055695 -490.92811 0 1224900 -490.92811 -490.92811 7.0099768e-05 5.3768126e-05 2.7302242e-05 0.00012922893 -490.92811 0 1225000 -490.92811 -490.92811 4.8030698e-08 2.2051644e-07 -3.1698486e-07 2.4056052e-07 -490.92811 0 1225100 -490.92811 -490.92811 1.5534424e-08 1.1838809e-08 -8.860207e-09 4.362467e-08 -490.92811 0 Loop time of 28.1422 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 = -490.926517662 -490.928110523 -490.928110523 Force two-norm initial, final = 0.906414 3.67463e-11 Force max component initial, final = 0.701321 3.45523e-11 Final line search alpha, max atom move = 1 3.45523e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.738 | 25.738 | 25.738 | 0.0 | 91.46 Neigh | 0.52392 | 0.52392 | 0.52392 | 0.0 | 1.86 Comm | 0.43717 | 0.43717 | 0.43717 | 0.0 | 1.55 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0019462 | 0.0019462 | 0.0019462 | 0.0 | 0.01 Other | | 1.441 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225100 -490.863 -490.863 139.32505 -444.50351 194.76688 667.71179 -490.863 0 1225200 -490.8639 -490.8639 2.1065887 -1.4813573 -1.2757057 9.0768291 -490.8639 0 1225300 -490.8639 -490.8639 0.7057638 0.15450883 1.4270194 0.53576315 -490.8639 0 1225400 -490.8639 -490.8639 0.043607365 -0.034342469 0.27108161 -0.10591705 -490.8639 0 1225500 -490.8639 -490.8639 0.03540684 -0.0048226539 0.029029858 0.082013317 -490.8639 0 1225600 -490.8639 -490.8639 6.9144913e-06 -4.76274e-05 9.7262396e-05 -2.8891522e-05 -490.8639 0 1225700 -490.8639 -490.8639 -1.6361766e-08 -2.4287047e-08 -1.0487197e-08 -1.4311053e-08 -490.8639 0 1225777 -490.8639 -490.8639 -4.4717618e-09 -1.0538486e-08 -3.4538584e-09 5.770592e-10 -490.8639 0 Loop time of 22.7888 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 = -490.863004572 -490.863900454 -490.863900454 Force two-norm initial, final = 0.67708 9.66702e-12 Force max component initial, final = 0.528961 8.35051e-12 Final line search alpha, max atom move = 1 8.35051e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.099 | 21.099 | 21.099 | 0.0 | 92.58 Neigh | 0.3019 | 0.3019 | 0.3019 | 0.0 | 1.32 Comm | 0.31145 | 0.31145 | 0.31145 | 0.0 | 1.37 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.01 Other | | 1.075 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 1225777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225777 -490.82421 -490.82421 86.183337 -266.81695 117.55328 407.81368 -490.82421 0 1225800 -490.82451 -490.82451 -17.139299 -10.866923 -47.981716 7.4307434 -490.82451 0 1225900 -490.82455 -490.82455 -1.0192228 -2.3290434 3.384623 -4.1132481 -490.82455 0 1226000 -490.82455 -490.82455 -1.2924181 0.96620233 -3.0484257 -1.795031 -490.82455 0 1226100 -490.82455 -490.82455 0.096901796 -0.069160009 0.43697494 -0.077109541 -490.82455 0 1226200 -490.82455 -490.82455 -0.022061827 -0.012147269 -0.034818229 -0.019219983 -490.82455 0 1226300 -490.82455 -490.82455 -0.0020689561 -0.0023909017 -0.00021392019 -0.0036020465 -490.82455 0 1226400 -490.82455 -490.82455 -0.00059482499 0.00022220969 -0.0024082848 0.0004016001 -490.82455 0 1226500 -490.82455 -490.82455 1.1706847e-07 1.0622936e-08 -4.3997528e-08 3.8458001e-07 -490.82455 0 1226547 -490.82455 -490.82455 -1.0543873e-08 -5.573597e-07 1.0191347e-06 -4.9340659e-07 -490.82455 0 Loop time of 26.036 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.824211623 -490.824553216 -490.824553216 Force two-norm initial, final = 0.411702 1.66148e-09 Force max component initial, final = 0.323099 8.07441e-10 Final line search alpha, max atom move = 1 8.07441e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.822 | 23.822 | 23.822 | 0.0 | 91.50 Neigh | 0.44191 | 0.44191 | 0.44191 | 0.0 | 1.70 Comm | 0.54433 | 0.54433 | 0.54433 | 0.0 | 2.09 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 0.01 Other | | 1.226 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 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 : 1226547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226547 -490.81195 -490.81195 28.918886 -81.409262 37.685381 130.48054 -490.81195 0 1226600 -490.812 -490.812 0.89134887 2.9165109 1.0059389 -1.2484031 -490.812 0 1226700 -490.812 -490.812 0.84407052 2.910683 1.9801453 -2.3586168 -490.812 0 1226800 -490.812 -490.812 -0.027558355 0.057422538 0.11925629 -0.25935389 -490.812 0 1226900 -490.812 -490.812 0.0063738894 -0.044563482 0.02329996 0.04038519 -490.812 0 1227000 -490.812 -490.812 7.4067581e-08 9.3731238e-09 9.0064059e-08 1.2276556e-07 -490.812 0 1227100 -490.812 -490.812 3.4070308e-08 1.3389414e-08 5.4453292e-08 3.4368217e-08 -490.812 0 1227200 -490.812 -490.812 -1.6562367e-08 1.7011383e-09 -3.7981577e-08 -1.3406663e-08 -490.812 0 1227286 -490.812 -490.812 -4.9556997e-10 2.4097315e-09 -4.8411179e-09 9.4467648e-10 -490.812 0 Loop time of 24.593 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.811954117 -490.811999716 -490.811999716 Force two-norm initial, final = 0.131574 4.96477e-12 Force max component initial, final = 0.103382 3.83572e-12 Final line search alpha, max atom move = 1 3.83572e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.092 | 23.092 | 23.092 | 0.0 | 93.90 Neigh | 0.07654 | 0.07654 | 0.07654 | 0.0 | 0.31 Comm | 0.47498 | 0.47498 | 0.47498 | 0.0 | 1.93 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.09 Other | | 0.927 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 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 : 1227286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227286 -490.82677 -490.82677 -30.194682 102.06722 -43.675756 -148.97551 -490.82677 0 1227300 -490.82682 -490.82682 12.811766 11.908733 13.836714 12.689851 -490.82682 0 1227400 -490.82683 -490.82683 -3.1445289 -3.3213609 -6.3265167 0.21429085 -490.82683 0 1227500 -490.82683 -490.82683 1.0547487 0.6839019 1.0536538 1.4266903 -490.82683 0 1227600 -490.82683 -490.82683 0.0054267306 0.020695339 -0.012861669 0.0084465216 -490.82683 0 1227700 -490.82683 -490.82683 0.00057865834 0.00011653417 0.00022732898 0.0013921119 -490.82683 0 1227800 -490.82683 -490.82683 -5.3697602e-08 -5.0074162e-08 -2.8995893e-08 -8.202275e-08 -490.82683 0 1227832 -490.82683 -490.82683 1.2345715e-08 1.4140869e-09 -7.8560274e-09 4.3479087e-08 -490.82683 0 Loop time of 18.199 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 = -490.826772675 -490.826830605 -490.826830605 Force two-norm initial, final = 0.153864 5.87483e-11 Force max component initial, final = 0.118038 3.44503e-11 Final line search alpha, max atom move = 1 3.44503e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.628 | 16.628 | 16.628 | 0.0 | 91.37 Neigh | 0.16518 | 0.16518 | 0.16518 | 0.0 | 0.91 Comm | 0.42183 | 0.42183 | 0.42183 | 0.0 | 2.32 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.01 Other | | 0.9829 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227832 -490.86799 -490.86799 -87.193936 282.32954 -122.02108 -421.89027 -490.86799 0 1227900 -490.86836 -490.86836 15.334664 7.4233958 1.0344575 37.546139 -490.86836 0 1228000 -490.86836 -490.86836 -0.40038037 -2.0556128 3.1508407 -2.296369 -490.86836 0 1228100 -490.86836 -490.86836 -0.21398554 3.652848 -1.9571722 -2.3376324 -490.86836 0 1228200 -490.86836 -490.86836 0.30398605 -0.84640699 1.5826044 0.17576078 -490.86836 0 1228300 -490.86836 -490.86836 0.00053133075 0.00098767126 0.0018926531 -0.0012863321 -490.86836 0 1228400 -490.86836 -490.86836 0.00012289439 -0.00031647858 -0.00039953649 0.0010846982 -490.86836 0 1228500 -490.86836 -490.86836 1.4415168e-07 4.4322935e-07 4.0016251e-07 -4.1093683e-07 -490.86836 0 1228600 -490.86836 -490.86836 1.8765743e-08 -5.1568778e-08 4.428862e-08 6.3577387e-08 -490.86836 0 1228700 -490.86836 -490.86836 6.4995279e-09 1.2115615e-09 -1.4570643e-08 3.2857665e-08 -490.86836 0 1228731 -490.86836 -490.86836 1.0036147e-09 1.571863e-09 2.5090459e-09 -1.0700649e-09 -490.86836 0 Loop time of 30.4562 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.867987918 -490.868361913 -490.868361913 Force two-norm initial, final = 0.428633 3.84842e-12 Force max component initial, final = 0.33427 1.98793e-12 Final line search alpha, max atom move = 1 1.98793e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.071 | 28.071 | 28.071 | 0.0 | 92.17 Neigh | 0.54823 | 0.54823 | 0.54823 | 0.0 | 1.80 Comm | 0.46873 | 0.46873 | 0.46873 | 0.0 | 1.54 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.0021491 | 0.0021491 | 0.0021491 | 0.0 | 0.01 Other | | 1.365 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 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 : 1228731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228731 -490.93361 -490.93361 -134.50746 455.0793 -194.97503 -663.62665 -490.93361 0 1228800 -490.93451 -490.93451 36.811983 45.155135 -10.560302 75.841114 -490.93451 0 1228900 -490.93454 -490.93454 0.34739512 0.46764069 -1.8133646 2.3879092 -490.93454 0 1229000 -490.93454 -490.93454 -1.1327381 -1.3317262 0.27564842 -2.3421364 -490.93454 0 1229100 -490.93454 -490.93454 0.2978404 0.63176312 -0.6160732 0.87783129 -490.93454 0 1229200 -490.93454 -490.93454 -0.015643094 -0.017561 -0.012870538 -0.016497745 -490.93454 0 1229300 -490.93454 -490.93454 -9.5957759e-05 -6.8672231e-05 -8.9563317e-05 -0.00012963773 -490.93454 0 1229400 -490.93454 -490.93454 -1.86343e-06 9.3405839e-06 -1.9670901e-06 -1.2963784e-05 -490.93454 0 1229500 -490.93454 -490.93454 -9.9952083e-08 -1.6129877e-07 -4.9884323e-07 3.6028575e-07 -490.93454 0 1229580 -490.93454 -490.93454 -4.8628823e-10 -1.3085155e-08 1.4243536e-09 1.0201937e-08 -490.93454 0 Loop time of 28.8066 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.933609832 -490.934536684 -490.934536684 Force two-norm initial, final = 0.679139 2.17559e-11 Force max component initial, final = 0.525771 1.03645e-11 Final line search alpha, max atom move = 1 1.03645e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.451 | 26.451 | 26.451 | 0.0 | 91.82 Neigh | 0.5193 | 0.5193 | 0.5193 | 0.0 | 1.80 Comm | 0.5242 | 0.5242 | 0.5242 | 0.0 | 1.82 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 0.01 Other | | 1.31 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 1229580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229580 -491.02021 -491.02021 -181.31995 597.25458 -266.55699 -874.65743 -491.02021 0 1229600 -491.02158 -491.02158 -51.668347 -92.579519 -146.43845 84.012931 -491.02158 0 1229700 -491.02182 -491.02182 -8.7463933 3.4632685 7.6117315 -37.31418 -491.02182 0 1229800 -491.02182 -491.02182 -0.014448175 -0.10089234 0.035362213 0.022185603 -491.02182 0 1229900 -491.02182 -491.02182 0.028166619 0.011796587 0.22072796 -0.14802469 -491.02182 0 1230000 -491.02182 -491.02182 -0.00064694306 0.00015440986 -0.00029114068 -0.0018040984 -491.02182 0 1230100 -491.02182 -491.02182 7.7878484e-08 2.3128731e-07 -6.8566367e-08 7.0914515e-08 -491.02182 0 1230125 -491.02182 -491.02182 -7.154567e-07 -2.6805791e-07 -3.9814345e-07 -1.4801687e-06 -491.02182 0 Loop time of 19.9814 on 1 procs for 545 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.020212563 -491.021824474 -491.021824474 Force two-norm initial, final = 0.895288 1.23834e-09 Force max component initial, final = 0.692902 1.17269e-09 Final line search alpha, max atom move = 1 1.17269e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.598 | 17.598 | 17.598 | 0.0 | 88.07 Neigh | 0.97257 | 0.97257 | 0.97257 | 0.0 | 4.87 Comm | 0.43295 | 0.43295 | 0.43295 | 0.0 | 2.17 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.038027 | 0.038027 | 0.038027 | 0.0 | 0.19 Other | | 0.9391 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230125 -491.12272 -491.12272 -212.51082 720.87696 -331.55907 -1026.8504 -491.12272 0 1230200 -491.12494 -491.12494 34.029925 14.553878 12.955361 74.580536 -491.12494 0 1230300 -491.12497 -491.12497 -4.233412 -5.0761515 -6.5207624 -1.1033221 -491.12497 0 1230400 -491.12497 -491.12497 -1.6253569 -0.4964997 -3.4734653 -0.90610562 -491.12497 0 1230500 -491.12498 -491.12498 -0.36878454 -0.47315786 -0.91271707 0.27952131 -491.12498 0 1230600 -491.12498 -491.12498 -0.0023487708 0.012951908 -0.0019117418 -0.018086478 -491.12498 0 1230700 -491.12498 -491.12498 -0.00019556102 -0.00033030239 -0.00028272602 2.6345363e-05 -491.12498 0 1230733 -491.12498 -491.12498 0.00017004476 0.0002255765 3.5549492e-06 0.00028100283 -491.12498 0 Loop time of 20.8076 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.122720342 -491.12497521 -491.12497521 Force two-norm initial, final = 1.06287 2.8635e-07 Force max component initial, final = 0.813371 2.22609e-07 Final line search alpha, max atom move = 1 2.22609e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.031 | 19.031 | 19.031 | 0.0 | 91.46 Neigh | 0.63245 | 0.63245 | 0.63245 | 0.0 | 3.04 Comm | 0.44305 | 0.44305 | 0.44305 | 0.0 | 2.13 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.11 Other | | 0.6793 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230733 -491.2341 -491.2341 -231.63975 795.28208 -389.84397 -1100.3574 -491.2341 0 1230800 -491.23671 -491.23671 17.659358 16.473402 -8.2228037 44.727476 -491.23671 0 1230900 -491.23677 -491.23677 1.0814162 2.1538231 1.3583867 -0.26796124 -491.23677 0 1231000 -491.23677 -491.23677 -0.53325117 -0.82727313 -0.19974702 -0.57273335 -491.23677 0 1231100 -491.23677 -491.23677 -0.0051033834 -0.021800049 -0.016536069 0.023025969 -491.23677 0 1231200 -491.23677 -491.23677 -2.1901091e-06 -0.0001552558 0.00020192323 -5.3237764e-05 -491.23677 0 1231300 -491.23677 -491.23677 2.312373e-08 1.7298549e-07 -1.6531544e-08 -8.7082758e-08 -491.23677 0 1231400 -491.23677 -491.23677 -1.8732601e-09 6.2981759e-10 -7.6200088e-09 1.370411e-09 -491.23677 0 1231429 -491.23677 -491.23677 -2.0027823e-08 -1.5651015e-08 -2.1482426e-08 -2.2950028e-08 -491.23677 0 Loop time of 23.7003 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 = -491.234098289 -491.236767179 -491.236767179 Force two-norm initial, final = 1.15619 2.86064e-11 Force max component initial, final = 0.871476 1.81786e-11 Final line search alpha, max atom move = 1 1.81786e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.379 | 21.379 | 21.379 | 0.0 | 90.21 Neigh | 0.5634 | 0.5634 | 0.5634 | 0.0 | 2.38 Comm | 0.59944 | 0.59944 | 0.59944 | 0.0 | 2.53 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.01 Other | | 1.156 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 1231429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231429 -491.3453 -491.3453 -226.38056 832.98148 -430.41034 -1081.7128 -491.3453 0 1231500 -491.34791 -491.34791 -16.859208 -26.93196 -67.269151 43.623485 -491.34791 0 1231600 -491.34796 -491.34796 0.022691394 -0.19494784 -0.29289581 0.55591784 -491.34796 0 1231700 -491.34796 -491.34796 -1.0211966 -0.6744897 -1.3411017 -1.0479985 -491.34796 0 1231800 -491.34796 -491.34796 -0.75819279 -0.59136363 -0.63905223 -1.0441625 -491.34796 0 1231900 -491.34796 -491.34796 -0.0023135491 0.0023721335 -0.0011796247 -0.0081331562 -491.34796 0 1232000 -491.34796 -491.34796 -0.0035100782 -0.0032863848 -0.002691846 -0.0045520039 -491.34796 0 1232100 -491.34796 -491.34796 -2.9146016e-05 8.3938232e-05 5.667581e-05 -0.00022805209 -491.34796 0 1232200 -491.34796 -491.34796 1.7148352e-07 1.6432922e-07 1.8541817e-07 1.6470319e-07 -491.34796 0 1232300 -491.34796 -491.34796 8.1357685e-09 3.085821e-09 1.0026377e-08 1.1295108e-08 -491.34796 0 1232325 -491.34796 -491.34796 2.0281918e-08 2.1262696e-08 -1.3050756e-08 5.2633813e-08 -491.34796 0 Loop time of 30.688 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.345296012 -491.347963387 -491.347963387 Force two-norm initial, final = 1.17007 4.64898e-11 Force max component initial, final = 0.856583 4.16851e-11 Final line search alpha, max atom move = 1 4.16851e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.462 | 27.462 | 27.462 | 0.0 | 89.49 Neigh | 1.0656 | 1.0656 | 1.0656 | 0.0 | 3.47 Comm | 0.57884 | 0.57884 | 0.57884 | 0.0 | 1.89 Output | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.00 Modify | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 0.01 Other | | 1.579 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232325 -491.44535 -491.44535 -201.89859 820.39665 -456.46389 -969.62853 -491.44535 0 1232400 -491.44754 -491.44754 6.4405193 6.8700855 6.0205277 6.4309446 -491.44754 0 1232500 -491.44755 -491.44755 -2.8532317 4.7215539 -2.3750073 -10.906242 -491.44755 0 1232600 -491.44756 -491.44756 0.41714337 1.0552312 0.26188746 -0.06568854 -491.44756 0 1232700 -491.44756 -491.44756 0.20870636 0.24259305 0.29391254 0.089613475 -491.44756 0 1232800 -491.44756 -491.44756 -0.0048221672 -0.0039831558 -0.005525067 -0.0049582787 -491.44756 0 1232900 -491.44756 -491.44756 -0.00010274942 -9.4718397e-05 -0.00019932856 -1.4201312e-05 -491.44756 0 1233000 -491.44756 -491.44756 -1.8533355e-07 5.5272406e-06 8.8028033e-07 -6.9635216e-06 -491.44756 0 1233100 -491.44756 -491.44756 -2.7074765e-08 -1.1209412e-07 3.8853346e-08 -7.9835256e-09 -491.44756 0 1233186 -491.44756 -491.44756 -1.3506484e-08 -1.4654753e-08 -1.5508634e-09 -2.4313837e-08 -491.44756 0 Loop time of 29.0894 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.445352967 -491.447555688 -491.447555688 Force two-norm initial, final = 1.09987 2.36236e-11 Force max component initial, final = 0.767717 1.92533e-11 Final line search alpha, max atom move = 1 1.92533e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.754 | 26.754 | 26.754 | 0.0 | 91.97 Neigh | 0.60906 | 0.60906 | 0.60906 | 0.0 | 2.09 Comm | 0.56666 | 0.56666 | 0.56666 | 0.0 | 1.95 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.0020261 | 0.0020261 | 0.0020261 | 0.0 | 0.01 Other | | 1.157 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233186 -491.52222 -491.52222 -152.70425 747.36401 -464.39441 -741.08235 -491.52222 0 1233200 -491.52332 -491.52332 95.20071 144.54534 61.861897 79.194895 -491.52332 0 1233300 -491.52358 -491.52358 2.9267521 0.7289804 7.5960312 0.45524487 -491.52358 0 1233400 -491.52358 -491.52358 -0.77828674 -2.1385066 1.7352843 -1.9316379 -491.52358 0 1233500 -491.52358 -491.52358 -0.32867218 -0.037185059 -0.30004181 -0.64878969 -491.52358 0 1233600 -491.52358 -491.52358 0.012764233 -0.00026375529 0.040998656 -0.0024422028 -491.52358 0 1233700 -491.52358 -491.52358 8.0930668e-05 5.0657308e-05 1.0935109e-05 0.00018119959 -491.52358 0 1233800 -491.52358 -491.52358 2.8935702e-09 4.2337156e-09 -5.257356e-08 5.7020555e-08 -491.52358 0 1233900 -491.52358 -491.52358 1.106643e-08 4.5334186e-08 1.6825747e-08 -2.8960642e-08 -491.52358 0 1234000 -491.52358 -491.52358 1.973603e-08 7.8835764e-09 3.411285e-08 1.7211662e-08 -491.52358 0 1234003 -491.52358 -491.52358 1.3368687e-09 1.0900552e-09 9.3711677e-10 1.9834342e-09 -491.52358 0 Loop time of 27.5736 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.522218928 -491.523581046 -491.523581046 Force two-norm initial, final = 0.932578 4.0798e-12 Force max component initial, final = 0.591663 1.57038e-12 Final line search alpha, max atom move = 1 1.57038e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.207 | 25.207 | 25.207 | 0.0 | 91.42 Neigh | 0.66258 | 0.66258 | 0.66258 | 0.0 | 2.40 Comm | 0.48411 | 0.48411 | 0.48411 | 0.0 | 1.76 Output | 0.020896 | 0.020896 | 0.020896 | 0.0 | 0.08 Modify | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 0.01 Other | | 1.197 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 1234003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234003 -491.56416 -491.56416 -79.303956 607.88828 -448.47524 -397.32491 -491.56416 0 1234100 -491.56464 -491.56464 2.7471339 2.9061398 2.9427654 2.3924963 -491.56464 0 1234200 -491.56464 -491.56464 -0.46912353 0.58435989 -2.2752106 0.28348014 -491.56464 0 1234300 -491.56464 -491.56464 -0.57947365 0.17994555 -0.45806585 -1.4603006 -491.56464 0 1234400 -491.56464 -491.56464 0.0023114426 -0.014057428 -0.0069154945 0.027907251 -491.56464 0 1234500 -491.56464 -491.56464 -0.00032825928 0.0018807443 -0.0014207697 -0.0014447525 -491.56464 0 1234600 -491.56464 -491.56464 4.2167714e-07 -2.2165989e-05 1.5155719e-05 8.2753013e-06 -491.56464 0 1234690 -491.56464 -491.56464 -8.2648958e-08 -2.629514e-08 -1.5208527e-07 -6.9566465e-08 -491.56464 0 Loop time of 22.9184 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.564159721 -491.564644475 -491.564644475 Force two-norm initial, final = 0.685021 1.59064e-10 Force max component initial, final = 0.4812 1.20408e-10 Final line search alpha, max atom move = 1 1.20408e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.179 | 21.179 | 21.179 | 0.0 | 92.41 Neigh | 0.25466 | 0.25466 | 0.25466 | 0.0 | 1.11 Comm | 0.27515 | 0.27515 | 0.27515 | 0.0 | 1.20 Output | 0.020761 | 0.020761 | 0.020761 | 0.0 | 0.09 Modify | 0.022077 | 0.022077 | 0.022077 | 0.0 | 0.10 Other | | 1.167 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 1234690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234690 -491.56188 -491.56188 6.0967411 411.77535 -410.45257 16.967448 -491.56188 0 1234700 -491.56196 -491.56196 -8.0788273 -7.5520974 -2.3850118 -14.299373 -491.56196 0 1234800 -491.56197 -491.56197 2.6403286 3.2924353 1.2325537 3.3959968 -491.56197 0 1234900 -491.56197 -491.56197 0.082947012 0.58314734 1.4924578 -1.8267641 -491.56197 0 1235000 -491.56197 -491.56197 0.077944089 0.0044318506 0.12520099 0.10419943 -491.56197 0 1235100 -491.56197 -491.56197 0.0028569059 0.0035768231 3.6328036e-05 0.0049575666 -491.56197 0 1235200 -491.56197 -491.56197 0.0011539261 0.00058421072 0.0013781428 0.0014994247 -491.56197 0 1235300 -491.56197 -491.56197 0.00021619198 0.00020652248 0.00025421255 0.00018784091 -491.56197 0 1235400 -491.56197 -491.56197 2.4883103e-06 3.2812192e-05 1.7008919e-05 -4.2356181e-05 -491.56197 0 1235500 -491.56197 -491.56197 8.7266054e-09 5.200629e-08 2.2379538e-08 -4.8206012e-08 -491.56197 0 1235581 -491.56197 -491.56197 -1.6219087e-09 -1.2357072e-08 -5.514502e-09 1.3005848e-08 -491.56197 0 Loop time of 29.573 on 1 procs for 891 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.561876752 -491.561968865 -491.561968865 Force two-norm initial, final = 0.461782 1.54843e-11 Force max component initial, final = 0.325943 1.02949e-11 Final line search alpha, max atom move = 1 1.02949e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.459 | 27.459 | 27.459 | 0.0 | 92.85 Neigh | 0.23078 | 0.23078 | 0.23078 | 0.0 | 0.78 Comm | 0.60609 | 0.60609 | 0.60609 | 0.0 | 2.05 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0020924 | 0.0020924 | 0.0020924 | 0.0 | 0.01 Other | | 1.275 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235581 -491.51085 -491.51085 105.33922 174.0263 -354.58385 496.5752 -491.51085 0 1235600 -491.51135 -491.51135 4.4922015 -5.9223182 31.264631 -11.865708 -491.51135 0 1235700 -491.51144 -491.51144 -1.7090649 1.1200945 -3.1296176 -3.1176715 -491.51144 0 1235800 -491.51144 -491.51144 -0.28802743 3.2471912 0.14915733 -4.2604308 -491.51144 0 1235900 -491.51144 -491.51144 -0.078948408 -0.86669719 0.76873599 -0.13888403 -491.51144 0 1236000 -491.51144 -491.51144 -0.1403961 -0.07054957 -0.15248787 -0.19815086 -491.51144 0 1236100 -491.51144 -491.51144 -0.021847439 0.047866903 -0.083568357 -0.029840864 -491.51144 0 1236200 -491.51144 -491.51144 -0.12592534 -0.14386812 -0.10605121 -0.12785668 -491.51144 0 1236300 -491.51144 -491.51144 0.0012448824 0.019034229 -0.0081110801 -0.0071885011 -491.51144 0 1236400 -491.51144 -491.51144 8.986849e-06 2.5776116e-05 -2.1472967e-06 3.3317279e-06 -491.51144 0 1236457 -491.51144 -491.51144 1.7301938e-08 -3.1321576e-08 -2.1093623e-08 1.0432101e-07 -491.51144 0 Loop time of 29.3002 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 = energy tolerance Energy initial, next-to-last, final = -491.510850042 -491.51143737 -491.51143737 Force two-norm initial, final = 0.521201 9.07588e-11 Force max component initial, final = 0.393068 8.25705e-11 Final line search alpha, max atom move = 1 8.25705e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.891 | 26.891 | 26.891 | 0.0 | 91.78 Neigh | 0.32153 | 0.32153 | 0.32153 | 0.0 | 1.10 Comm | 0.4467 | 0.4467 | 0.4467 | 0.0 | 1.52 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0020523 | 0.0020523 | 0.0020523 | 0.0 | 0.01 Other | | 1.639 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9223 ave 9223 max 9223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 1236457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236457 -491.41268 -491.41268 200.4518 -71.303721 -287.15636 959.81547 -491.41268 0 1236500 -491.41456 -491.41456 -42.603017 -46.353872 12.389904 -93.845083 -491.41456 0 1236600 -491.41469 -491.41469 0.59824418 2.5390368 0.79809494 -1.5423991 -491.41469 0 1236700 -491.41469 -491.41469 -0.082667997 0.081501991 -0.30078745 -0.028718531 -491.41469 0 1236800 -491.41469 -491.41469 -0.11271892 0.23845673 0.13809305 -0.71470653 -491.41469 0 1236900 -491.41469 -491.41469 -0.00024651133 -0.0067519296 -0.0033232621 0.0093356576 -491.41469 0 1236983 -491.41469 -491.41469 -6.1760289e-07 9.2864406e-06 -1.0783899e-05 -3.5535027e-07 -491.41469 0 Loop time of 17.98 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.412678207 -491.414689213 -491.414689213 Force two-norm initial, final = 0.83766 1.31783e-08 Force max component initial, final = 0.759795 8.53819e-09 Final line search alpha, max atom move = 1 8.53819e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.118 | 16.118 | 16.118 | 0.0 | 89.65 Neigh | 0.56262 | 0.56262 | 0.56262 | 0.0 | 3.13 Comm | 0.28267 | 0.28267 | 0.28267 | 0.0 | 1.57 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.01 Other | | 1.015 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236983 -491.27471 -491.27471 290.78534 -300.70521 -212.19226 1385.2535 -491.27471 0 1237000 -491.27807 -491.27807 30.199881 -100.29878 230.11847 -39.220044 -491.27807 0 1237100 -491.27868 -491.27868 -9.1528913 4.4297786 -39.360867 7.4724142 -491.27868 0 1237200 -491.27869 -491.27869 3.1347504 5.405539 4.0531967 -0.054484516 -491.27869 0 1237300 -491.27869 -491.27869 -0.0057669217 0.024026731 0.03186806 -0.073195557 -491.27869 0 1237400 -491.27869 -491.27869 0.00088591159 0.0017394638 0.0019669667 -0.0010486957 -491.27869 0 1237500 -491.27869 -491.27869 2.0865205e-07 2.5091782e-06 8.6644334e-07 -2.7496655e-06 -491.27869 0 1237600 -491.27869 -491.27869 1.2486522e-08 3.5850652e-09 -2.0806618e-09 3.5955161e-08 -491.27869 0 1237700 -491.27869 -491.27869 2.6212333e-09 1.8363125e-08 -1.6710263e-08 6.2108375e-09 -491.27869 0 1237711 -491.27869 -491.27869 2.8626228e-09 2.6731631e-09 2.6995309e-09 3.2151743e-09 -491.27869 0 Loop time of 24.7098 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.274705299 -491.278694922 -491.278694922 Force two-norm initial, final = 1.19469 6.1156e-12 Force max component initial, final = 1.0967 2.54501e-12 Final line search alpha, max atom move = 1 2.54501e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.367 | 22.367 | 22.367 | 0.0 | 90.52 Neigh | 0.67093 | 0.67093 | 0.67093 | 0.0 | 2.72 Comm | 0.49247 | 0.49247 | 0.49247 | 0.0 | 1.99 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.00174 | 0.00174 | 0.00174 | 0.0 | 0.01 Other | | 1.177 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237711 -491.10826 -491.10826 353.77597 -498.84862 -143.14281 1703.3193 -491.10826 0 1237800 -491.11407 -491.11407 -5.4617841 18.903052 9.2610585 -44.549463 -491.11407 0 1237900 -491.11412 -491.11412 -2.0110506 -3.996772 1.7836134 -3.8199931 -491.11412 0 1238000 -491.11412 -491.11412 -0.96633799 -0.20905589 -1.0242836 -1.6656745 -491.11412 0 1238100 -491.11412 -491.11412 0.28041117 0.70090779 0.51529444 -0.37496871 -491.11412 0 1238200 -491.11412 -491.11412 0.0084096009 0.0054530695 0.028266492 -0.0084907587 -491.11412 0 1238300 -491.11412 -491.11412 5.5610009e-05 0.00037232346 -0.00024327382 3.7780387e-05 -491.11412 0 1238400 -491.11412 -491.11412 3.9085833e-07 8.1940655e-07 -1.0154779e-06 1.3686464e-06 -491.11412 0 1238500 -491.11412 -491.11412 6.876938e-08 1.2176621e-07 7.1361988e-08 1.3179943e-08 -491.11412 0 1238546 -491.11412 -491.11412 1.1664984e-07 5.1964348e-08 2.6719545e-07 3.0789716e-08 -491.11412 0 Loop time of 28.7505 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.10825769 -491.114122388 -491.114122388 Force two-norm initial, final = 1.48193 2.17846e-10 Force max component initial, final = 1.34874 2.11614e-10 Final line search alpha, max atom move = 1 2.11614e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.61 | 25.61 | 25.61 | 0.0 | 89.08 Neigh | 1.2487 | 1.2487 | 1.2487 | 0.0 | 4.34 Comm | 0.59581 | 0.59581 | 0.59581 | 0.0 | 2.07 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.022381 | 0.022381 | 0.022381 | 0.0 | 0.08 Other | | 1.273 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238546 -490.92606 -490.92606 394.54221 -636.33697 -85.701165 1905.6648 -490.92606 0 1238600 -490.93297 -490.93297 31.404729 -144.36496 267.02259 -28.443442 -490.93297 0 1238700 -490.93317 -490.93317 4.9354858 5.9641454 15.01552 -6.1732082 -490.93317 0 1238800 -490.93317 -490.93317 -1.4802733 1.8470317 -5.3558581 -0.93199331 -490.93317 0 1238900 -490.93317 -490.93317 -0.14864471 -0.13671312 -0.15327495 -0.15594605 -490.93317 0 1239000 -490.93317 -490.93317 0.021158802 0.020193057 0.020718588 0.022564761 -490.93317 0 1239100 -490.93317 -490.93317 -0.0088600451 0.0016293806 -0.017053602 -0.011155913 -490.93317 0 1239200 -490.93317 -490.93317 4.2856761e-05 1.7840293e-05 -6.7204793e-06 0.00011745047 -490.93317 0 1239300 -490.93317 -490.93317 -5.5704e-06 -5.4150976e-06 -5.2524994e-06 -6.043603e-06 -490.93317 0 1239400 -490.93317 -490.93317 8.444017e-08 9.8351336e-08 1.9690189e-07 -4.1932718e-08 -490.93317 0 1239413 -490.93317 -490.93317 7.6227689e-09 1.8391659e-08 6.2186988e-09 -1.7420511e-09 -490.93317 0 Loop time of 29.7742 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.9260626 -490.933170034 -490.933170034 Force two-norm initial, final = 1.67101 1.87129e-11 Force max component initial, final = 1.50929 1.45736e-11 Final line search alpha, max atom move = 1 1.45736e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.611 | 26.611 | 26.611 | 0.0 | 89.38 Neigh | 1.1605 | 1.1605 | 1.1605 | 0.0 | 3.90 Comm | 0.67925 | 0.67925 | 0.67925 | 0.0 | 2.28 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.063253 | 0.063253 | 0.063253 | 0.0 | 0.21 Other | | 1.26 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239413 -490.74013 -490.74013 409.03603 -719.86441 -41.506501 1988.479 -490.74013 0 1239500 -490.74757 -490.74757 31.369948 26.21238 44.769357 23.128107 -490.74757 0 1239600 -490.74763 -490.74763 -0.68348416 -0.53848511 -1.1194937 -0.39247364 -490.74763 0 1239700 -490.74763 -490.74763 0.19925805 -0.31505132 0.58442412 0.32840136 -490.74763 0 1239800 -490.74763 -490.74763 0.017402017 0.014343626 -0.0099163738 0.047778799 -490.74763 0 1239900 -490.74763 -490.74763 0.00098907876 0.0031954721 -0.00014402625 -8.4209552e-05 -490.74763 0 1240000 -490.74763 -490.74763 4.0665782e-06 1.908736e-05 5.2485357e-07 -7.412479e-06 -490.74763 0 1240071 -490.74763 -490.74763 -3.5346106e-07 8.1900607e-08 -5.9855509e-07 -5.437287e-07 -490.74763 0 Loop time of 22.7374 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 = -490.740131437 -490.747628197 -490.747628197 Force two-norm initial, final = 1.75494 1.4652e-09 Force max component initial, final = 1.57527 4.7426e-10 Final line search alpha, max atom move = 1 4.7426e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.108 | 20.108 | 20.108 | 0.0 | 88.44 Neigh | 0.98043 | 0.98043 | 0.98043 | 0.0 | 4.31 Comm | 0.40662 | 0.40662 | 0.40662 | 0.0 | 1.79 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.01 Other | | 1.24 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240071 -490.82109 -490.82109 -158.63427 11.135021 278.42683 -765.46466 -490.82109 0 1240100 -490.82212 -490.82212 -64.962622 -44.477928 -122.74246 -27.667482 -490.82212 0 1240200 -490.82225 -490.82225 -7.7792337 -14.44531 -8.0815265 -0.81086498 -490.82225 0 1240300 -490.82225 -490.82225 0.85557013 0.056499163 2.2739222 0.23628902 -490.82225 0 1240400 -490.82225 -490.82225 1.277739 0.26461832 1.5693032 1.9992955 -490.82225 0 1240500 -490.82225 -490.82225 -0.087085238 -0.18652571 -3.1067504e-05 -0.074698938 -490.82225 0 1240600 -490.82225 -490.82225 -9.3632086e-05 0.00045243028 6.9319761e-05 -0.00080264629 -490.82225 0 1240700 -490.82225 -490.82225 -9.1920668e-07 -5.2058952e-06 -2.729e-06 5.1772752e-06 -490.82225 0 1240800 -490.82225 -490.82225 3.5055828e-10 9.1646493e-08 -8.428666e-08 -6.308158e-09 -490.82225 0 1240900 -490.82225 -490.82225 -1.1894819e-09 -1.0499472e-09 -8.932932e-09 6.4144335e-09 -490.82225 0 1241000 -490.82225 -490.82225 6.974115e-10 -1.2073098e-09 3.8052919e-09 -5.057476e-10 -490.82225 0 1241009 -490.82225 -490.82225 4.0790454e-10 -6.730712e-10 3.4238086e-10 1.554404e-09 -490.82225 0 Loop time of 31.8201 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.821092442 -490.822252993 -490.822252993 Force two-norm initial, final = 0.675455 3.29357e-12 Force max component initial, final = 0.606558 1.23181e-12 Final line search alpha, max atom move = 1 1.23181e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.702 | 28.702 | 28.702 | 0.0 | 90.20 Neigh | 0.86324 | 0.86324 | 0.86324 | 0.0 | 2.71 Comm | 0.61297 | 0.61297 | 0.61297 | 0.0 | 1.93 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.0022073 | 0.0022073 | 0.0022073 | 0.0 | 0.01 Other | | 1.639 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241009 -490.64303 -490.64303 381.7623 -757.90959 40.99278 1862.2037 -490.64303 0 1241100 -490.64947 -490.64947 -32.735745 -31.117796 -9.4013242 -57.688116 -490.64947 0 1241200 -490.64953 -490.64953 13.761155 21.417113 20.002463 -0.13611006 -490.64953 0 1241300 -490.64953 -490.64953 -0.50748823 -5.3729496 2.2389077 1.6115772 -490.64953 0 1241400 -490.64953 -490.64953 -0.071058988 -0.11770215 0.12508229 -0.2205571 -490.64953 0 1241500 -490.64953 -490.64953 -0.051618555 -0.060782639 0.12816225 -0.22223527 -490.64953 0 1241600 -490.64953 -490.64953 -0.003199108 -0.0098793925 0.00085746448 -0.0005753959 -490.64953 0 1241700 -490.64953 -490.64953 -1.8455405e-05 -6.725718e-05 -1.5580207e-05 2.7471171e-05 -490.64953 0 1241800 -490.64953 -490.64953 -8.2525494e-08 6.7545779e-08 -2.8883327e-07 -2.6288992e-08 -490.64953 0 1241812 -490.64953 -490.64953 -1.007784e-09 -1.5335223e-08 3.9229113e-09 8.3889599e-09 -490.64953 0 Loop time of 27.8553 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 = -490.643028579 -490.649532762 -490.649532762 Force two-norm initial, final = 1.6657 2.14945e-11 Force max component initial, final = 1.47546 1.21566e-11 Final line search alpha, max atom move = 1 1.21566e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.011 | 25.011 | 25.011 | 0.0 | 89.79 Neigh | 0.96387 | 0.96387 | 0.96387 | 0.0 | 3.46 Comm | 0.55204 | 0.55204 | 0.55204 | 0.0 | 1.98 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.001864 | 0.001864 | 0.001864 | 0.0 | 0.01 Other | | 1.326 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241812 -490.48315 -490.48315 357.99611 -731.39928 57.626664 1747.761 -490.48315 0 1241900 -490.48871 -490.48871 5.2033682 -23.613785 13.397941 25.825947 -490.48871 0 1242000 -490.48878 -490.48878 0.51134396 -0.24829535 1.0524693 0.72985793 -490.48878 0 1242100 -490.48878 -490.48878 0.27003904 0.84719704 0.10737913 -0.14445905 -490.48878 0 1242200 -490.48878 -490.48878 -0.094188092 -0.1151234 -0.077661491 -0.089779381 -490.48878 0 1242300 -490.48878 -490.48878 -8.1271888e-06 -5.145587e-06 2.5242333e-06 -2.1760213e-05 -490.48878 0 1242400 -490.48878 -490.48878 -1.7454519e-07 -1.431993e-07 -1.1316188e-07 -2.6727439e-07 -490.48878 0 1242434 -490.48878 -490.48878 2.1204669e-08 1.7518377e-08 2.609503e-08 2.0000601e-08 -490.48878 0 Loop time of 21.4752 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.483146354 -490.488777168 -490.488777168 Force two-norm initial, final = 1.56901 4.03386e-11 Force max component initial, final = 1.38513 2.06838e-11 Final line search alpha, max atom move = 1 2.06838e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.2 | 19.2 | 19.2 | 0.0 | 89.41 Neigh | 0.7154 | 0.7154 | 0.7154 | 0.0 | 3.33 Comm | 0.53649 | 0.53649 | 0.53649 | 0.0 | 2.50 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.021843 | 0.021843 | 0.021843 | 0.0 | 0.10 Other | | 1.001 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242434 -490.34243 -490.34243 319.34941 -662.79 62.187557 1558.6507 -490.34243 0 1242500 -490.34672 -490.34672 -55.612961 -23.276511 -105.17345 -38.388924 -490.34672 0 1242600 -490.34682 -490.34682 -1.2120744 -1.3697786 5.7750723 -8.041517 -490.34682 0 1242700 -490.34682 -490.34682 -3.2563592 -1.3947097 -3.1211415 -5.2532265 -490.34682 0 1242800 -490.34682 -490.34682 -0.061311261 0.44649823 0.49708181 -1.1275138 -490.34682 0 1242900 -490.34682 -490.34682 -0.0010636024 -0.010982282 0.01582334 -0.0080318645 -490.34682 0 1243000 -490.34682 -490.34682 -3.3043371e-05 -6.8960307e-05 8.1493258e-05 -0.00011166306 -490.34682 0 1243100 -490.34682 -490.34682 -1.056634e-06 -6.9531365e-07 1.9206839e-06 -4.3952722e-06 -490.34682 0 1243200 -490.34682 -490.34682 -2.363678e-08 -9.3816169e-08 -1.3484709e-07 1.5775292e-07 -490.34682 0 1243300 -490.34682 -490.34682 3.0256159e-08 3.4787416e-08 1.6332336e-08 3.9648727e-08 -490.34682 0 1243360 -490.34682 -490.34682 -7.7644372e-09 -8.5036233e-09 1.1513712e-09 -1.5941059e-08 -490.34682 0 Loop time of 31.5559 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 = -490.342429256 -490.346824208 -490.346824208 Force two-norm initial, final = 1.40185 1.47608e-11 Force max component initial, final = 1.23555 1.26351e-11 Final line search alpha, max atom move = 1 1.26351e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.699 | 28.699 | 28.699 | 0.0 | 90.95 Neigh | 0.79673 | 0.79673 | 0.79673 | 0.0 | 2.52 Comm | 0.65809 | 0.65809 | 0.65809 | 0.0 | 2.09 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.00 Modify | 0.0021749 | 0.0021749 | 0.0021749 | 0.0 | 0.01 Other | | 1.399 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243360 -490.22567 -490.22567 268.898 -561.9304 59.397279 1309.2271 -490.22567 0 1243400 -490.22858 -490.22858 -4.7331943 15.76803 47.56661 -77.534223 -490.22858 0 1243500 -490.22872 -490.22872 -0.83877831 -2.2174102 -8.5607509 8.2618261 -490.22872 0 1243600 -490.22872 -490.22872 -1.0084503 0.046417092 -0.93694155 -2.1348264 -490.22872 0 1243700 -490.22872 -490.22872 0.1989571 0.77506549 -0.13994162 -0.03825258 -490.22872 0 1243800 -490.22872 -490.22872 0.029851015 -0.1554207 0.18587313 0.059100621 -490.22872 0 1243900 -490.22872 -490.22872 0.011985601 -0.0023217069 0.026673228 0.01160528 -490.22872 0 1244000 -490.22872 -490.22872 0.00033518839 -0.00034640836 0.00037431542 0.00097765811 -490.22872 0 1244100 -490.22872 -490.22872 8.667928e-05 0.00012027954 0.0001211196 1.8638701e-05 -490.22872 0 1244200 -490.22872 -490.22872 -2.2627167e-07 -2.8031683e-07 -2.5111079e-07 -1.4738738e-07 -490.22872 0 1244251 -490.22872 -490.22872 3.3620658e-09 3.0141134e-09 1.0530937e-08 -3.4588532e-09 -490.22872 0 Loop time of 30.4103 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 = energy tolerance Energy initial, next-to-last, final = -490.225665599 -490.228719291 -490.228719291 Force two-norm initial, final = 1.17856 1.47057e-11 Force max component initial, final = 1.03806 8.35074e-12 Final line search alpha, max atom move = 1 8.35074e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.64 | 27.64 | 27.64 | 0.0 | 90.89 Neigh | 0.83128 | 0.83128 | 0.83128 | 0.0 | 2.73 Comm | 0.53985 | 0.53985 | 0.53985 | 0.0 | 1.78 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 0.01 Other | | 1.396 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244251 -490.1362 -490.1362 203.37544 -434.63529 43.481108 1001.2805 -490.1362 0 1244300 -490.13793 -490.13793 -6.5405925 10.346946 4.4630052 -34.431729 -490.13793 0 1244400 -490.138 -490.138 0.33440221 -0.41013176 0.6594547 0.75388369 -490.138 0 1244500 -490.138 -490.138 -1.7245341 -2.7505448 0.082702638 -2.50576 -490.138 0 1244600 -490.138 -490.138 -0.43444922 -0.27870101 -0.5616968 -0.46294984 -490.138 0 1244700 -490.138 -490.138 -0.0095593957 0.010853005 -0.0090589994 -0.030472193 -490.138 0 1244800 -490.138 -490.138 0.051626011 0.060927203 0.058255979 0.035694851 -490.138 0 1244866 -490.138 -490.138 -0.00022147646 -0.0077983693 -0.0031570117 0.010290952 -490.138 0 Loop time of 21.2875 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.136199492 -490.138001115 -490.138001115 Force two-norm initial, final = 0.903144 1.06829e-05 Force max component initial, final = 0.794045 8.1605e-06 Final line search alpha, max atom move = 1 8.1605e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.416 | 19.416 | 19.416 | 0.0 | 91.21 Neigh | 0.63991 | 0.63991 | 0.63991 | 0.0 | 3.01 Comm | 0.43364 | 0.43364 | 0.43364 | 0.0 | 2.04 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.01 Other | | 0.7958 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244866 -490.07617 -490.07617 138.27425 -293.51794 30.365423 677.97527 -490.07617 0 1244900 -490.07695 -490.07695 85.938415 40.491064 94.298171 123.02601 -490.07695 0 1245000 -490.077 -490.077 1.008586 -0.83649411 7.5595074 -3.6972553 -490.077 0 1245100 -490.077 -490.077 -0.6239327 -1.2738071 -0.047184681 -0.55080632 -490.077 0 1245200 -490.077 -490.077 -0.91987018 -1.1764458 -0.86754356 -0.71562112 -490.077 0 1245300 -490.077 -490.077 0.026365932 -0.27601398 0.15968821 0.19542357 -490.077 0 1245400 -490.077 -490.077 -0.002880539 -0.0046738218 -0.0017998163 -0.002167979 -490.077 0 1245500 -490.077 -490.077 -5.9450162e-06 6.9889242e-06 0.00013809315 -0.00016291712 -490.077 0 1245504 -490.077 -490.077 3.4997862e-05 2.2283573e-05 -0.000170929 0.00025363901 -490.077 0 Loop time of 21.909 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.076174572 -490.076999158 -490.076999158 Force two-norm initial, final = 0.611216 2.49775e-07 Force max component initial, final = 0.537733 2.01164e-07 Final line search alpha, max atom move = 1 2.01164e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.933 | 19.933 | 19.933 | 0.0 | 90.98 Neigh | 0.64853 | 0.64853 | 0.64853 | 0.0 | 2.96 Comm | 0.2917 | 0.2917 | 0.2917 | 0.0 | 1.33 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.10 Other | | 1.013 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 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 : 1245504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245504 -490.04687 -490.04687 66.881704 -144.28735 14.280371 330.65209 -490.04687 0 1245600 -490.04708 -490.04708 -0.78610622 -0.72419596 -1.5546599 -0.079462852 -490.04708 0 1245700 -490.04708 -490.04708 -0.20701638 0.27122216 -0.12381711 -0.76845419 -490.04708 0 1245800 -490.04708 -490.04708 -0.020724028 -0.020710831 -0.029266965 -0.012194287 -490.04708 0 1245864 -490.04708 -490.04708 -7.5168224e-05 -7.2653165e-05 -8.511622e-05 -6.7735285e-05 -490.04708 0 Loop time of 12.3051 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.046870294 -490.047080322 -490.047080322 Force two-norm initial, final = 0.299253 8.27213e-07 Force max component initial, final = 0.262282 1.76417e-07 Final line search alpha, max atom move = 1 1.76417e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.168 | 11.168 | 11.168 | 0.0 | 90.76 Neigh | 0.35994 | 0.35994 | 0.35994 | 0.0 | 2.93 Comm | 0.20596 | 0.20596 | 0.20596 | 0.0 | 1.67 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.02135 | 0.02135 | 0.02135 | 0.0 | 0.17 Other | | 0.5495 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245864 -490.04883 -490.04883 -2.3127945 11.356813 -1.2342348 -17.060961 -490.04883 0 1245900 -490.04885 -490.04885 1.7607923 0.65184016 2.5936456 2.0368913 -490.04885 0 1246000 -490.04885 -490.04885 -1.212911 -2.084517 -1.1971185 -0.35709737 -490.04885 0 1246100 -490.04885 -490.04885 -0.42240381 -0.531605 -0.26390693 -0.47169952 -490.04885 0 1246200 -490.04885 -490.04885 -0.0024775757 -0.0031628219 -0.0023924956 -0.0018774095 -490.04885 0 1246300 -490.04885 -490.04885 -6.9386638e-08 -4.8244495e-07 1.622502e-07 1.1203483e-07 -490.04885 0 1246400 -490.04885 -490.04885 -4.3027812e-09 -8.4472367e-09 -1.6123743e-09 -2.8487327e-09 -490.04885 0 1246500 -490.04885 -490.04885 7.2369175e-09 8.8496708e-09 7.7239453e-09 5.1371366e-09 -490.04885 0 1246546 -490.04885 -490.04885 -9.0733024e-09 2.3920757e-09 -7.7177271e-09 -2.1894256e-08 -490.04885 0 Loop time of 22.7311 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.048831485 -490.048849368 -490.048849368 Force two-norm initial, final = 0.029991 1.87935e-11 Force max component initial, final = 0.0135338 1.7368e-11 Final line search alpha, max atom move = 1 1.7368e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.248 | 21.248 | 21.248 | 0.0 | 93.48 Neigh | 0.0764 | 0.0764 | 0.0764 | 0.0 | 0.34 Comm | 0.50561 | 0.50561 | 0.50561 | 0.0 | 2.22 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.01 Other | | 0.8991 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 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 : 1246546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246546 -490.08202 -490.08202 -73.576069 160.73342 -17.537231 -363.92439 -490.08202 0 1246600 -490.08226 -490.08226 -9.2117844 -2.9105227 -22.290586 -2.434245 -490.08226 0 1246700 -490.08227 -490.08227 0.51398768 0.66598251 1.6933972 -0.81741672 -490.08227 0 1246800 -490.08227 -490.08227 -0.22626093 -0.19633711 -0.20191473 -0.28053094 -490.08227 0 1246900 -490.08227 -490.08227 0.00034527281 -0.00091857866 0.0032274798 -0.0012730827 -490.08227 0 1247000 -490.08227 -490.08227 -0.0021178302 -0.001900401 -0.0022951113 -0.0021579782 -490.08227 0 1247100 -490.08227 -490.08227 -4.8562879e-06 3.7569802e-06 -1.3155117e-06 -1.7010332e-05 -490.08227 0 1247200 -490.08227 -490.08227 -7.280473e-08 -5.1666501e-08 -3.4350198e-07 1.7675429e-07 -490.08227 0 1247300 -490.08227 -490.08227 6.0397636e-08 8.1649061e-08 -2.1617584e-08 1.2116143e-07 -490.08227 0 1247363 -490.08227 -490.08227 4.7620011e-09 2.2113183e-09 8.4586155e-09 3.6160696e-09 -490.08227 0 Loop time of 27.6551 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.082019962 -490.082274867 -490.082274867 Force two-norm initial, final = 0.32975 1.07303e-11 Force max component initial, final = 0.288688 6.70968e-12 Final line search alpha, max atom move = 1 6.70968e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.32 | 25.32 | 25.32 | 0.0 | 91.56 Neigh | 0.44713 | 0.44713 | 0.44713 | 0.0 | 1.62 Comm | 0.53248 | 0.53248 | 0.53248 | 0.0 | 1.93 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.00 Modify | 0.018249 | 0.018249 | 0.018249 | 0.0 | 0.07 Other | | 1.336 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247363 -490.14576 -490.14576 -137.86629 309.89588 -30.884473 -692.61026 -490.14576 0 1247400 -490.14658 -490.14658 -48.996588 -39.142463 -102.72742 -5.1198812 -490.14658 0 1247500 -490.14665 -490.14665 -5.1512261 -4.7306225 -9.1387267 -1.584329 -490.14665 0 1247600 -490.14666 -490.14666 1.5293999 0.58286537 -0.0087967005 4.014131 -490.14666 0 1247700 -490.14666 -490.14666 0.10350541 0.032728818 0.024520896 0.25326652 -490.14666 0 1247776 -490.14666 -490.14666 -0.00039225738 -0.00059357431 -0.00052680878 -5.6389038e-05 -490.14666 0 Loop time of 14.4216 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 = energy tolerance Energy initial, next-to-last, final = -490.145762499 -490.146655549 -490.146655549 Force two-norm initial, final = 0.627638 3.40306e-06 Force max component initial, final = 0.549392 8.61622e-07 Final line search alpha, max atom move = 1 8.61622e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.813 | 12.813 | 12.813 | 0.0 | 88.84 Neigh | 0.74823 | 0.74823 | 0.74823 | 0.0 | 5.19 Comm | 0.27939 | 0.27939 | 0.27939 | 0.0 | 1.94 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.01 Other | | 0.5802 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71038 ave 71038 max 71038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71038 Ave neighs/atom = 612.397 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247776 -490.23865 -490.23865 -201.63123 438.83831 -44.253045 -999.47897 -490.23865 0 1247800 -490.24028 -490.24028 17.02238 -35.546661 52.135742 34.478058 -490.24028 0 1247900 -490.24051 -490.24051 -6.326335 -5.1428634 -5.7794222 -8.0567196 -490.24051 0 1248000 -490.24052 -490.24052 1.0132627 1.8324571 -0.53497406 1.7423049 -490.24052 0 1248100 -490.24052 -490.24052 -0.038837846 -0.015550717 -0.0509093 -0.05005352 -490.24052 0 1248200 -490.24052 -490.24052 -0.04194528 -0.044314866 -0.043912498 -0.037608475 -490.24052 0 1248277 -490.24052 -490.24052 6.514818e-05 -0.01157848 0.0058400048 0.0059339196 -490.24052 0 Loop time of 17.6543 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 = -490.238645445 -490.240517555 -490.240517555 Force two-norm initial, final = 0.902875 1.67296e-05 Force max component initial, final = 0.792724 9.18079e-06 Final line search alpha, max atom move = 1 9.18079e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.494 | 15.494 | 15.494 | 0.0 | 87.76 Neigh | 1.0001 | 1.0001 | 1.0001 | 0.0 | 5.66 Comm | 0.36559 | 0.36559 | 0.36559 | 0.0 | 2.07 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.01 Other | | 0.793 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248277 -490.35834 -490.35834 -261.24053 548.91427 -54.038642 -1278.5972 -490.35834 0 1248300 -490.36102 -490.36102 -217.36702 -310.53983 -152.99916 -188.56207 -490.36102 0 1248400 -490.36142 -490.36142 -16.622197 -22.638228 12.899198 -40.127562 -490.36142 0 1248500 -490.36142 -490.36142 -3.1431845 -4.1623684 0.11496011 -5.3821453 -490.36142 0 1248600 -490.36142 -490.36142 1.5495931 0.89545362 3.4567702 0.29655551 -490.36142 0 1248700 -490.36142 -490.36142 0.36020154 0.48430539 -0.16055148 0.75685072 -490.36142 0 1248800 -490.36142 -490.36142 -0.00078203279 -0.065924738 0.080104521 -0.016525881 -490.36142 0 1248900 -490.36142 -490.36142 -0.021519095 -0.037859769 -0.034525528 0.007828012 -490.36142 0 1249000 -490.36142 -490.36142 0.00025084984 -0.0011220699 0.0029303066 -0.0010556871 -490.36142 0 1249031 -490.36142 -490.36142 2.1401416e-06 -0.00013317478 -0.00019456169 0.0003341569 -490.36142 0 Loop time of 25.8163 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 = -490.358338401 -490.361421511 -490.361421511 Force two-norm initial, final = 1.15075 4.25402e-07 Force max component initial, final = 1.01395 2.65018e-07 Final line search alpha, max atom move = 1 2.65018e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.272 | 23.272 | 23.272 | 0.0 | 90.14 Neigh | 0.67806 | 0.67806 | 0.67806 | 0.0 | 2.63 Comm | 0.43868 | 0.43868 | 0.43868 | 0.0 | 1.70 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.0017493 | 0.0017493 | 0.0017493 | 0.0 | 0.01 Other | | 1.425 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 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 : 1249031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249031 -490.50132 -490.50132 -307.25762 635.47435 -57.01617 -1500.2311 -490.50132 0 1249100 -490.50556 -490.50556 -19.670461 -102.7115 29.235968 14.464144 -490.50556 0 1249200 -490.50568 -490.50568 -2.1974945 -3.5762208 -2.5544922 -0.46177036 -490.50568 0 1249300 -490.50568 -490.50568 -0.39120598 0.13596051 -1.4393893 0.12981085 -490.50568 0 1249400 -490.50568 -490.50568 0.054801493 -1.0913741 3.6286256 -2.372847 -490.50568 0 1249500 -490.50568 -490.50568 -0.36396529 0.48161706 -0.83114162 -0.74237131 -490.50568 0 1249600 -490.50568 -490.50568 0.0033607083 -0.0088724482 -0.0077457569 0.02670033 -490.50568 0 1249700 -490.50568 -490.50568 -9.7431658e-05 -0.00025200478 0.00015842029 -0.00019871049 -490.50568 0 1249800 -490.50568 -490.50568 1.1425552e-06 1.2492874e-06 9.3598144e-07 1.2423966e-06 -490.50568 0 1249900 -490.50568 -490.50568 -3.4281231e-09 8.0936263e-09 -3.0222656e-08 1.184466e-08 -490.50568 0 1250000 -490.50568 -490.50568 -1.6302861e-08 -2.6288965e-08 2.6094338e-09 -2.5229051e-08 -490.50568 0 1250014 -490.50568 -490.50568 -1.5410555e-08 -2.6269068e-08 8.0480841e-09 -2.801068e-08 -490.50568 0 Loop time of 33.2834 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.501323989 -490.505676966 -490.505676966 Force two-norm initial, final = 1.34812 3.5399e-11 Force max component initial, final = 1.18949 2.22114e-11 Final line search alpha, max atom move = 1 2.22114e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.346 | 30.346 | 30.346 | 0.0 | 91.17 Neigh | 0.50746 | 0.50746 | 0.50746 | 0.0 | 1.52 Comm | 0.62471 | 0.62471 | 0.62471 | 0.0 | 1.88 Output | 0.020956 | 0.020956 | 0.020956 | 0.0 | 0.06 Modify | 0.0023007 | 0.0023007 | 0.0023007 | 0.0 | 0.01 Other | | 1.782 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71126 ave 71126 max 71126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71126 Ave neighs/atom = 613.155 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250014 -490.66258 -490.66258 -346.56371 683.18754 -51.508793 -1671.3699 -490.66258 0 1250100 -490.66801 -490.66801 15.445531 29.979713 10.904166 5.4527121 -490.66801 0 1250200 -490.66808 -490.66808 0.13241981 -0.6168108 0.29901244 0.7150578 -490.66808 0 1250300 -490.66808 -490.66808 -0.40330469 -0.68762152 -2.0582526 1.53596 -490.66808 0 1250400 -490.66808 -490.66808 0.12757052 -0.079107785 -0.088975935 0.55079528 -490.66808 0 1250500 -490.66808 -490.66808 -0.070431738 -0.086732357 -0.12506469 0.00050183672 -490.66808 0 1250600 -490.66808 -490.66808 -0.0046248218 -0.0010681893 -0.0046464868 -0.0081597892 -490.66808 0 1250624 -490.66808 -490.66808 -0.00011870075 -8.8813251e-05 -0.00032268427 5.5395281e-05 -490.66808 0 Loop time of 21.2507 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.662576033 -490.668078565 -490.668078565 Force two-norm initial, final = 1.49447 5.1504e-07 Force max component initial, final = 1.32488 2.55751e-07 Final line search alpha, max atom move = 1 2.55751e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.815 | 18.815 | 18.815 | 0.0 | 88.54 Neigh | 0.9993 | 0.9993 | 0.9993 | 0.0 | 4.70 Comm | 0.50303 | 0.50303 | 0.50303 | 0.0 | 2.37 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.02191 | 0.02191 | 0.02191 | 0.0 | 0.10 Other | | 0.9111 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250624 -490.83538 -490.83538 -363.09289 703.54873 -36.38294 -1756.4445 -490.83538 0 1250700 -490.84144 -490.84144 -36.12672 -4.8778196 -97.190917 -6.3114221 -490.84144 0 1250800 -490.84163 -490.84163 -2.2078989 -6.0788391 4.4790044 -5.0238621 -490.84163 0 1250900 -490.84163 -490.84163 0.037474175 2.9454282 -1.1603487 -1.6726569 -490.84163 0 1251000 -490.84163 -490.84163 0.87411458 2.1737758 1.8128486 -1.3642807 -490.84163 0 1251100 -490.84163 -490.84163 0.037343163 0.05306614 0.00060431179 0.058359038 -490.84163 0 1251200 -490.84163 -490.84163 0.0010956948 0.0012642205 0.0013261566 0.00069670739 -490.84163 0 1251254 -490.84163 -490.84163 -5.9244634e-05 6.5382735e-05 -0.00081204467 0.00056892803 -490.84163 0 Loop time of 22.1665 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 = -490.83538461 -490.841633979 -490.841633979 Force two-norm initial, final = 1.56705 8.9515e-07 Force max component initial, final = 1.39198 6.43445e-07 Final line search alpha, max atom move = 1 6.43445e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.543 | 19.543 | 19.543 | 0.0 | 88.17 Neigh | 1.1711 | 1.1711 | 1.1711 | 0.0 | 5.28 Comm | 0.39041 | 0.39041 | 0.39041 | 0.0 | 1.76 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.017828 | 0.017828 | 0.017828 | 0.0 | 0.08 Other | | 1.044 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251254 -491.01095 -491.01095 -362.69466 676.07273 -11.947109 -1752.2096 -491.01095 0 1251300 -491.01687 -491.01687 -1.5330292 53.210634 11.665957 -69.475679 -491.01687 0 1251400 -491.01734 -491.01734 -2.6929539 -5.0689573 -25.438766 22.428862 -491.01734 0 1251500 -491.01735 -491.01735 0.032312424 1.4178883 -2.5014028 1.1804517 -491.01735 0 1251600 -491.01735 -491.01735 2.4513072 4.8918129 1.8385639 0.62354475 -491.01735 0 1251668 -491.01735 -491.01735 -0.10844796 -0.12670458 -0.053171764 -0.14546752 -491.01735 0 Loop time of 15.0436 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.010951713 -491.01734873 -491.01734873 Force two-norm initial, final = 1.55682 0.000179202 Force max component initial, final = 1.38828 0.000115275 Final line search alpha, max atom move = 1 0.000115275 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.801 | 12.801 | 12.801 | 0.0 | 85.09 Neigh | 1.2487 | 1.2487 | 1.2487 | 0.0 | 8.30 Comm | 0.35099 | 0.35099 | 0.35099 | 0.0 | 2.33 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.01 Other | | 0.6418 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 104 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 : 1251668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251668 -491.17852 -491.17852 -338.7497 594.56761 27.299245 -1638.1159 -491.17852 0 1251700 -491.18358 -491.18358 -80.041937 -206.10694 -26.611249 -7.4076256 -491.18358 0 1251800 -491.18426 -491.18426 26.073621 17.133586 47.326124 13.761154 -491.18426 0 1251900 -491.18428 -491.18428 0.97214207 3.0946536 2.4327578 -2.6109852 -491.18428 0 1252000 -491.18428 -491.18428 -1.3445307 -2.2912066 0.028517976 -1.7709034 -491.18428 0 1252100 -491.18428 -491.18428 -0.40163717 -0.57199558 -0.0253053 -0.60761064 -491.18428 0 1252200 -491.18428 -491.18428 0.008840128 0.014004121 0.0040114002 0.0085048631 -491.18428 0 1252300 -491.18428 -491.18428 -0.0015078837 -0.0059042889 -0.0026314377 0.0040120753 -491.18428 0 1252400 -491.18428 -491.18428 4.2361133e-05 4.2812063e-05 4.2987369e-05 4.1283967e-05 -491.18428 0 1252500 -491.18428 -491.18428 -1.6020933e-08 -1.8303071e-08 -5.7732899e-09 -2.3986438e-08 -491.18428 0 1252547 -491.18428 -491.18428 -6.6438026e-09 -6.5730588e-09 -8.6620698e-09 -4.696279e-09 -491.18428 0 Loop time of 30.3742 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 = -491.178520708 -491.184281205 -491.184281205 Force two-norm initial, final = 1.44699 1.19305e-11 Force max component initial, final = 1.29756 6.86023e-12 Final line search alpha, max atom move = 1 6.86023e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.115 | 27.115 | 27.115 | 0.0 | 89.27 Neigh | 1.1839 | 1.1839 | 1.1839 | 0.0 | 3.90 Comm | 0.46807 | 0.46807 | 0.46807 | 0.0 | 1.54 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.01 Other | | 1.605 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 102 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 : 1252547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252547 -491.32591 -491.32591 -295.45482 457.89792 78.978447 -1423.2408 -491.32591 0 1252600 -491.33003 -491.33003 -87.192682 -218.04467 -19.610743 -23.922633 -491.33003 0 1252700 -491.33033 -491.33033 -4.8744259 -3.7660468 -8.6573648 -2.1998661 -491.33033 0 1252800 -491.33033 -491.33033 1.2836248 1.5400568 -1.2422487 3.5530664 -491.33033 0 1252900 -491.33033 -491.33033 0.17663951 -1.1302404 1.4304674 0.22969152 -491.33033 0 1253000 -491.33033 -491.33033 -0.00031107932 -0.025013206 -0.012736503 0.036816471 -491.33033 0 1253100 -491.33033 -491.33033 0.0066230666 0.0051751839 0.010193319 0.0045006966 -491.33033 0 1253200 -491.33033 -491.33033 0.00096383984 0.001003011 0.0012215931 0.00066691546 -491.33033 0 1253300 -491.33033 -491.33033 2.2699941e-06 -3.6914411e-06 9.4638859e-06 1.0375375e-06 -491.33033 0 1253400 -491.33033 -491.33033 5.6767598e-08 9.1217805e-09 1.3061225e-07 3.0568762e-08 -491.33033 0 1253500 -491.33033 -491.33033 2.0586903e-08 5.6227272e-09 2.7756297e-08 2.8381684e-08 -491.33033 0 1253537 -491.33033 -491.33033 -1.5688053e-09 -9.3783878e-10 -3.0029657e-10 -3.4682805e-09 -491.33033 0 Loop time of 33.7236 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.325907802 -491.330332507 -491.330332507 Force two-norm initial, final = 1.24487 4.09536e-12 Force max component initial, final = 1.12711 2.74712e-12 Final line search alpha, max atom move = 1 2.74712e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.456 | 30.456 | 30.456 | 0.0 | 90.31 Neigh | 1.0116 | 1.0116 | 1.0116 | 0.0 | 3.00 Comm | 0.63543 | 0.63543 | 0.63543 | 0.0 | 1.88 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.018719 | 0.018719 | 0.018719 | 0.0 | 0.06 Other | | 1.601 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253537 -491.44094 -491.44094 -231.61795 265.63228 140.2157 -1100.7018 -491.44094 0 1253600 -491.44354 -491.44354 -60.865569 -23.634608 -73.910995 -85.051103 -491.44354 0 1253700 -491.44362 -491.44362 0.83126929 0.041106003 2.3178482 0.13485367 -491.44362 0 1253800 -491.44362 -491.44362 0.43063651 0.7516446 -0.82585377 1.3661187 -491.44362 0 1253900 -491.44362 -491.44362 -0.034138084 -0.079661337 0.015172748 -0.037925663 -491.44362 0 1254000 -491.44362 -491.44362 9.8736417e-06 -6.1918607e-05 0.00024768844 -0.00015614891 -491.44362 0 1254100 -491.44362 -491.44362 -7.032206e-06 -1.3094733e-05 1.9265605e-06 -9.9284452e-06 -491.44362 0 1254200 -491.44362 -491.44362 1.65557e-08 -2.7281173e-07 3.2316146e-07 -6.8263251e-10 -491.44362 0 1254300 -491.44362 -491.44362 -1.4807235e-08 -9.3177143e-09 -1.3153692e-08 -2.19503e-08 -491.44362 0 1254315 -491.44362 -491.44362 -9.3367383e-09 -8.0000033e-09 -6.0369631e-09 -1.3973249e-08 -491.44362 0 Loop time of 26.6006 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.440937368 -491.443620431 -491.443620431 Force two-norm initial, final = 0.950571 1.39764e-11 Force max component initial, final = 0.871514 1.10654e-11 Final line search alpha, max atom move = 1 1.10654e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.007 | 24.007 | 24.007 | 0.0 | 90.25 Neigh | 0.77424 | 0.77424 | 0.77424 | 0.0 | 2.91 Comm | 0.53613 | 0.53613 | 0.53613 | 0.0 | 2.02 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.018244 | 0.018244 | 0.018244 | 0.0 | 0.07 Other | | 1.264 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254315 -491.51347 -491.51347 -145.29207 39.473102 208.90728 -684.25659 -491.51347 0 1254400 -491.51454 -491.51454 -12.232309 -14.700679 -6.2321146 -15.764133 -491.51454 0 1254500 -491.51455 -491.51455 0.65137268 0.64309221 0.73070188 0.58032395 -491.51455 0 1254600 -491.51455 -491.51455 0.13715288 -0.24434244 0.16669332 0.48910775 -491.51455 0 1254700 -491.51455 -491.51455 -0.020905125 -0.053755145 0.0095963739 -0.018556604 -491.51455 0 1254800 -491.51455 -491.51455 0.0081597899 0.016268187 0.011094589 -0.0028834063 -491.51455 0 1254900 -491.51455 -491.51455 0.00022823061 0.0010034264 -0.00047056856 0.00015183396 -491.51455 0 1255000 -491.51455 -491.51455 3.6776513e-06 -1.8739754e-06 4.8369184e-06 8.0700108e-06 -491.51455 0 1255100 -491.51455 -491.51455 5.9965964e-09 1.3946961e-08 1.6982632e-08 -1.2939804e-08 -491.51455 0 1255144 -491.51455 -491.51455 -2.7242937e-08 -1.6782413e-08 -6.398866e-09 -5.8547534e-08 -491.51455 0 Loop time of 27.9201 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 = -491.513473064 -491.514545677 -491.514545677 Force two-norm initial, final = 0.597571 5.40724e-11 Force max component initial, final = 0.541704 4.63546e-11 Final line search alpha, max atom move = 1 4.63546e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.556 | 25.556 | 25.556 | 0.0 | 91.53 Neigh | 0.40685 | 0.40685 | 0.40685 | 0.0 | 1.46 Comm | 0.47467 | 0.47467 | 0.47467 | 0.0 | 1.70 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.022271 | 0.022271 | 0.022271 | 0.0 | 0.08 Other | | 1.46 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 1255144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255144 -491.53779 -491.53779 -48.423982 -201.23081 280.51212 -224.55325 -491.53779 0 1255200 -491.53795 -491.53795 -1.7062488 -3.8758755 -3.4569587 2.2140879 -491.53795 0 1255300 -491.53795 -491.53795 2.5184129 -3.7128665 4.2341351 7.0339703 -491.53795 0 1255400 -491.53795 -491.53795 0.48988952 -0.26555971 0.67453831 1.0606899 -491.53795 0 1255500 -491.53795 -491.53795 0.33604687 0.64095813 -0.089448749 0.45663122 -491.53795 0 1255600 -491.53795 -491.53795 0.0033251049 0.0047514612 0.0032991709 0.0019246825 -491.53795 0 1255700 -491.53795 -491.53795 1.5265448e-07 -3.9064737e-08 4.3909645e-07 5.7931717e-08 -491.53795 0 1255800 -491.53795 -491.53795 2.0586573e-09 3.846488e-09 2.4184294e-09 -8.8945433e-11 -491.53795 0 1255900 -491.53795 -491.53795 8.915685e-09 1.0465867e-08 2.2602447e-09 1.4020943e-08 -491.53795 0 1255901 -491.53795 -491.53795 -1.5229707e-10 1.5590421e-09 -3.9213516e-09 1.9054182e-09 -491.53795 0 Loop time of 25.4982 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.537788359 -491.537953624 -491.537953624 Force two-norm initial, final = 0.333513 4.30739e-12 Force max component initial, final = 0.222053 3.10373e-12 Final line search alpha, max atom move = 1 3.10373e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.6 | 23.6 | 23.6 | 0.0 | 92.55 Neigh | 0.33953 | 0.33953 | 0.33953 | 0.0 | 1.33 Comm | 0.40107 | 0.40107 | 0.40107 | 0.0 | 1.57 Output | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.08 Modify | 0.0017793 | 0.0017793 | 0.0017793 | 0.0 | 0.01 Other | | 1.136 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 1255901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255901 -491.51413 -491.51413 48.052551 -431.27155 336.58485 238.84435 -491.51413 0 1256000 -491.51434 -491.51434 -0.23633034 -0.68681264 -0.62767359 0.6054952 -491.51434 0 1256100 -491.51434 -491.51434 -1.6755463 -2.4843436 0.61351452 -3.1558099 -491.51434 0 1256200 -491.51434 -491.51434 -0.22765524 0.44998481 -0.59561021 -0.53734031 -491.51434 0 1256300 -491.51434 -491.51434 0.0055650028 0.00083180242 0.015471678 0.00039152852 -491.51434 0 1256380 -491.51434 -491.51434 0.0012154696 -0.00067903935 0.0027448924 0.0015805558 -491.51434 0 Loop time of 16.3417 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.514126416 -491.514336636 -491.514336636 Force two-norm initial, final = 0.478145 3.89975e-06 Force max component initial, final = 0.341385 2.17254e-06 Final line search alpha, max atom move = 1 2.17254e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.941 | 14.941 | 14.941 | 0.0 | 91.43 Neigh | 0.43636 | 0.43636 | 0.43636 | 0.0 | 2.67 Comm | 0.18969 | 0.18969 | 0.18969 | 0.0 | 1.16 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.017518 | 0.017518 | 0.017518 | 0.0 | 0.11 Other | | 0.7569 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 36 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 : 1256380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256380 -491.44869 -491.44869 131.61101 -628.27763 379.63066 643.48 -491.44869 0 1256400 -491.4496 -491.4496 -15.483122 4.5527614 9.5844505 -60.586577 -491.4496 0 1256500 -491.4497 -491.4497 -0.23146394 -0.44004889 -0.53264076 0.27829782 -491.4497 0 1256600 -491.4497 -491.4497 0.1584112 0.82711633 -1.3875259 1.0356431 -491.4497 0 1256700 -491.4497 -491.4497 0.016201337 0.10382478 -0.029386499 -0.025834273 -491.4497 0 1256800 -491.4497 -491.4497 0.00037346508 0.00014797786 -0.00354867 0.0045210874 -491.4497 0 1256900 -491.4497 -491.4497 8.7696287e-06 2.0695816e-06 4.0246023e-06 2.0214702e-05 -491.4497 0 1256995 -491.4497 -491.4497 -2.0769882e-07 6.0502719e-07 -5.0143058e-07 -7.2669307e-07 -491.4497 0 Loop time of 20.9131 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.448686353 -491.449702221 -491.449702221 Force two-norm initial, final = 0.792954 8.59233e-10 Force max component initial, final = 0.509379 5.75198e-10 Final line search alpha, max atom move = 1 5.75198e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.114 | 19.114 | 19.114 | 0.0 | 91.40 Neigh | 0.36542 | 0.36542 | 0.36542 | 0.0 | 1.75 Comm | 0.37296 | 0.37296 | 0.37296 | 0.0 | 1.78 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.01 Other | | 1.059 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 1256995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256995 -491.35199 -491.35199 198.15769 -768.35673 399.782 963.04781 -491.35199 0 1257000 -491.35339 -491.35339 -94.815883 -51.617529 -137.57758 -95.252538 -491.35339 0 1257100 -491.35407 -491.35407 2.9852594 4.6205143 3.2932435 1.0420205 -491.35407 0 1257200 -491.35408 -491.35408 -1.1190915 -1.236498 -0.97325862 -1.1475179 -491.35408 0 1257300 -491.35408 -491.35408 -0.42639481 -0.026635042 -0.92059527 -0.33195411 -491.35408 0 1257400 -491.35408 -491.35408 0.22426582 0.97712784 0.053997949 -0.35832834 -491.35408 0 1257500 -491.35408 -491.35408 0.074632971 0.38584106 -0.30186185 0.1399197 -491.35408 0 1257600 -491.35408 -491.35408 0.019198233 0.0046907449 0.031897907 0.021006046 -491.35408 0 1257700 -491.35408 -491.35408 3.9825185e-05 0.0005053878 -0.00024925995 -0.00013665229 -491.35408 0 1257800 -491.35408 -491.35408 -1.8465427e-06 -1.8926611e-06 -1.840366e-06 -1.8066008e-06 -491.35408 0 1257900 -491.35408 -491.35408 9.4327991e-08 -4.0351515e-08 1.8543444e-07 1.3790105e-07 -491.35408 0 1257916 -491.35408 -491.35408 -3.928406e-09 -6.4839888e-09 -1.1700254e-08 6.3990244e-09 -491.35408 0 Loop time of 31.4326 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.35199006 -491.354083314 -491.354083314 Force two-norm initial, final = 1.05827 2.00996e-11 Force max component initial, final = 0.762408 9.262e-12 Final line search alpha, max atom move = 1 9.262e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.788 | 28.788 | 28.788 | 0.0 | 91.59 Neigh | 0.70349 | 0.70349 | 0.70349 | 0.0 | 2.24 Comm | 0.436 | 0.436 | 0.436 | 0.0 | 1.39 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.0021715 | 0.0021715 | 0.0021715 | 0.0 | 0.01 Other | | 1.502 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257916 -491.23638 -491.23638 243.51142 -841.09789 399.85749 1171.7746 -491.23638 0 1258000 -491.23931 -491.23931 -4.3975835 -3.6622658 -8.5088526 -1.0216323 -491.23931 0 1258100 -491.23933 -491.23933 2.3664987 1.7964817 0.063971767 5.2390426 -491.23933 0 1258200 -491.23933 -491.23933 -1.4369153 -1.1172234 -2.490275 -0.70324743 -491.23933 0 1258300 -491.23933 -491.23933 -0.007969435 -0.13340087 -0.33314422 0.44263678 -491.23933 0 1258400 -491.23933 -491.23933 0.0023139157 0.018637324 -0.0086186441 -0.0030769325 -491.23933 0 1258500 -491.23933 -491.23933 0.0015787663 0.0013427918 -0.0032341001 0.0066276072 -491.23933 0 1258562 -491.23933 -491.23933 0.00052153093 0.00078876827 0.00057564348 0.00020018103 -491.23933 0 Loop time of 22.1866 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 = -491.236376673 -491.239327148 -491.239327148 Force two-norm initial, final = 1.22617 8.19607e-07 Force max component initial, final = 0.927757 6.24805e-07 Final line search alpha, max atom move = 1 6.24805e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.878 | 19.878 | 19.878 | 0.0 | 89.59 Neigh | 0.66188 | 0.66188 | 0.66188 | 0.0 | 2.98 Comm | 0.43004 | 0.43004 | 0.43004 | 0.0 | 1.94 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.01 Other | | 1.215 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 1258562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258562 -491.11395 -491.11395 260.1554 -853.07251 379.24034 1254.2984 -491.11395 0 1258600 -491.1171 -491.1171 13.706188 -3.1737486 21.114548 23.177766 -491.1171 0 1258700 -491.11724 -491.11724 3.8323473 9.0259946 -2.4469755 4.9180228 -491.11724 0 1258800 -491.11724 -491.11724 2.6064272 0.81654532 6.0104015 0.99233485 -491.11724 0 1258900 -491.11724 -491.11724 1.237499 0.75899439 1.3227277 1.630775 -491.11724 0 1259000 -491.11724 -491.11724 1.474071 1.4618197 2.4819353 0.47845795 -491.11724 0 1259100 -491.11724 -491.11724 -0.13882336 -0.14315129 -0.20418768 -0.069131131 -491.11724 0 1259200 -491.11724 -491.11724 -0.0018475907 0.013040937 0.021752214 -0.040335923 -491.11724 0 1259300 -491.11724 -491.11724 0.0093221371 -0.0036912456 -0.0059779558 0.037635613 -491.11724 0 1259400 -491.11724 -491.11724 7.5932059e-05 0.00021138017 -7.2862964e-05 8.9278971e-05 -491.11724 0 1259500 -491.11724 -491.11724 2.3198279e-06 5.993551e-06 -1.0746459e-06 2.0405785e-06 -491.11724 0 1259600 -491.11724 -491.11724 2.145824e-08 6.658188e-08 5.3195531e-08 -5.5402691e-08 -491.11724 0 1259609 -491.11724 -491.11724 8.131048e-09 1.3194592e-08 -1.5381931e-09 1.2736745e-08 -491.11724 0 Loop time of 35.6362 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.113952472 -491.117241906 -491.117241906 Force two-norm initial, final = 1.28278 4.86663e-11 Force max component initial, final = 0.99324 1.20548e-11 Final line search alpha, max atom move = 1 1.20548e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.579 | 32.579 | 32.579 | 0.0 | 91.42 Neigh | 0.60826 | 0.60826 | 0.60826 | 0.0 | 1.71 Comm | 0.81221 | 0.81221 | 0.81221 | 0.0 | 2.28 Output | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.00 Modify | 0.0024526 | 0.0024526 | 0.0024526 | 0.0 | 0.01 Other | | 1.633 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259609 -490.99521 -490.99521 257.12032 -804.13664 339.75748 1235.7401 -490.99521 0 1259700 -490.99828 -490.99828 29.409599 49.439309 49.674229 -10.884741 -490.99828 0 1259800 -490.99831 -490.99831 -1.1370223 -1.4629177 0.25946947 -2.2076187 -490.99831 0 1259900 -490.99831 -490.99831 -0.83453619 -1.1201125 -0.72367222 -0.65982381 -490.99831 0 1260000 -490.99831 -490.99831 -0.0083133055 -0.086563245 -0.082171384 0.14379471 -490.99831 0 1260100 -490.99831 -490.99831 0.0041295968 0.0043371371 0.0031990974 0.0048525559 -490.99831 0 1260200 -490.99831 -490.99831 -5.6369711e-05 -0.00038851487 -0.0012242974 0.0014437031 -490.99831 0 1260300 -490.99831 -490.99831 -1.4509539e-05 -1.6167325e-05 -1.5701287e-05 -1.1660004e-05 -490.99831 0 1260400 -490.99831 -490.99831 -2.1683358e-08 -1.425114e-07 -2.3027901e-07 3.0774033e-07 -490.99831 0 1260500 -490.99831 -490.99831 -8.2386775e-09 -2.3520436e-08 -2.1829864e-08 2.0634268e-08 -490.99831 0 1260532 -490.99831 -490.99831 -2.1873122e-09 -3.4392246e-09 -4.6789825e-09 1.5562706e-09 -490.99831 0 Loop time of 31.4311 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.995205279 -490.998307116 -490.998307116 Force two-norm initial, final = 1.24213 5.4783e-12 Force max component initial, final = 0.9787 3.70578e-12 Final line search alpha, max atom move = 1 3.70578e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.282 | 28.282 | 28.282 | 0.0 | 89.98 Neigh | 0.84805 | 0.84805 | 0.84805 | 0.0 | 2.70 Comm | 0.56628 | 0.56628 | 0.56628 | 0.0 | 1.80 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0022233 | 0.0022233 | 0.0022233 | 0.0 | 0.01 Other | | 1.732 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260532 -490.88856 -490.88856 231.36291 -712.33296 289.22757 1117.1941 -490.88856 0 1260600 -490.89101 -490.89101 28.358132 106.9269 -4.874208 -16.978291 -490.89101 0 1260700 -490.89106 -490.89106 0.97543736 1.275885 2.1602916 -0.50986459 -490.89106 0 1260800 -490.89106 -490.89106 1.4643404 0.12780254 1.7368142 2.5284044 -490.89106 0 1260900 -490.89106 -490.89106 -0.18747538 -0.13836016 0.027035776 -0.45110176 -490.89106 0 1261000 -490.89106 -490.89106 -0.039282527 -0.16424265 0.0075230942 0.038871972 -490.89106 0 1261100 -490.89106 -490.89106 -0.00945308 -0.013554634 0.024678842 -0.039483448 -490.89106 0 1261200 -490.89106 -490.89106 -0.05062547 -0.018577687 -0.074203781 -0.059094943 -490.89106 0 1261269 -490.89106 -490.89106 0.0032956799 0.0061559931 0.011533202 -0.0078021556 -490.89106 0 Loop time of 24.9857 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.888558079 -490.891059927 -490.891059927 Force two-norm initial, final = 1.114 1.23839e-05 Force max component initial, final = 0.884955 9.13594e-06 Final line search alpha, max atom move = 1 9.13594e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.802 | 22.802 | 22.802 | 0.0 | 91.26 Neigh | 0.35871 | 0.35871 | 0.35871 | 0.0 | 1.44 Comm | 0.454 | 0.454 | 0.454 | 0.0 | 1.82 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0017245 | 0.0017245 | 0.0017245 | 0.0 | 0.01 Other | | 1.369 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 1261269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261269 -490.80036 -490.80036 193.88681 -580.19642 229.33885 932.518 -490.80036 0 1261300 -490.80194 -490.80194 -6.2175222 -13.801953 -3.7711918 -1.0794222 -490.80194 0 1261400 -490.80207 -490.80207 0.2866227 0.41299052 0.15475716 0.29212042 -490.80207 0 1261500 -490.80207 -490.80207 1.8960239 2.9433002 1.487419 1.2573524 -490.80207 0 1261600 -490.80207 -490.80207 -0.067234639 -0.17173811 -0.200083 0.17011719 -490.80207 0 1261700 -490.80207 -490.80207 -0.0012615829 -0.012475139 -0.011534771 0.020225162 -490.80207 0 1261800 -490.80207 -490.80207 0.0001597357 8.1100424e-05 0.00051534432 -0.00011723763 -490.80207 0 1261900 -490.80207 -490.80207 4.0646168e-06 5.0639851e-06 6.9443261e-06 1.8553927e-07 -490.80207 0 1262000 -490.80207 -490.80207 -5.7525735e-08 -1.8073665e-07 -3.8347695e-08 4.6507137e-08 -490.80207 0 1262003 -490.80207 -490.80207 8.2388397e-08 -5.0508913e-07 3.4258494e-06 -2.6735951e-06 -490.80207 0 Loop time of 25.1337 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.800355768 -490.802073115 -490.802073115 Force two-norm initial, final = 0.921947 3.79896e-09 Force max component initial, final = 0.738778 2.71418e-09 Final line search alpha, max atom move = 1 2.71418e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.899 | 22.899 | 22.899 | 0.0 | 91.11 Neigh | 0.65304 | 0.65304 | 0.65304 | 0.0 | 2.60 Comm | 0.47733 | 0.47733 | 0.47733 | 0.0 | 1.90 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 0.01 Other | | 1.102 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262003 -490.73504 -490.73504 145.90204 -426.31518 166.24936 697.77196 -490.73504 0 1262100 -490.73599 -490.73599 -1.3134704 -0.90051184 -2.6865236 -0.35337581 -490.73599 0 1262200 -490.73599 -490.73599 -0.99694845 -1.6822415 -1.9187031 0.61009926 -490.73599 0 1262300 -490.73599 -490.73599 0.50058937 0.078241743 0.61738733 0.80613903 -490.73599 0 1262400 -490.73599 -490.73599 -0.00079381442 0.018831412 -0.055430927 0.034218072 -490.73599 0 1262500 -490.73599 -490.73599 -0.00064458948 -0.0023413849 -0.0025423706 0.002949987 -490.73599 0 1262600 -490.73599 -490.73599 2.2885227e-06 2.2460019e-05 -3.2520085e-05 1.6925634e-05 -490.73599 0 1262700 -490.73599 -490.73599 -5.4455704e-07 -1.1546608e-06 -1.2498199e-06 7.7080958e-07 -490.73599 0 1262706 -490.73599 -490.73599 4.1849056e-06 1.7774404e-06 5.8796646e-06 4.8976117e-06 -490.73599 0 Loop time of 23.9513 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 = -490.735042347 -490.735993628 -490.735993628 Force two-norm initial, final = 0.685684 6.26196e-09 Force max component initial, final = 0.552873 4.65882e-09 Final line search alpha, max atom move = 1 4.65882e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.768 | 21.768 | 21.768 | 0.0 | 90.89 Neigh | 0.46357 | 0.46357 | 0.46357 | 0.0 | 1.94 Comm | 0.51707 | 0.51707 | 0.51707 | 0.0 | 2.16 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.01 Other | | 1.2 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 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 : 1262706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262706 -490.69555 -490.69555 89.527701 -254.11398 101.39587 421.30122 -490.69555 0 1262800 -490.69591 -490.69591 6.6953487 3.8246269 17.903164 -1.6417448 -490.69591 0 1262900 -490.69591 -490.69591 -0.95695252 -1.7902771 -1.9077456 0.82716519 -490.69591 0 1263000 -490.69591 -490.69591 -0.0047247754 0.074433295 -0.00033755248 -0.088270069 -490.69591 0 1263100 -490.69591 -490.69591 0.0011086296 -0.0084569632 -0.0070278882 0.01881074 -490.69591 0 1263165 -490.69591 -490.69591 0.0030051275 0.0060288645 0.0057668182 -0.0027803001 -490.69591 0 Loop time of 15.5799 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.695551176 -490.695907173 -490.695907173 Force two-norm initial, final = 0.413289 6.99892e-06 Force max component initial, final = 0.333846 4.77802e-06 Final line search alpha, max atom move = 1 4.77802e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.858 | 13.858 | 13.858 | 0.0 | 88.95 Neigh | 0.36238 | 0.36238 | 0.36238 | 0.0 | 2.33 Comm | 0.40315 | 0.40315 | 0.40315 | 0.0 | 2.59 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.017405 | 0.017405 | 0.017405 | 0.0 | 0.11 Other | | 0.9387 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 1263165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263165 -490.68351 -490.68351 29.005717 -75.414671 32.126451 130.30537 -490.68351 0 1263200 -490.68355 -490.68355 1.7474311 14.423848 1.7562522 -10.937807 -490.68355 0 1263300 -490.68355 -490.68355 -0.02357151 -0.34938103 0.19440611 0.084260383 -490.68355 0 1263400 -490.68355 -490.68355 0.43253892 0.66450837 0.1240792 0.5090292 -490.68355 0 1263414 -490.68355 -490.68355 0.011859298 0.0066911036 0.0052757675 0.023611023 -490.68355 0 Loop time of 8.48548 on 1 procs for 249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.683505216 -490.683551059 -490.683551059 Force two-norm initial, final = 0.128334 4.66102e-05 Force max component initial, final = 0.103262 1.87107e-05 Final line search alpha, max atom move = 1 1.87107e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7037 | 7.7037 | 7.7037 | 0.0 | 90.79 Neigh | 0.17298 | 0.17298 | 0.17298 | 0.0 | 2.04 Comm | 0.23672 | 0.23672 | 0.23672 | 0.0 | 2.79 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.01 Other | | 0.3713 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 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 : 1263414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263414 -490.6994 -490.6994 -31.357166 104.53822 -37.534755 -161.07497 -490.6994 0 1263500 -490.69947 -490.69947 0.95952373 -0.24114426 1.8893018 1.2304137 -490.69947 0 1263600 -490.69947 -490.69947 -0.42459047 -0.22493536 -0.77380629 -0.27502977 -490.69947 0 1263700 -490.69947 -490.69947 -0.020382262 -0.17242681 0.19273592 -0.081455902 -490.69947 0 1263800 -490.69947 -490.69947 0.060058422 -0.069497358 0.26679053 -0.017117902 -490.69947 0 1263855 -490.69947 -490.69947 -0.0035685721 0.0049899786 -0.01324681 -0.0024488847 -490.69947 0 Loop time of 14.7215 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.699404464 -490.699469807 -490.699469807 Force two-norm initial, final = 0.162234 1.73065e-05 Force max component initial, final = 0.127648 1.04977e-05 Final line search alpha, max atom move = 1 1.04977e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.643 | 13.643 | 13.643 | 0.0 | 92.68 Neigh | 0.079868 | 0.079868 | 0.079868 | 0.0 | 0.54 Comm | 0.27605 | 0.27605 | 0.27605 | 0.0 | 1.88 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.01 Other | | 0.721 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263855 -490.74255 -490.74255 -90.35589 277.32098 -103.18311 -445.20553 -490.74255 0 1263900 -490.74293 -490.74293 22.964881 12.168717 23.947685 32.778241 -490.74293 0 1264000 -490.74296 -490.74296 2.7128543 3.1967937 2.5794007 2.3623686 -490.74296 0 1264100 -490.74296 -490.74296 -0.53964784 -0.31176965 0.45177646 -1.7589503 -490.74296 0 1264200 -490.74296 -490.74296 -0.027387861 0.22943135 0.04084002 -0.35243495 -490.74296 0 1264300 -490.74296 -490.74296 0.00019983748 -0.0011893269 0.00069512924 0.0010937101 -490.74296 0 1264400 -490.74296 -490.74296 1.1786202e-05 2.5349951e-05 1.1576061e-05 -1.5674049e-06 -490.74296 0 1264440 -490.74296 -490.74296 -1.0189967e-08 1.8655552e-08 -3.761511e-08 -1.1610342e-08 -490.74296 0 Loop time of 20.4798 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 = -490.742554568 -490.742963626 -490.742963626 Force two-norm initial, final = 0.439766 1.51454e-10 Force max component initial, final = 0.352808 4.30476e-11 Final line search alpha, max atom move = 1 4.30476e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.037 | 18.037 | 18.037 | 0.0 | 88.07 Neigh | 1.0205 | 1.0205 | 1.0205 | 0.0 | 4.98 Comm | 0.40841 | 0.40841 | 0.40841 | 0.0 | 1.99 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.01 Other | | 1.013 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264440 -490.81116 -490.81116 -144.5517 441.44757 -168.93027 -706.1724 -490.81116 0 1264500 -490.81215 -490.81215 -4.9046421 -6.3106572 -3.6775765 -4.7256926 -490.81215 0 1264600 -490.81217 -490.81217 0.11964724 1.753036 0.91355143 -2.3076457 -490.81217 0 1264700 -490.81217 -490.81217 -1.616348 -3.1250999 -0.61344515 -1.110499 -490.81217 0 1264800 -490.81217 -490.81217 -0.084602842 -0.11379422 -0.19572612 0.055711812 -490.81217 0 1264900 -490.81217 -490.81217 -0.16358776 -0.29310866 -0.26275651 0.065101875 -490.81217 0 1265000 -490.81217 -490.81217 -0.090901158 -0.12645468 -0.027735211 -0.11851358 -490.81217 0 1265100 -490.81217 -490.81217 -0.010028456 0.0060577652 -0.022123083 -0.014020052 -490.81217 0 1265200 -490.81217 -490.81217 1.8471994e-05 0.00064209886 -0.001483958 0.00089727514 -490.81217 0 1265223 -490.81217 -490.81217 -6.422062e-06 -1.1789933e-05 -1.4379941e-05 6.9036874e-06 -490.81217 0 Loop time of 26.3436 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.811155547 -490.81217276 -490.81217276 Force two-norm initial, final = 0.698261 1.81706e-08 Force max component initial, final = 0.55958 1.13945e-08 Final line search alpha, max atom move = 1 1.13945e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.19 | 24.19 | 24.19 | 0.0 | 91.82 Neigh | 0.41486 | 0.41486 | 0.41486 | 0.0 | 1.57 Comm | 0.45021 | 0.45021 | 0.45021 | 0.0 | 1.71 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.08 Other | | 1.266 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1265223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265223 -490.90199 -490.90199 -189.08823 585.22862 -229.33396 -923.15934 -490.90199 0 1265300 -490.90373 -490.90373 -15.626269 -20.168052 -1.2066067 -25.504149 -490.90373 0 1265400 -490.90375 -490.90375 0.095345825 0.79014299 -1.8041418 1.3000363 -490.90375 0 1265500 -490.90376 -490.90376 -0.96395766 -0.50287494 -2.0669324 -0.32206561 -490.90376 0 1265600 -490.90376 -490.90376 1.2571702 1.5223004 1.9951105 0.25409966 -490.90376 0 1265700 -490.90376 -490.90376 0.01289515 -0.018029471 0.03588675 0.020828169 -490.90376 0 1265800 -490.90376 -490.90376 0.0072409382 0.0094518614 0.0058835711 0.006387382 -490.90376 0 1265900 -490.90376 -490.90376 0.0004292484 -0.00016438142 0.00092320432 0.0005289223 -490.90376 0 1266000 -490.90376 -490.90376 6.6499407e-07 1.1613939e-06 1.6760024e-07 6.6598807e-07 -490.90376 0 1266100 -490.90376 -490.90376 -5.4960348e-10 -3.9000003e-10 1.204608e-08 -1.330489e-08 -490.90376 0 1266160 -490.90376 -490.90376 -9.2275427e-09 -1.3269775e-08 -1.0746422e-08 -3.6664318e-09 -490.90376 0 Loop time of 31.7993 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 = -490.901987842 -490.903755328 -490.903755328 Force two-norm initial, final = 0.917503 1.72903e-11 Force max component initial, final = 0.731451 1.05107e-11 Final line search alpha, max atom move = 1 1.05107e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.985 | 28.985 | 28.985 | 0.0 | 91.15 Neigh | 0.84839 | 0.84839 | 0.84839 | 0.0 | 2.67 Comm | 0.64941 | 0.64941 | 0.64941 | 0.0 | 2.04 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0022087 | 0.0022087 | 0.0022087 | 0.0 | 0.01 Other | | 1.314 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 1266160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266160 -491.01033 -491.01033 -225.14461 699.68588 -281.78413 -1093.3356 -491.01033 0 1266200 -491.01269 -491.01269 -6.0956406 19.633555 3.6802598 -41.600737 -491.01269 0 1266300 -491.01284 -491.01284 -0.74381667 -2.3501669 0.80656781 -0.68785088 -491.01284 0 1266400 -491.01284 -491.01284 -0.60735508 1.6882284 -3.4461056 -0.064188067 -491.01284 0 1266500 -491.01284 -491.01284 -0.26201208 -1.0289325 0.29017703 -0.047280766 -491.01284 0 1266600 -491.01284 -491.01284 -0.0037708945 0.028734208 -0.014909679 -0.025137212 -491.01284 0 1266700 -491.01284 -491.01284 -0.021846685 0.030476581 -0.081301004 -0.014715634 -491.01284 0 1266800 -491.01284 -491.01284 -0.00080253576 -0.00039195427 -0.0017046206 -0.00031103245 -491.01284 0 1266900 -491.01284 -491.01284 -5.304863e-06 2.2364338e-05 -2.0818655e-05 -1.7460273e-05 -491.01284 0 1266959 -491.01284 -491.01284 -3.2904049e-07 -6.7697341e-07 -8.8529056e-07 5.7514248e-07 -491.01284 0 Loop time of 27.0602 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.010333842 -491.012844373 -491.012844373 Force two-norm initial, final = 1.09069 1.01062e-09 Force max component initial, final = 0.866177 7.0134e-10 Final line search alpha, max atom move = 1 7.0134e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.8 | 24.8 | 24.8 | 0.0 | 91.65 Neigh | 0.51122 | 0.51122 | 0.51122 | 0.0 | 1.89 Comm | 0.60938 | 0.60938 | 0.60938 | 0.0 | 2.25 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.042717 | 0.042717 | 0.042717 | 0.0 | 0.16 Other | | 1.096 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266959 -491.12961 -491.12961 -246.50172 773.96005 -326.33655 -1187.1287 -491.12961 0 1267000 -491.13244 -491.13244 20.258801 43.15067 6.4431105 11.182621 -491.13244 0 1267100 -491.13264 -491.13264 -0.91127635 0.37320519 1.7107402 -4.8177745 -491.13264 0 1267200 -491.13264 -491.13264 -0.19344981 -1.2137275 0.63898206 -0.0056040246 -491.13264 0 1267300 -491.13264 -491.13264 -0.1058193 -0.67712137 0.38964281 -0.029979352 -491.13264 0 1267400 -491.13264 -491.13264 0.038663626 0.06603763 0.012133781 0.037819468 -491.13264 0 1267500 -491.13264 -491.13264 0.00017211052 0.00021294531 -0.00034911269 0.00065249894 -491.13264 0 1267600 -491.13264 -491.13264 0.00016237616 0.00010704663 0.00022291038 0.00015717147 -491.13264 0 1267601 -491.13264 -491.13264 -5.3132449e-06 -4.1820474e-05 -8.4102253e-05 0.00010998299 -491.13264 0 Loop time of 21.9738 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.129605469 -491.132638433 -491.132638433 Force two-norm initial, final = 1.19382 1.30327e-07 Force max component initial, final = 0.940341 8.71306e-08 Final line search alpha, max atom move = 1 8.71306e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.777 | 19.777 | 19.777 | 0.0 | 90.00 Neigh | 0.75417 | 0.75417 | 0.75417 | 0.0 | 3.43 Comm | 0.44277 | 0.44277 | 0.44277 | 0.0 | 2.01 Output | 0.020882 | 0.020882 | 0.020882 | 0.0 | 0.10 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.01 Other | | 0.9779 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267601 -491.25117 -491.25117 -251.52809 807.6262 -364.26022 -1197.9503 -491.25117 0 1267700 -491.25428 -491.25428 -38.107643 -59.387767 -51.96618 -2.9689823 -491.25428 0 1267800 -491.25433 -491.25433 1.5745554 9.4589987 -2.0733419 -2.6619906 -491.25433 0 1267900 -491.25434 -491.25434 0.58012769 -1.6423507 1.6090031 1.7737307 -491.25434 0 1268000 -491.25434 -491.25434 -0.030521345 -0.03989162 -0.010028127 -0.041644288 -491.25434 0 1268100 -491.25434 -491.25434 -0.0080896005 0.027362182 -0.033697832 -0.017933151 -491.25434 0 1268200 -491.25434 -491.25434 -0.0011689801 -0.0025421465 -0.0011942866 0.00022949275 -491.25434 0 1268270 -491.25434 -491.25434 -6.3895332e-05 -0.00010995728 -0.00015675762 7.502891e-05 -491.25434 0 Loop time of 24.1513 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.251172353 -491.254335541 -491.254335541 Force two-norm initial, final = 1.2221 1.74269e-07 Force max component initial, final = 0.94876 1.24151e-07 Final line search alpha, max atom move = 1 1.24151e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.492 | 20.492 | 20.492 | 0.0 | 84.85 Neigh | 2.0963 | 2.0963 | 2.0963 | 0.0 | 8.68 Comm | 0.46705 | 0.46705 | 0.46705 | 0.0 | 1.93 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.09 Other | | 1.073 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 160 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268270 -491.36447 -491.36447 -230.07814 795.8472 -382.41259 -1103.669 -491.36447 0 1268300 -491.36698 -491.36698 4.4790116 28.86954 4.7874111 -20.219916 -491.36698 0 1268400 -491.36723 -491.36723 0.21209387 -3.7548352 14.058848 -9.667731 -491.36723 0 1268500 -491.36724 -491.36724 0.67651806 1.4143828 1.2276213 -0.61244986 -491.36724 0 1268600 -491.36724 -491.36724 -0.029431045 0.013032252 0.043770634 -0.14509602 -491.36724 0 1268700 -491.36724 -491.36724 -0.00034129925 0.0059246615 -0.0052994512 -0.001649108 -491.36724 0 1268800 -491.36724 -491.36724 -1.6001639e-05 -1.0113406e-05 -1.6583762e-06 -3.6233135e-05 -491.36724 0 1268809 -491.36724 -491.36724 3.6288378e-06 3.5463268e-05 -5.5740346e-05 3.1163591e-05 -491.36724 0 Loop time of 18.6861 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 = -491.364471622 -491.367235516 -491.367235516 Force two-norm initial, final = 1.15745 5.87655e-08 Force max component initial, final = 0.87395 4.41403e-08 Final line search alpha, max atom move = 1 4.41403e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.823 | 16.823 | 16.823 | 0.0 | 90.03 Neigh | 0.65101 | 0.65101 | 0.65101 | 0.0 | 3.48 Comm | 0.28146 | 0.28146 | 0.28146 | 0.0 | 1.51 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.01 Other | | 0.9291 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268809 -491.45758 -491.45758 -187.22327 724.8001 -387.15805 -899.31187 -491.45758 0 1268900 -491.45946 -491.45946 -4.6089105 -7.0566851 -9.1825905 2.412544 -491.45946 0 1269000 -491.45948 -491.45948 2.6415593 6.0936708 0.038570751 1.7924365 -491.45948 0 1269100 -491.45948 -491.45948 0.14461329 -0.0078579381 0.22606182 0.21563599 -491.45948 0 1269200 -491.45948 -491.45948 0.030681175 0.025471542 0.037654618 0.028917366 -491.45948 0 1269300 -491.45948 -491.45948 -1.7225857e-05 4.4976135e-05 6.2092211e-05 -0.00015874592 -491.45948 0 1269400 -491.45948 -491.45948 4.6314172e-07 5.5078678e-10 6.5177371e-07 7.3710066e-07 -491.45948 0 1269500 -491.45948 -491.45948 9.2848408e-09 5.1805048e-09 1.8388838e-08 4.285179e-09 -491.45948 0 1269600 -491.45948 -491.45948 -5.8084554e-09 -4.0203149e-09 -9.3410555e-09 -4.0639958e-09 -491.45948 0 1269622 -491.45948 -491.45948 -2.9705785e-09 -4.6258451e-09 9.869637e-11 -4.3845869e-09 -491.45948 0 Loop time of 27.6133 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.457578378 -491.459481559 -491.459481559 Force two-norm initial, final = 0.994489 5.87572e-12 Force max component initial, final = 0.712026 3.66094e-12 Final line search alpha, max atom move = 1 3.66094e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.227 | 25.227 | 25.227 | 0.0 | 91.36 Neigh | 0.53979 | 0.53979 | 0.53979 | 0.0 | 1.95 Comm | 0.43497 | 0.43497 | 0.43497 | 0.0 | 1.58 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.0019293 | 0.0019293 | 0.0019293 | 0.0 | 0.01 Other | | 1.409 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269622 -491.51843 -491.51843 -119.94241 589.88799 -365.39624 -584.31899 -491.51843 0 1269700 -491.51929 -491.51929 8.1251442 14.692252 1.1528622 8.5303185 -491.51929 0 1269800 -491.5193 -491.5193 -0.73094182 0.14291526 -0.15295124 -2.1827895 -491.5193 0 1269900 -491.5193 -491.5193 -1.3205494 -1.0715426 -1.1017397 -1.788366 -491.5193 0 1270000 -491.5193 -491.5193 0.043248477 1.0193558 -3.0831809 2.1935704 -491.5193 0 1270100 -491.5193 -491.5193 -0.02494609 -0.026101607 -0.010917919 -0.037818745 -491.5193 0 1270200 -491.5193 -491.5193 0.011795901 0.00023487131 0.018078708 0.017074123 -491.5193 0 1270300 -491.5193 -491.5193 -0.0001696671 -0.00018071267 -0.00036332768 3.5039069e-05 -491.5193 0 1270400 -491.5193 -491.5193 1.2814903e-07 1.6152566e-07 1.5131261e-07 7.1608819e-08 -491.5193 0 1270500 -491.5193 -491.5193 -7.6915301e-09 2.245384e-08 -1.9274876e-08 -2.6253555e-08 -491.5193 0 1270560 -491.5193 -491.5193 5.9957546e-10 -3.9266321e-09 1.1150455e-08 -5.4250966e-09 -491.5193 0 Loop time of 31.6804 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.518431468 -491.519299458 -491.519299458 Force two-norm initial, final = 0.735824 1.08748e-11 Force max component initial, final = 0.466988 8.82819e-12 Final line search alpha, max atom move = 1 8.82819e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.917 | 28.917 | 28.917 | 0.0 | 91.28 Neigh | 0.60765 | 0.60765 | 0.60765 | 0.0 | 1.92 Comm | 0.47334 | 0.47334 | 0.47334 | 0.0 | 1.49 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.022597 | 0.022597 | 0.022597 | 0.0 | 0.07 Other | | 1.66 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 1270560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270560 -491.53691 -491.53691 -34.390041 400.15795 -325.13573 -178.19235 -491.53691 0 1270600 -491.53705 -491.53705 -2.0792493 0.64397605 0.086271954 -6.9679958 -491.53705 0 1270700 -491.53706 -491.53706 -0.49660363 -0.4890285 -1.8886379 0.88785549 -491.53706 0 1270800 -491.53706 -491.53706 -0.099058122 -0.068177556 -0.026987725 -0.20200909 -491.53706 0 1270900 -491.53706 -491.53706 -0.0028092778 -0.00073407364 -0.0035271892 -0.0041665705 -491.53706 0 1271000 -491.53706 -491.53706 -2.240951e-07 -8.9781978e-06 7.2008982e-06 1.1050143e-06 -491.53706 0 1271100 -491.53706 -491.53706 1.0692933e-07 -1.9128283e-07 1.5191567e-07 3.6015516e-07 -491.53706 0 1271200 -491.53706 -491.53706 7.3101572e-09 1.0923187e-08 1.3536803e-08 -2.5295184e-09 -491.53706 0 1271237 -491.53706 -491.53706 4.5626184e-09 8.064755e-09 5.6753671e-09 -5.2266888e-11 -491.53706 0 Loop time of 22.6462 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.536912364 -491.537063269 -491.537063269 Force two-norm initial, final = 0.435818 8.65774e-12 Force max component initial, final = 0.316764 6.38282e-12 Final line search alpha, max atom move = 1 6.38282e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.82 | 20.82 | 20.82 | 0.0 | 91.94 Neigh | 0.30915 | 0.30915 | 0.30915 | 0.0 | 1.37 Comm | 0.5811 | 0.5811 | 0.5811 | 0.0 | 2.57 Output | 0.020862 | 0.020862 | 0.020862 | 0.0 | 0.09 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.01 Other | | 0.9134 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271237 -491.50719 -491.50719 62.693343 169.0237 -271.5729 290.62923 -491.50719 0 1271300 -491.50742 -491.50742 6.692276 9.4172347 5.5006929 5.1589005 -491.50742 0 1271400 -491.50743 -491.50743 -0.063710949 -0.055584757 0.32916762 -0.46471571 -491.50743 0 1271500 -491.50743 -491.50743 0.071702074 0.091083888 -0.072278533 0.19630087 -491.50743 0 1271600 -491.50743 -491.50743 -0.00091743763 0.0061171097 -0.013931492 0.0050620696 -491.50743 0 1271700 -491.50743 -491.50743 1.5035887e-05 1.3442996e-05 1.660801e-05 1.5056655e-05 -491.50743 0 1271800 -491.50743 -491.50743 1.6131919e-07 1.9204771e-07 2.466379e-07 4.5271959e-08 -491.50743 0 1271873 -491.50743 -491.50743 5.6311474e-08 -2.3838444e-09 1.0662107e-07 6.46972e-08 -491.50743 0 Loop time of 21.3092 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.507192349 -491.507425817 -491.507425817 Force two-norm initial, final = 0.352887 9.9357e-11 Force max component initial, final = 0.230057 8.44106e-11 Final line search alpha, max atom move = 1 8.44106e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.706 | 19.706 | 19.706 | 0.0 | 92.48 Neigh | 0.30892 | 0.30892 | 0.30892 | 0.0 | 1.45 Comm | 0.31213 | 0.31213 | 0.31213 | 0.0 | 1.46 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.01 Other | | 0.9805 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9223 ave 9223 max 9223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 1271873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271873 -491.42938 -491.42938 159.27719 -77.817287 -205.46773 761.1166 -491.42938 0 1271900 -491.43054 -491.43054 51.217064 83.706766 45.723785 24.220641 -491.43054 0 1272000 -491.43066 -491.43066 -0.23292255 0.51676045 -1.9297426 0.71421449 -491.43066 0 1272100 -491.43066 -491.43066 2.4550524 1.9114638 4.7803258 0.67336768 -491.43066 0 1272200 -491.43066 -491.43066 0.90000314 2.3770413 0.44543603 -0.12246787 -491.43066 0 1272300 -491.43066 -491.43066 0.064711638 0.069516638 0.040801847 0.083816429 -491.43066 0 1272400 -491.43066 -491.43066 4.9760317e-05 5.7637962e-05 2.1705991e-05 6.9936997e-05 -491.43066 0 1272500 -491.43066 -491.43066 2.3650218e-07 -5.0469649e-07 -1.0288468e-06 2.2430499e-06 -491.43066 0 1272600 -491.43066 -491.43066 1.425815e-09 -2.1353726e-08 7.7028927e-09 1.7928279e-08 -491.43066 0 1272698 -491.43066 -491.43066 3.3931573e-09 2.8289137e-10 3.4274382e-09 6.4691424e-09 -491.43066 0 Loop time of 27.7283 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 = energy tolerance Energy initial, next-to-last, final = -491.429378257 -491.430657895 -491.430657895 Force two-norm initial, final = 0.661243 8.47665e-12 Force max component initial, final = 0.602507 5.12051e-12 Final line search alpha, max atom move = 1 5.12051e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.37 | 25.37 | 25.37 | 0.0 | 91.49 Neigh | 0.40649 | 0.40649 | 0.40649 | 0.0 | 1.47 Comm | 0.59067 | 0.59067 | 0.59067 | 0.0 | 2.13 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 0.01 Other | | 1.359 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 1272698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272698 -491.30958 -491.30958 247.57742 -308.88323 -140.87748 1192.493 -491.30958 0 1272700 -491.30985 -491.30985 272.52418 440.56149 384.14143 -7.1303956 -491.30985 0 1272800 -491.31258 -491.31258 -0.91878792 13.459779 -20.547213 4.3310709 -491.31258 0 1272900 -491.31259 -491.31259 -0.43817043 -1.9731099 4.7126818 -4.0540833 -491.31259 0 1273000 -491.31259 -491.31259 -1.1524728 -0.74985792 -2.3975218 -0.31003866 -491.31259 0 1273100 -491.31259 -491.31259 -0.093587227 -0.13511338 -0.10763366 -0.038014642 -491.31259 0 1273200 -491.31259 -491.31259 -0.081236461 -0.22943009 -0.066156556 0.051877262 -491.31259 0 1273300 -491.31259 -491.31259 -0.028189842 -0.03425 -0.013696766 -0.036622758 -491.31259 0 1273340 -491.31259 -491.31259 -0.0091532855 -0.0093239092 -0.0031348609 -0.015001086 -491.31259 0 Loop time of 22.2524 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.309579849 -491.312590984 -491.312590984 Force two-norm initial, final = 1.03355 1.47133e-05 Force max component initial, final = 0.944076 1.18743e-05 Final line search alpha, max atom move = 1 1.18743e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.854 | 19.854 | 19.854 | 0.0 | 89.22 Neigh | 0.78215 | 0.78215 | 0.78215 | 0.0 | 3.51 Comm | 0.53693 | 0.53693 | 0.53693 | 0.0 | 2.41 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.017855 | 0.017855 | 0.017855 | 0.0 | 0.08 Other | | 1.061 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273340 -491.15841 -491.15841 317.97515 -507.03733 -74.120426 1535.0832 -491.15841 0 1273400 -491.16313 -491.16313 -38.087419 24.754982 -67.070127 -71.94711 -491.16313 0 1273500 -491.16324 -491.16324 -9.4084348 -20.210493 -4.9991739 -3.0156381 -491.16324 0 1273600 -491.16324 -491.16324 0.27066486 1.1598052 0.83550432 -1.1833149 -491.16324 0 1273700 -491.16324 -491.16324 0.17537377 0.92061664 -0.093467564 -0.30102778 -491.16324 0 1273800 -491.16324 -491.16324 -0.0028023025 -0.0024717508 -0.023824857 0.0178897 -491.16324 0 1273900 -491.16324 -491.16324 -3.9345828e-05 0.00014525018 -0.00033620778 7.2920112e-05 -491.16324 0 1274000 -491.16324 -491.16324 -6.1665063e-06 -4.1589627e-06 -7.9344597e-06 -6.4060964e-06 -491.16324 0 1274100 -491.16324 -491.16324 2.661926e-08 2.3616104e-08 2.6606157e-08 2.9635518e-08 -491.16324 0 1274130 -491.16324 -491.16324 -4.838264e-09 -5.4572849e-09 -1.2575151e-10 -8.9317554e-09 -491.16324 0 Loop time of 26.7651 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.158405153 -491.163242242 -491.163242242 Force two-norm initial, final = 1.34624 1.03808e-11 Force max component initial, final = 1.21548 7.07086e-12 Final line search alpha, max atom move = 1 7.07086e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.097 | 24.097 | 24.097 | 0.0 | 90.03 Neigh | 0.68318 | 0.68318 | 0.68318 | 0.0 | 2.55 Comm | 0.62915 | 0.62915 | 0.62915 | 0.0 | 2.35 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0018842 | 0.0018842 | 0.0018842 | 0.0 | 0.01 Other | | 1.354 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274130 -490.98843 -490.98843 365.07424 -647.8602 -21.895528 1764.9784 -490.98843 0 1274200 -490.99452 -490.99452 -25.925725 -96.204983 69.945317 -51.51751 -490.99452 0 1274300 -490.99461 -490.99461 9.9026281 4.5831485 18.960181 6.1645542 -490.99461 0 1274400 -490.99461 -490.99461 -0.31324631 -0.13158982 -0.63448295 -0.17366614 -490.99461 0 1274500 -490.99461 -490.99461 0.0017609347 0.00070962437 0.0038590171 0.00071416253 -490.99461 0 1274600 -490.99461 -490.99461 -0.0020195562 0.0061108296 -0.0012383053 -0.010931193 -490.99461 0 1274700 -490.99461 -490.99461 -2.4339266e-06 1.6866591e-05 2.086264e-05 -4.5031011e-05 -490.99461 0 1274800 -490.99461 -490.99461 -3.7877739e-07 7.4014103e-08 -7.413704e-07 -4.6897588e-07 -490.99461 0 1274900 -490.99461 -490.99461 3.5903638e-08 3.6675227e-08 2.9876604e-08 4.1159084e-08 -490.99461 0 1274943 -490.99461 -490.99461 -1.0202775e-08 -4.3820896e-10 -2.1022143e-08 -9.1479731e-09 -490.99461 0 Loop time of 27.8478 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.988426823 -490.994609576 -490.994609576 Force two-norm initial, final = 1.56138 1.95962e-11 Force max component initial, final = 1.39778 1.66511e-11 Final line search alpha, max atom move = 1 1.66511e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.923 | 24.923 | 24.923 | 0.0 | 89.50 Neigh | 0.8134 | 0.8134 | 0.8134 | 0.0 | 2.92 Comm | 0.63 | 0.63 | 0.63 | 0.0 | 2.26 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 0.01 Other | | 1.479 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274943 -490.81193 -490.81193 385.78738 -732.22637 16.235664 1873.3528 -490.81193 0 1275000 -490.81847 -490.81847 10.53138 9.7746958 -23.751412 45.570855 -490.81847 0 1275100 -490.81867 -490.81867 -3.8132163 -1.1883408 -6.1191419 -4.1321661 -490.81867 0 1275200 -490.81868 -490.81868 2.3547498 2.2229329 1.2957897 3.5455269 -490.81868 0 1275300 -490.81868 -490.81868 0.032598152 0.076490014 -0.0067197505 0.028024192 -490.81868 0 1275400 -490.81868 -490.81868 0.00010473577 0.00019466986 -0.00012381656 0.000243354 -490.81868 0 1275500 -490.81868 -490.81868 8.3362359e-08 -2.9600011e-08 -1.0356806e-07 3.8325515e-07 -490.81868 0 1275600 -490.81868 -490.81868 -2.9316181e-08 -1.3085837e-08 -3.7042473e-08 -3.7820233e-08 -490.81868 0 1275630 -490.81868 -490.81868 -6.5761411e-10 -1.20246e-09 -3.7294909e-09 2.9591086e-09 -490.81868 0 Loop time of 23.6159 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 = -490.81192995 -490.81867614 -490.81867614 Force two-norm initial, final = 1.66782 8.33702e-12 Force max component initial, final = 1.48394 2.9547e-12 Final line search alpha, max atom move = 1 2.9547e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.976 | 20.976 | 20.976 | 0.0 | 88.82 Neigh | 0.80529 | 0.80529 | 0.80529 | 0.0 | 3.41 Comm | 0.55156 | 0.55156 | 0.55156 | 0.0 | 2.34 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.022059 | 0.022059 | 0.022059 | 0.0 | 0.09 Other | | 1.261 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275630 -490.89788 -490.89788 -171.11109 10.035797 297.35651 -820.72557 -490.89788 0 1275700 -490.8992 -490.8992 -2.8663797 17.052493 -29.282527 3.6308944 -490.8992 0 1275800 -490.89923 -490.89923 0.78249676 3.7740602 -1.5611299 0.13456004 -490.89923 0 1275900 -490.89923 -490.89923 0.68844652 2.9771407 1.3028884 -2.2146895 -490.89923 0 1276000 -490.89923 -490.89923 -0.13059878 0.71911359 -0.64825707 -0.46265287 -490.89923 0 1276100 -490.89923 -490.89923 0.010369456 -0.044069356 0.037364884 0.037812839 -490.89923 0 1276200 -490.89923 -490.89923 0.00065712493 -0.001159079 0.0027433923 0.00038706149 -490.89923 0 1276300 -490.89923 -490.89923 3.9171045e-05 0.00016150612 0.00022290463 -0.00026689761 -490.89923 0 1276400 -490.89923 -490.89923 1.6572158e-07 1.5911408e-06 6.9784349e-07 -1.7918195e-06 -490.89923 0 1276419 -490.89923 -490.89923 -3.2469073e-07 -4.8895895e-07 -1.9765278e-07 -2.8746046e-07 -490.89923 0 Loop time of 26.8366 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.8978848 -490.899234478 -490.899234478 Force two-norm initial, final = 0.724025 4.78302e-10 Force max component initial, final = 0.65028 3.87373e-10 Final line search alpha, max atom move = 1 3.87373e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.415 | 24.415 | 24.415 | 0.0 | 90.98 Neigh | 0.67296 | 0.67296 | 0.67296 | 0.0 | 2.51 Comm | 0.49527 | 0.49527 | 0.49527 | 0.0 | 1.85 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.01 Other | | 1.251 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276419 -490.72872 -490.72872 360.34717 -772.81407 96.579088 1757.2765 -490.72872 0 1276500 -490.73458 -490.73458 11.545541 -30.649859 53.901821 11.38466 -490.73458 0 1276600 -490.73463 -490.73463 -4.3342055 -2.9721832 -3.3145917 -6.7158414 -490.73463 0 1276700 -490.73463 -490.73463 0.0033672516 0.028687573 -0.05958063 0.040994812 -490.73463 0 1276800 -490.73463 -490.73463 -0.018735589 -0.033365099 0.011181417 -0.034023085 -490.73463 0 1276900 -490.73463 -490.73463 -0.00031131951 -0.00060419852 -0.00025475978 -7.5000227e-05 -490.73463 0 1277000 -490.73463 -490.73463 1.3320576e-07 2.7489407e-07 -2.438021e-07 3.685253e-07 -490.73463 0 1277100 -490.73463 -490.73463 1.5764039e-08 1.8179076e-08 1.0455574e-08 1.8657468e-08 -490.73463 0 1277187 -490.73463 -490.73463 -5.1674307e-09 -3.8529336e-09 1.226195e-08 -2.3911309e-08 -490.73463 0 Loop time of 26.407 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 = -490.728723153 -490.734629991 -490.734629991 Force two-norm initial, final = 1.59106 2.23739e-11 Force max component initial, final = 1.39217 1.89402e-11 Final line search alpha, max atom move = 1 1.89402e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.859 | 23.859 | 23.859 | 0.0 | 90.35 Neigh | 0.9803 | 0.9803 | 0.9803 | 0.0 | 3.71 Comm | 0.51151 | 0.51151 | 0.51151 | 0.0 | 1.94 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 0.01 Other | | 1.054 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277187 -490.57473 -490.57473 340.70954 -747.4414 102.06356 1667.5064 -490.57473 0 1277200 -490.57908 -490.57908 117.60237 71.196491 -96.132563 377.74319 -490.57908 0 1277300 -490.57993 -490.57993 -0.2039208 -3.1766979 1.5793127 0.98562279 -490.57993 0 1277400 -490.57994 -490.57994 -0.35369559 -2.6562894 -1.7140557 3.3092583 -490.57994 0 1277500 -490.57994 -490.57994 0.44669251 0.93316134 -0.68523178 1.092148 -490.57994 0 1277600 -490.57994 -490.57994 -0.15978793 -0.93331618 0.87887919 -0.4249268 -490.57994 0 1277700 -490.57994 -490.57994 -0.010298521 -0.0011824341 0.017930809 -0.047643939 -490.57994 0 1277800 -490.57994 -490.57994 -0.00014236981 0.00053112377 0.00044116631 -0.0013993995 -490.57994 0 1277900 -490.57994 -490.57994 -2.2576608e-07 -2.2293549e-05 -3.8554055e-06 2.5471656e-05 -490.57994 0 1278000 -490.57994 -490.57994 4.144673e-08 1.0407423e-08 1.1110926e-07 2.82351e-09 -490.57994 0 1278100 -490.57994 -490.57994 -2.9813947e-08 -1.3296006e-08 -5.3224665e-08 -2.292117e-08 -490.57994 0 1278200 -490.57994 -490.57994 2.1527311e-09 6.030047e-10 1.3155316e-09 4.5396569e-09 -490.57994 0 1278245 -490.57994 -490.57994 -1.4469563e-09 3.0110558e-10 2.9214304e-10 -4.9341175e-09 -490.57994 0 Loop time of 35.8271 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 = energy tolerance Energy initial, next-to-last, final = -490.574734974 -490.579941267 -490.579941267 Force two-norm initial, final = 1.51388 4.51457e-12 Force max component initial, final = 1.32136 3.90933e-12 Final line search alpha, max atom move = 1 3.90933e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.6 | 32.6 | 32.6 | 0.0 | 90.99 Neigh | 0.85554 | 0.85554 | 0.85554 | 0.0 | 2.39 Comm | 0.8056 | 0.8056 | 0.8056 | 0.0 | 2.25 Output | 0.020978 | 0.020978 | 0.020978 | 0.0 | 0.06 Modify | 0.0024598 | 0.0024598 | 0.0024598 | 0.0 | 0.01 Other | | 1.543 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278245 -490.43832 -490.43832 308.87308 -675.52936 102.20062 1499.948 -490.43832 0 1278300 -490.44234 -490.44234 -69.927767 -30.837421 -141.1263 -37.819581 -490.44234 0 1278400 -490.44244 -490.44244 0.56907936 0.93152527 -0.19753227 0.97324508 -490.44244 0 1278500 -490.44244 -490.44244 0.29779029 0.43301923 0.30377625 0.1565754 -490.44244 0 1278600 -490.44244 -490.44244 -0.25326227 -0.17960099 -0.2857668 -0.29441904 -490.44244 0 1278700 -490.44244 -490.44244 0.00016907003 0.0002703307 8.2773606e-05 0.00015410577 -490.44244 0 1278800 -490.44244 -490.44244 6.6647309e-05 0.00014616792 4.824272e-05 5.5312823e-06 -490.44244 0 1278900 -490.44244 -490.44244 1.2640587e-07 1.9720783e-07 1.4063012e-07 4.1379652e-08 -490.44244 0 1279000 -490.44244 -490.44244 8.3503247e-09 2.4765212e-08 -3.0722927e-09 3.3580551e-09 -490.44244 0 1279100 -490.44244 -490.44244 -8.2152833e-09 -4.0364649e-08 1.2921174e-08 2.797625e-09 -490.44244 0 1279151 -490.44244 -490.44244 -3.1686526e-09 -6.3588657e-09 1.9145737e-09 -5.0616658e-09 -490.44244 0 Loop time of 30.9693 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.438320242 -490.44244216 -490.44244216 Force two-norm initial, final = 1.36226 7.37866e-12 Force max component initial, final = 1.18886 5.04213e-12 Final line search alpha, max atom move = 1 5.04213e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.241 | 28.241 | 28.241 | 0.0 | 91.19 Neigh | 0.7607 | 0.7607 | 0.7607 | 0.0 | 2.46 Comm | 0.60743 | 0.60743 | 0.60743 | 0.0 | 1.96 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0021083 | 0.0021083 | 0.0021083 | 0.0 | 0.01 Other | | 1.357 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279151 -490.32469 -490.32469 256.04161 -576.75004 87.0961 1257.7788 -490.32469 0 1279200 -490.3275 -490.3275 -11.525885 -19.868963 -8.1306547 -6.5780379 -490.3275 0 1279300 -490.32757 -490.32757 -0.71994432 -0.44905616 -0.10968173 -1.6010951 -490.32757 0 1279400 -490.32757 -490.32757 0.73432203 -0.47548051 1.1459649 1.5324817 -490.32757 0 1279500 -490.32757 -490.32757 0.054563624 0.024126867 0.074847169 0.064716836 -490.32757 0 1279600 -490.32757 -490.32757 1.5483354e-06 -3.3328517e-06 4.1090161e-06 3.8688418e-06 -490.32757 0 1279646 -490.32757 -490.32757 -1.6009444e-08 2.5550525e-07 -2.7236095e-07 -3.1172625e-08 -490.32757 0 Loop time of 17.0726 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.324692574 -490.327567518 -490.327567518 Force two-norm initial, final = 1.1454 5.60124e-10 Force max component initial, final = 0.997121 2.1594e-10 Final line search alpha, max atom move = 1 2.1594e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.268 | 15.268 | 15.268 | 0.0 | 89.43 Neigh | 0.58991 | 0.58991 | 0.58991 | 0.0 | 3.46 Comm | 0.31532 | 0.31532 | 0.31532 | 0.0 | 1.85 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.01 Other | | 0.8977 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279646 -490.2375 -490.2375 198.6308 -442.18777 69.46031 968.61986 -490.2375 0 1279700 -490.23915 -490.23915 28.049104 38.030702 24.697231 21.419379 -490.23915 0 1279800 -490.2392 -490.2392 -0.12937345 -4.1391854 3.1724373 0.57862774 -490.2392 0 1279900 -490.2392 -490.2392 0.57117342 -0.097263321 1.1069655 0.70381812 -490.2392 0 1280000 -490.2392 -490.2392 -0.0030917176 -0.0029513886 -0.00047939265 -0.0058443714 -490.2392 0 1280100 -490.2392 -490.2392 -0.00077122974 0.0029713525 -0.0042893351 -0.00099570671 -490.2392 0 1280200 -490.2392 -490.2392 7.2244284e-07 -1.014854e-05 3.480435e-06 8.8354331e-06 -490.2392 0 1280300 -490.2392 -490.2392 -6.8067765e-08 3.7040111e-08 -1.0060951e-07 -1.406339e-07 -490.2392 0 1280400 -490.2392 -490.2392 1.3818128e-08 1.7528454e-08 2.1354452e-08 2.5714771e-09 -490.2392 0 1280500 -490.2392 -490.2392 1.9156014e-08 1.2923802e-08 3.165446e-08 1.2889779e-08 -490.2392 0 1280532 -490.2392 -490.2392 -1.5856473e-09 5.0609115e-09 5.2622863e-09 -1.508014e-08 -490.2392 0 Loop time of 30.05 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 = -490.237495895 -490.239200995 -490.239200995 Force two-norm initial, final = 0.881648 1.40623e-11 Force max component initial, final = 0.768024 1.19563e-11 Final line search alpha, max atom move = 1 1.19563e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.796 | 27.796 | 27.796 | 0.0 | 92.50 Neigh | 0.37862 | 0.37862 | 0.37862 | 0.0 | 1.26 Comm | 0.43755 | 0.43755 | 0.43755 | 0.0 | 1.46 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.00 Modify | 0.0020926 | 0.0020926 | 0.0020926 | 0.0 | 0.01 Other | | 1.435 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 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 : 1280532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280532 -490.17907 -490.17907 135.50404 -297.3304 47.248043 656.59448 -490.17907 0 1280600 -490.17983 -490.17983 0.70127597 4.5026548 -10.605665 8.2068381 -490.17983 0 1280700 -490.17985 -490.17985 -0.88500189 -1.6955546 -5.7864171 4.826966 -490.17985 0 1280800 -490.17985 -490.17985 1.6197075 0.76650952 0.85729937 3.2353136 -490.17985 0 1280900 -490.17985 -490.17985 -0.090997014 0.30792566 -0.77211472 0.19119801 -490.17985 0 1281000 -490.17985 -490.17985 0.0026315332 -0.012361961 0.00084231133 0.01941425 -490.17985 0 1281100 -490.17985 -490.17985 1.8183202e-05 -0.00026145078 0.00018341378 0.00013258661 -490.17985 0 1281161 -490.17985 -490.17985 -4.3605705e-05 -0.00025497858 5.7925108e-05 6.623636e-05 -490.17985 0 Loop time of 21.2895 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.17906688 -490.17984772 -490.17984772 Force two-norm initial, final = 0.596669 2.2904e-07 Force max component initial, final = 0.52069 2.02238e-07 Final line search alpha, max atom move = 1 2.02238e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.46 | 19.46 | 19.46 | 0.0 | 91.41 Neigh | 0.3468 | 0.3468 | 0.3468 | 0.0 | 1.63 Comm | 0.38452 | 0.38452 | 0.38452 | 0.0 | 1.81 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.10 Other | | 1.076 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 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 : 1281161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281161 -490.15084 -490.15084 66.611579 -142.83131 23.177012 319.48903 -490.15084 0 1281200 -490.15103 -490.15103 -6.9015246 8.2297244 -28.892071 -0.042227658 -490.15103 0 1281300 -490.15104 -490.15104 -1.6115197 -1.9019244 -2.5835551 -0.34907966 -490.15104 0 1281400 -490.15104 -490.15104 -0.18203351 -0.07482164 0.13806137 -0.60934025 -490.15104 0 1281500 -490.15104 -490.15104 -0.095695 -0.25754181 0.16416411 -0.1937073 -490.15104 0 1281600 -490.15104 -490.15104 -0.025872387 -0.004329223 -0.0085212639 -0.064766674 -490.15104 0 1281700 -490.15104 -490.15104 -1.4303791e-05 4.0820665e-05 9.2288206e-05 -0.00017602024 -490.15104 0 1281794 -490.15104 -490.15104 -2.9972845e-08 1.1483661e-07 -4.5988922e-08 -1.5876622e-07 -490.15104 0 Loop time of 21.3207 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.150840983 -490.151037947 -490.151037947 Force two-norm initial, final = 0.290447 2.1093e-10 Force max component initial, final = 0.253384 1.25914e-10 Final line search alpha, max atom move = 1 1.25914e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.693 | 19.693 | 19.693 | 0.0 | 92.37 Neigh | 0.28598 | 0.28598 | 0.28598 | 0.0 | 1.34 Comm | 0.31503 | 0.31503 | 0.31503 | 0.0 | 1.48 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.01 Other | | 1.025 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 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 : 1281794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281794 -490.15341 -490.15341 -5.0983743 12.488353 -2.3483157 -25.43516 -490.15341 0 1281800 -490.15342 -490.15342 -9.4453848 -10.148666 4.9454839 -23.132972 -490.15342 0 1281900 -490.15343 -490.15343 -0.072309485 0.1510834 -0.61607145 0.24805958 -490.15343 0 1282000 -490.15343 -490.15343 0.22042902 0.38011744 0.050301212 0.23086842 -490.15343 0 1282100 -490.15343 -490.15343 -0.031733878 -0.10372086 0.068814421 -0.060295192 -490.15343 0 1282200 -490.15343 -490.15343 0.015260523 0.069865276 0.038630476 -0.062714185 -490.15343 0 1282300 -490.15343 -490.15343 3.1222693e-06 4.0428653e-06 -2.561356e-05 3.0937503e-05 -490.15343 0 1282400 -490.15343 -490.15343 3.9593697e-08 5.5233641e-08 1.6827303e-07 -1.0472558e-07 -490.15343 0 1282500 -490.15343 -490.15343 -8.9251634e-09 -1.0575864e-08 -9.596646e-09 -6.6029803e-09 -490.15343 0 1282514 -490.15343 -490.15343 3.9427844e-08 4.1006227e-08 1.3034193e-08 6.4243111e-08 -490.15343 0 Loop time of 24.0103 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.153408928 -490.15342655 -490.15342655 Force two-norm initial, final = 0.0337175 6.32294e-11 Force max component initial, final = 0.0201734 5.09533e-11 Final line search alpha, max atom move = 1 5.09533e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.244 | 22.244 | 22.244 | 0.0 | 92.64 Neigh | 0.096962 | 0.096962 | 0.096962 | 0.0 | 0.40 Comm | 0.45196 | 0.45196 | 0.45196 | 0.0 | 1.88 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0016942 | 0.0016942 | 0.0016942 | 0.0 | 0.01 Other | | 1.216 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 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 : 1282514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282514 -490.18671 -490.18671 -71.993941 170.41851 -26.142583 -360.25775 -490.18671 0 1282600 -490.18696 -490.18696 3.6462718 0.85162525 9.0943791 0.99281087 -490.18696 0 1282700 -490.18696 -490.18696 0.64626209 4.0239971 0.59328423 -2.6784951 -490.18696 0 1282800 -490.18696 -490.18696 0.018128055 0.024865984 -0.014979851 0.044498031 -490.18696 0 1282900 -490.18696 -490.18696 0.0004071358 0.0012694511 0.00014422733 -0.00019227103 -490.18696 0 1282938 -490.18696 -490.18696 -0.00011959492 0.00022675382 0.00014470398 -0.00073024255 -490.18696 0 Loop time of 14.4059 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.186706706 -490.186961219 -490.186961219 Force two-norm initial, final = 0.330539 3.54832e-06 Force max component initial, final = 0.28573 8.54277e-07 Final line search alpha, max atom move = 1 8.54277e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.254 | 13.254 | 13.254 | 0.0 | 92.00 Neigh | 0.38436 | 0.38436 | 0.38436 | 0.0 | 2.67 Comm | 0.22385 | 0.22385 | 0.22385 | 0.0 | 1.55 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.01 Other | | 0.5425 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 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 : 1282938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282938 -490.24996 -490.24996 -138.54758 318.88906 -48.541845 -685.98996 -490.24996 0 1283000 -490.25081 -490.25081 2.3108432 24.765976 -14.639645 -3.1938005 -490.25081 0 1283100 -490.25084 -490.25084 -0.36235023 0.85913247 -0.41744078 -1.5287424 -490.25084 0 1283200 -490.25084 -490.25084 0.20991641 0.07351503 0.21675197 0.33948224 -490.25084 0 1283300 -490.25084 -490.25084 -0.0020680561 -0.011330171 -0.027876301 0.033002304 -490.25084 0 1283383 -490.25084 -490.25084 -0.012985249 0.0041866207 -0.0016470207 -0.041495348 -490.25084 0 Loop time of 15.4708 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.249957135 -490.250837127 -490.250837127 Force two-norm initial, final = 0.625991 3.31783e-05 Force max component initial, final = 0.544049 3.29109e-05 Final line search alpha, max atom move = 1 3.29109e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.519 | 13.519 | 13.519 | 0.0 | 87.39 Neigh | 0.79207 | 0.79207 | 0.79207 | 0.0 | 5.12 Comm | 0.38977 | 0.38977 | 0.38977 | 0.0 | 2.52 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.01 Other | | 0.7686 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 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 : 1283383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283383 -490.34158 -490.34158 -198.38825 450.12854 -68.760543 -976.53273 -490.34158 0 1283400 -490.34309 -490.34309 14.856357 97.721281 -199.7479 146.59569 -490.34309 0 1283500 -490.34338 -490.34338 13.21251 8.6119816 42.489457 -11.463909 -490.34338 0 1283600 -490.34339 -490.34339 -0.05860967 -1.905926 -1.578884 3.3089811 -490.34339 0 1283700 -490.34339 -490.34339 -0.232812 -2.1902376 1.8977087 -0.40590702 -490.34339 0 1283800 -490.34339 -490.34339 0.040271174 0.034793361 0.2105021 -0.12448194 -490.34339 0 1283900 -490.34339 -490.34339 0.0040481704 0.0077123801 -0.0016615527 0.0060936839 -490.34339 0 1284000 -490.34339 -490.34339 0.00044631429 0.0013205704 0.00061357711 -0.00059520461 -490.34339 0 1284100 -490.34339 -490.34339 -0.00011622718 -0.00012152482 -0.00011207229 -0.00011508442 -490.34339 0 1284200 -490.34339 -490.34339 5.8022197e-08 3.1253993e-07 -4.5024655e-08 -9.3448686e-08 -490.34339 0 1284256 -490.34339 -490.34339 4.3046096e-09 8.8959929e-09 -1.452396e-08 1.8541796e-08 -490.34339 0 Loop time of 31.0774 on 1 procs for 873 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 = -490.341576597 -490.343390058 -490.343390058 Force two-norm initial, final = 0.890158 4.18125e-11 Force max component initial, final = 0.774396 1.47048e-11 Final line search alpha, max atom move = 1 1.47048e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.952 | 27.952 | 27.952 | 0.0 | 89.94 Neigh | 1.122 | 1.122 | 1.122 | 0.0 | 3.61 Comm | 0.56769 | 0.56769 | 0.56769 | 0.0 | 1.83 Output | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.00 Modify | 0.022545 | 0.022545 | 0.022545 | 0.0 | 0.07 Other | | 1.413 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284256 -490.45895 -490.45895 -255.99308 565.64068 -87.249194 -1246.3707 -490.45895 0 1284300 -490.46178 -490.46178 -10.653592 -36.600582 -45.784348 50.424154 -490.46178 0 1284400 -490.46191 -490.46191 4.5042487 7.4538454 2.968021 3.0908797 -490.46191 0 1284500 -490.46191 -490.46191 1.2115966 0.59396873 0.31682282 2.7239982 -490.46191 0 1284600 -490.46191 -490.46191 -0.34325059 -0.91747863 0.13492524 -0.24719838 -490.46191 0 1284700 -490.46191 -490.46191 -0.078975277 0.062829569 -0.36787699 0.068121594 -490.46191 0 1284800 -490.46191 -490.46191 -0.00065043367 0.0012191941 0.00060697735 -0.0037774725 -490.46191 0 1284900 -490.46191 -490.46191 -0.00044254663 0.0002560261 -0.003247474 0.001663808 -490.46191 0 1285000 -490.46191 -490.46191 2.2600185e-05 1.6344504e-05 1.7150512e-05 3.4305538e-05 -490.46191 0 1285021 -490.46191 -490.46191 2.3077706e-05 2.0761464e-05 2.1753339e-05 2.6718315e-05 -490.46191 0 Loop time of 27.6759 on 1 procs for 765 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.45894963 -490.461913708 -490.461913708 Force two-norm initial, final = 1.13263 3.23126e-08 Force max component initial, final = 0.988236 2.11867e-08 Final line search alpha, max atom move = 1 2.11867e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.957 | 24.957 | 24.957 | 0.0 | 90.18 Neigh | 0.73393 | 0.73393 | 0.73393 | 0.0 | 2.65 Comm | 0.5513 | 0.5513 | 0.5513 | 0.0 | 1.99 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 0.01 Other | | 1.431 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285021 -490.59822 -490.59822 -295.95046 655.01682 -93.731622 -1449.1366 -490.59822 0 1285100 -490.60228 -490.60228 28.093876 -11.412436 52.571497 43.122566 -490.60228 0 1285200 -490.60234 -490.60234 0.19762022 -1.3882327 -1.2349082 3.2160016 -490.60234 0 1285300 -490.60234 -490.60234 -1.7347889 0.73693756 -0.95963602 -4.9816682 -490.60234 0 1285400 -490.60234 -490.60234 -0.054658996 -0.12127699 -0.92638204 0.88368204 -490.60234 0 1285500 -490.60234 -490.60234 -0.0013725482 -0.034673759 0.014015871 0.016540243 -490.60234 0 1285600 -490.60234 -490.60234 -5.9415649e-05 -0.00047727624 -0.00054676946 0.00084579875 -490.60234 0 1285700 -490.60234 -490.60234 -6.2092215e-05 -0.00019161326 0.0010522651 -0.0010469285 -490.60234 0 1285800 -490.60234 -490.60234 7.5394335e-07 9.8359519e-07 1.4013911e-06 -1.2315621e-07 -490.60234 0 1285900 -490.60234 -490.60234 -5.5896448e-09 -1.0037544e-08 -3.8324166e-09 -2.8989732e-09 -490.60234 0 1285952 -490.60234 -490.60234 8.779755e-09 1.0440568e-08 -1.1782585e-09 1.7076955e-08 -490.60234 0 Loop time of 33.6345 on 1 procs for 931 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.598215902 -490.602341528 -490.602341528 Force two-norm initial, final = 1.31655 1.61373e-11 Force max component initial, final = 1.1488 1.35393e-11 Final line search alpha, max atom move = 1 1.35393e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.535 | 30.535 | 30.535 | 0.0 | 90.79 Neigh | 0.93003 | 0.93003 | 0.93003 | 0.0 | 2.77 Comm | 0.60649 | 0.60649 | 0.60649 | 0.0 | 1.80 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.0022557 | 0.0022557 | 0.0022557 | 0.0 | 0.01 Other | | 1.56 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285952 -490.75388 -490.75388 -330.40945 702.53769 -96.219753 -1597.5463 -490.75388 0 1286000 -490.75874 -490.75874 -17.759073 11.078716 -10.76195 -53.593985 -490.75874 0 1286100 -490.759 -490.759 -1.7461153 -2.891865 -1.7010953 -0.64538552 -490.759 0 1286200 -490.759 -490.759 -0.031663121 -0.28501806 -0.14488019 0.33490889 -490.759 0 1286300 -490.759 -490.759 0.0042155286 -0.066674984 0.05383765 0.02548392 -490.759 0 1286348 -490.759 -490.759 -0.0017123821 -0.065624129 0.082606789 -0.022119807 -490.759 0 Loop time of 14.6337 on 1 procs for 396 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.753883886 -490.758999334 -490.758999334 Force two-norm initial, final = 1.44534 8.58095e-05 Force max component initial, final = 1.26618 6.54639e-05 Final line search alpha, max atom move = 1 6.54639e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.11 | 13.11 | 13.11 | 0.0 | 89.59 Neigh | 0.67411 | 0.67411 | 0.67411 | 0.0 | 4.61 Comm | 0.28574 | 0.28574 | 0.28574 | 0.0 | 1.95 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.01 Other | | 0.5628 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286348 -490.91866 -490.91866 -344.50012 720.60904 -89.673882 -1664.4355 -490.91866 0 1286400 -490.92404 -490.92404 19.72639 0.38658117 69.751424 -10.958837 -490.92404 0 1286500 -490.92435 -490.92435 1.2276717 -1.9839584 -15.425011 21.091985 -490.92435 0 1286600 -490.92435 -490.92435 4.8507431 8.7006414 4.3992328 1.4523552 -490.92435 0 1286700 -490.92435 -490.92435 -0.49190822 -1.6937135 0.16219173 0.055797071 -490.92435 0 1286800 -490.92435 -490.92435 0.33090728 0.48075481 0.2916935 0.22027351 -490.92435 0 1286900 -490.92435 -490.92435 -0.1865894 -0.10518551 -0.11860175 -0.33598094 -490.92435 0 1287000 -490.92435 -490.92435 0.0018123045 0.00065056334 0.0024627513 0.0023235989 -490.92435 0 1287100 -490.92435 -490.92435 2.0348751e-07 6.7709752e-05 -6.2920575e-05 -4.1787141e-06 -490.92435 0 1287200 -490.92435 -490.92435 5.7466843e-08 1.5259159e-07 -1.4158316e-07 1.613921e-07 -490.92435 0 1287297 -490.92435 -490.92435 -9.6790405e-09 -1.7296734e-08 -3.0305852e-08 1.8565464e-08 -490.92435 0 Loop time of 34.5892 on 1 procs for 949 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.918660504 -490.924351668 -490.924351668 Force two-norm initial, final = 1.50256 3.14454e-11 Force max component initial, final = 1.31889 2.40111e-11 Final line search alpha, max atom move = 1 2.40111e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.056 | 31.056 | 31.056 | 0.0 | 89.78 Neigh | 1.1081 | 1.1081 | 1.1081 | 0.0 | 3.20 Comm | 0.8916 | 0.8916 | 0.8916 | 0.0 | 2.58 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0023015 | 0.0023015 | 0.0023015 | 0.0 | 0.01 Other | | 1.531 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 91 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287297 -491.08322 -491.08322 -337.78846 689.28506 -70.264178 -1632.3863 -491.08322 0 1287300 -491.08487 -491.08487 -103.10721 -1554.5488 1394.2288 -149.00167 -491.08487 0 1287400 -491.08878 -491.08878 17.102365 -12.491686 7.5608802 56.2379 -491.08878 0 1287500 -491.08885 -491.08885 -3.635021 -3.6002036 -4.0592742 -3.2455853 -491.08885 0 1287600 -491.08885 -491.08885 1.5619499 1.384041 -0.56701772 3.8688263 -491.08885 0 1287700 -491.08885 -491.08885 -0.16706913 0.098993833 0.10221691 -0.70241812 -491.08885 0 1287800 -491.08885 -491.08885 0.0074270365 0.021693478 -0.018748653 0.019336284 -491.08885 0 1287900 -491.08885 -491.08885 0.00021017953 0.00046842884 0.0039531241 -0.0037910144 -491.08885 0 1288000 -491.08885 -491.08885 0.00013888989 5.1383246e-05 0.00023160532 0.00013368111 -491.08885 0 1288100 -491.08885 -491.08885 3.886063e-09 -3.4692201e-09 1.0217912e-08 4.9094969e-09 -491.08885 0 1288127 -491.08885 -491.08885 4.1983013e-09 1.4916903e-08 4.691413e-09 -7.0134122e-09 -491.08885 0 Loop time of 31.3986 on 1 procs for 830 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.083220088 -491.088849661 -491.088849661 Force two-norm initial, final = 1.46876 1.65536e-11 Force max component initial, final = 1.29319 1.18113e-11 Final line search alpha, max atom move = 1 1.18113e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.383 | 27.383 | 27.383 | 0.0 | 87.21 Neigh | 1.8379 | 1.8379 | 1.8379 | 0.0 | 5.85 Comm | 0.60682 | 0.60682 | 0.60682 | 0.0 | 1.93 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.00 Modify | 0.0023263 | 0.0023263 | 0.0023263 | 0.0 | 0.01 Other | | 1.568 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 170 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288127 -491.23633 -491.23633 -307.73759 603.84992 -36.19573 -1490.8669 -491.23633 0 1288200 -491.24103 -491.24103 15.215538 -16.906631 -29.832722 92.385967 -491.24103 0 1288300 -491.24115 -491.24115 -5.4119239 -4.4391318 -4.8053898 -6.99125 -491.24115 0 1288400 -491.24115 -491.24115 1.2899898 0.8037851 2.1621676 0.90401666 -491.24115 0 1288500 -491.24115 -491.24115 0.16062076 0.35099204 0.57799671 -0.44712646 -491.24115 0 1288600 -491.24115 -491.24115 -7.7294405e-05 0.0044968802 0.007982279 -0.012711042 -491.24115 0 1288700 -491.24115 -491.24115 -3.9135571e-05 -0.00019014015 7.6141119e-05 -3.4076873e-06 -491.24115 0 1288800 -491.24115 -491.24115 1.2193251e-06 2.1246958e-06 3.6361029e-06 -2.1028235e-06 -491.24115 0 1288900 -491.24115 -491.24115 1.3651047e-08 -1.6464494e-08 8.0792755e-10 5.6609708e-08 -491.24115 0 1289000 -491.24115 -491.24115 5.5454175e-09 3.968572e-09 5.3940135e-09 7.2736669e-09 -491.24115 0 1289057 -491.24115 -491.24115 -6.7316338e-09 -9.1486737e-09 2.0619497e-09 -1.3108177e-08 -491.24115 0 Loop time of 33.5945 on 1 procs for 930 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 = -491.236330978 -491.241153743 -491.241153743 Force two-norm initial, final = 1.33447 1.29735e-11 Force max component initial, final = 1.18081 1.03839e-11 Final line search alpha, max atom move = 1 1.03839e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.371 | 30.371 | 30.371 | 0.0 | 90.40 Neigh | 0.9056 | 0.9056 | 0.9056 | 0.0 | 2.70 Comm | 0.70969 | 0.70969 | 0.70969 | 0.0 | 2.11 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0022681 | 0.0022681 | 0.0022681 | 0.0 | 0.01 Other | | 1.606 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289057 -491.36565 -491.36565 -261.28539 458.72375 8.3103895 -1250.8903 -491.36565 0 1289100 -491.36878 -491.36878 -38.795818 74.900823 -168.39868 -22.889596 -491.36878 0 1289200 -491.36907 -491.36907 -13.615995 -30.416368 34.244737 -44.676353 -491.36907 0 1289300 -491.36908 -491.36908 -0.30929564 -0.92278004 -0.56896003 0.56385315 -491.36908 0 1289400 -491.36908 -491.36908 -0.074133885 -0.18618723 0.064452927 -0.10066735 -491.36908 0 1289500 -491.36908 -491.36908 -1.6175464e-05 -2.9277427e-05 -0.00011302825 9.3779286e-05 -491.36908 0 1289600 -491.36908 -491.36908 -3.966224e-07 -3.395625e-07 -2.2727178e-07 -6.2303292e-07 -491.36908 0 1289700 -491.36908 -491.36908 -7.1568985e-08 -9.1209083e-08 -1.6877636e-07 4.5278487e-08 -491.36908 0 1289718 -491.36908 -491.36908 -1.0602267e-08 1.1119968e-07 -7.5664756e-08 -6.7341729e-08 -491.36908 0 Loop time of 24.4446 on 1 procs for 661 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.365652129 -491.369084787 -491.369084787 Force two-norm initial, final = 1.10657 1.22233e-10 Force max component initial, final = 0.990545 8.80226e-11 Final line search alpha, max atom move = 1 8.80226e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.947 | 21.947 | 21.947 | 0.0 | 89.78 Neigh | 0.99792 | 0.99792 | 0.99792 | 0.0 | 4.08 Comm | 0.41143 | 0.41143 | 0.41143 | 0.0 | 1.68 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.021991 | 0.021991 | 0.021991 | 0.0 | 0.09 Other | | 1.066 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289718 -491.45938 -491.45938 -189.90073 264.23246 64.999974 -898.93462 -491.45938 0 1289800 -491.46116 -491.46116 57.87691 62.159715 66.886449 44.584566 -491.46116 0 1289900 -491.46118 -491.46118 13.99653 20.384791 8.8310802 12.773718 -491.46118 0 1290000 -491.46118 -491.46118 -0.28766146 0.4670865 0.010255178 -1.3403261 -491.46118 0 1290100 -491.46118 -491.46118 0.1824785 0.58069586 -0.29459836 0.26133801 -491.46118 0 1290200 -491.46118 -491.46118 -0.016727797 -0.029052966 -0.0085026476 -0.012627777 -491.46118 0 1290300 -491.46118 -491.46118 0.00016764749 0.00014523545 0.00021105187 0.00014665514 -491.46118 0 1290381 -491.46118 -491.46118 0.00017682189 0.00027130778 6.6188401e-05 0.00019296949 -491.46118 0 Loop time of 24.2563 on 1 procs for 663 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 = -491.459382406 -491.461183565 -491.461183565 Force two-norm initial, final = 0.782103 2.80053e-07 Force max component initial, final = 0.711725 2.14752e-07 Final line search alpha, max atom move = 1 2.14752e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.765 | 21.765 | 21.765 | 0.0 | 89.73 Neigh | 0.96668 | 0.96668 | 0.96668 | 0.0 | 3.99 Comm | 0.53476 | 0.53476 | 0.53476 | 0.0 | 2.20 Output | 0.01674 | 0.01674 | 0.01674 | 0.0 | 0.07 Modify | 0.022479 | 0.022479 | 0.022479 | 0.0 | 0.09 Other | | 0.9511 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290381 -491.50841 -491.50841 -96.312819 36.723692 131.48637 -457.14852 -491.50841 0 1290400 -491.50885 -491.50885 -11.88528 -13.579949 -80.1304 58.054507 -491.50885 0 1290500 -491.50891 -491.50891 -0.43500849 -1.5166565 1.8047393 -1.5931083 -491.50891 0 1290600 -491.50891 -491.50891 -3.7557232 -5.1052409 -5.386145 -0.77578359 -491.50891 0 1290700 -491.50891 -491.50891 -0.33058494 -1.1460831 -0.14975971 0.30408799 -491.50891 0 1290800 -491.50891 -491.50891 -0.046429133 0.085656656 0.032846822 -0.25779088 -491.50891 0 1290900 -491.50891 -491.50891 -0.0062566322 0.0064688917 -0.022384997 -0.0028537914 -491.50891 0 1291000 -491.50891 -491.50891 0.0002493049 -0.0032319606 0.00099099737 0.0029888779 -491.50891 0 1291100 -491.50891 -491.50891 1.3475823e-07 1.228935e-05 1.2768721e-05 -2.4653797e-05 -491.50891 0 1291200 -491.50891 -491.50891 -4.0438196e-08 -1.8998108e-08 -1.1426977e-07 1.1953293e-08 -491.50891 0 1291300 -491.50891 -491.50891 -6.4940759e-09 -2.5964035e-09 -8.9868668e-09 -7.8989576e-09 -491.50891 0 1291326 -491.50891 -491.50891 -1.9762537e-09 -4.379027e-09 -1.5721068e-10 -1.3925234e-09 -491.50891 0 Loop time of 33.8815 on 1 procs for 945 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.508405934 -491.508910878 -491.508910878 Force two-norm initial, final = 0.399334 4.28057e-12 Force max component initial, final = 0.361903 3.46637e-12 Final line search alpha, max atom move = 1 3.46637e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.199 | 31.199 | 31.199 | 0.0 | 92.08 Neigh | 0.51645 | 0.51645 | 0.51645 | 0.0 | 1.52 Comm | 0.57886 | 0.57886 | 0.57886 | 0.0 | 1.71 Output | 0.020952 | 0.020952 | 0.020952 | 0.0 | 0.06 Modify | 0.0022979 | 0.0022979 | 0.0022979 | 0.0 | 0.01 Other | | 1.564 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 1291326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291326 -491.50863 -491.50863 -2.3738094 -206.07574 197.66246 1.2918501 -491.50863 0 1291400 -491.50868 -491.50868 2.9451214 -1.2981858 7.8087182 2.3248319 -491.50868 0 1291500 -491.50868 -491.50868 -3.5665313 -1.4718075 -7.4321083 -1.795678 -491.50868 0 1291600 -491.50868 -491.50868 1.0971068 -0.053528191 1.7598674 1.5849813 -491.50868 0 1291700 -491.50868 -491.50868 -0.34284492 -0.057383417 -0.62105836 -0.35009298 -491.50868 0 1291800 -491.50868 -491.50868 0.0047149112 -0.010532901 0.019952982 0.0047246522 -491.50868 0 1291900 -491.50868 -491.50868 6.9477303e-05 0.00076542381 0.00026203744 -0.00081902934 -491.50868 0 1292000 -491.50868 -491.50868 2.349081e-06 -8.1295647e-06 8.6730197e-06 6.5037881e-06 -491.50868 0 1292100 -491.50868 -491.50868 -6.5190966e-07 -4.9898947e-07 -7.7521189e-07 -6.8152761e-07 -491.50868 0 1292135 -491.50868 -491.50868 6.1360554e-09 1.0396931e-08 6.6258565e-09 1.3853788e-09 -491.50868 0 Loop time of 28.7189 on 1 procs for 809 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.508629011 -491.508681464 -491.508681464 Force two-norm initial, final = 0.228935 1.41962e-11 Force max component initial, final = 0.163131 8.23097e-12 Final line search alpha, max atom move = 1 8.23097e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.504 | 26.504 | 26.504 | 0.0 | 92.29 Neigh | 0.24007 | 0.24007 | 0.24007 | 0.0 | 0.84 Comm | 0.63805 | 0.63805 | 0.63805 | 0.0 | 2.22 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0018942 | 0.0018942 | 0.0018942 | 0.0 | 0.01 Other | | 1.334 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 1292135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292135 -491.46206 -491.46206 96.085724 -430.22752 255.64396 462.84073 -491.46206 0 1292200 -491.46258 -491.46258 -29.917563 -28.649146 -51.558478 -9.5450657 -491.46258 0 1292300 -491.4626 -491.4626 1.8831345 6.3454978 -0.079024392 -0.61706999 -491.4626 0 1292400 -491.4626 -491.4626 0.25095587 0.36898564 -1.7981064 2.1819884 -491.4626 0 1292500 -491.4626 -491.4626 0.044679815 0.032525492 0.059739021 0.04177493 -491.4626 0 1292600 -491.4626 -491.4626 6.5891085e-05 -0.00031045431 5.0793331e-07 0.00050761963 -491.4626 0 1292640 -491.4626 -491.4626 8.6049389e-05 0.00012030767 4.8239562e-05 8.9600938e-05 -491.4626 0 Loop time of 18.3541 on 1 procs for 505 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.462064618 -491.462602558 -491.462602558 Force two-norm initial, final = 0.554899 1.26594e-07 Force max component initial, final = 0.366387 9.52594e-08 Final line search alpha, max atom move = 1 9.52594e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.653 | 16.653 | 16.653 | 0.0 | 90.73 Neigh | 0.64092 | 0.64092 | 0.64092 | 0.0 | 3.49 Comm | 0.27872 | 0.27872 | 0.27872 | 0.0 | 1.52 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.01752 | 0.01752 | 0.01752 | 0.0 | 0.10 Other | | 0.7638 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292640 -491.37643 -491.37643 174.69075 -621.43618 297.11497 848.39346 -491.37643 0 1292700 -491.37803 -491.37803 -56.650252 -76.986757 -42.904664 -50.059334 -491.37803 0 1292800 -491.37806 -491.37806 0.42229499 0.83155389 -1.1959072 1.6312382 -491.37806 0 1292900 -491.37806 -491.37806 -0.0049954101 -0.045050045 0.043135376 -0.013071561 -491.37806 0 1293000 -491.37806 -491.37806 -0.0073597801 -0.0064032911 -0.0081009077 -0.0075751415 -491.37806 0 1293100 -491.37806 -491.37806 -4.3646098e-05 -4.5014334e-05 -4.6256388e-05 -3.9667574e-05 -491.37806 0 1293197 -491.37806 -491.37806 1.0177117e-07 1.3239369e-07 2.48495e-07 -7.5575173e-08 -491.37806 0 Loop time of 20.2451 on 1 procs for 557 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.37642594 -491.378063104 -491.378063104 Force two-norm initial, final = 0.895658 2.4015e-10 Force max component initial, final = 0.671631 1.96712e-10 Final line search alpha, max atom move = 1 1.96712e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.212 | 18.212 | 18.212 | 0.0 | 89.96 Neigh | 0.64118 | 0.64118 | 0.64118 | 0.0 | 3.17 Comm | 0.42023 | 0.42023 | 0.42023 | 0.0 | 2.08 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.01 Other | | 0.9696 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 1293197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293197 -491.26304 -491.26304 236.46491 -756.24664 322.852 1142.7894 -491.26304 0 1293200 -491.26366 -491.26366 -249.52154 7.6813502 -1212.605 456.35907 -491.26366 0 1293300 -491.26584 -491.26584 35.489061 117.10284 -27.394133 16.758471 -491.26584 0 1293400 -491.26586 -491.26586 0.068942975 2.0026181 -0.083905078 -1.7118841 -491.26586 0 1293500 -491.26586 -491.26586 0.052466248 0.087342644 0.078494573 -0.0084384716 -491.26586 0 1293600 -491.26586 -491.26586 0.00084910847 0.0070598692 -0.011437611 0.0069250676 -491.26586 0 1293603 -491.26586 -491.26586 0.024979783 0.023713704 0.026388724 0.02483692 -491.26586 0 Loop time of 15.1368 on 1 procs for 406 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.263035598 -491.265856096 -491.265856096 Force two-norm initial, final = 1.15647 3.4452e-05 Force max component initial, final = 0.904782 2.08923e-05 Final line search alpha, max atom move = 1 2.08923e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.574 | 13.574 | 13.574 | 0.0 | 89.68 Neigh | 0.69028 | 0.69028 | 0.69028 | 0.0 | 4.56 Comm | 0.29249 | 0.29249 | 0.29249 | 0.0 | 1.93 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.01 Other | | 0.5786 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293603 -491.13441 -491.13441 275.23223 -820.99003 325.92895 1320.7578 -491.13441 0 1293700 -491.13802 -491.13802 -39.833771 -35.35928 -60.576851 -23.565181 -491.13802 0 1293800 -491.13803 -491.13803 0.69626154 5.8526967 -2.1485971 -1.615315 -491.13803 0 1293900 -491.13803 -491.13803 -0.13982571 0.055202009 -0.17708909 -0.29759005 -491.13803 0 1294000 -491.13803 -491.13803 -0.015844502 -1.0097612 0.72025166 0.24197608 -491.13803 0 1294100 -491.13803 -491.13803 -0.0037848405 -0.002849475 -0.0065022093 -0.0020028371 -491.13803 0 1294200 -491.13803 -491.13803 -0.00011897472 0.00095990975 -0.00069470887 -0.00062212503 -491.13803 0 1294300 -491.13803 -491.13803 -3.4912568e-06 1.4622163e-05 1.7034966e-05 -4.2130899e-05 -491.13803 0 1294400 -491.13803 -491.13803 3.6472819e-09 -6.099089e-09 -1.1237625e-08 2.8278559e-08 -491.13803 0 1294492 -491.13803 -491.13803 -5.0842741e-10 5.6786009e-10 3.0013224e-09 -5.0944647e-09 -491.13803 0 Loop time of 32.6411 on 1 procs for 889 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.134409954 -491.13803196 -491.13803196 Force two-norm initial, final = 1.30656 5.68275e-12 Force max component initial, final = 1.04583 4.0334e-12 Final line search alpha, max atom move = 1 4.0334e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.391 | 29.391 | 29.391 | 0.0 | 90.04 Neigh | 1.0548 | 1.0548 | 1.0548 | 0.0 | 3.23 Comm | 0.72845 | 0.72845 | 0.72845 | 0.0 | 2.23 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.022518 | 0.022518 | 0.022518 | 0.0 | 0.07 Other | | 1.444 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294492 -491.00231 -491.00231 281.12837 -833.15288 307.42358 1369.1144 -491.00231 0 1294500 -491.00516 -491.00516 -610.58514 -753.54383 -772.33106 -305.88053 -491.00516 0 1294600 -491.00612 -491.00612 2.0695805 -23.786969 34.121792 -4.1260818 -491.00612 0 1294700 -491.00613 -491.00613 0.66975301 -0.16194628 -3.1217021 5.2929074 -491.00613 0 1294800 -491.00613 -491.00613 -0.17558499 0.70810126 1.844769 -3.0796253 -491.00613 0 1294900 -491.00613 -491.00613 0.26481792 0.18137235 0.18129828 0.43178314 -491.00613 0 1295000 -491.00613 -491.00613 -0.065803583 -0.10898053 -0.033323351 -0.055106865 -491.00613 0 1295100 -491.00613 -491.00613 0.0016289653 0.0017487317 0.0017280281 0.0014101361 -491.00613 0 1295200 -491.00613 -491.00613 -2.8966501e-05 -8.0703174e-05 -7.6230702e-05 7.0034374e-05 -491.00613 0 1295300 -491.00613 -491.00613 -9.8108288e-08 -4.9717567e-07 -1.7450838e-07 3.7735918e-07 -491.00613 0 1295373 -491.00613 -491.00613 1.1894055e-08 -9.960952e-09 4.2886841e-08 2.7562764e-09 -491.00613 0 Loop time of 32.0946 on 1 procs for 881 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 = -491.002312088 -491.006129905 -491.006129905 Force two-norm initial, final = 1.34274 3.84878e-11 Force max component initial, final = 1.08431 3.39662e-11 Final line search alpha, max atom move = 1 3.39662e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.156 | 29.156 | 29.156 | 0.0 | 90.84 Neigh | 0.83283 | 0.83283 | 0.83283 | 0.0 | 2.59 Comm | 0.71485 | 0.71485 | 0.71485 | 0.0 | 2.23 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0022006 | 0.0022006 | 0.0022006 | 0.0 | 0.01 Other | | 1.388 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295373 -490.87672 -490.87672 268.4666 -784.62419 276.20325 1313.8208 -490.87672 0 1295400 -490.87981 -490.87981 1.4675576 14.371829 13.845957 -23.815113 -490.87981 0 1295500 -490.88016 -490.88016 -1.2468614 -7.0151172 8.1069173 -4.8323843 -490.88016 0 1295600 -490.88017 -490.88017 -0.34798205 -0.18154332 -1.1368935 0.27449073 -490.88017 0 1295700 -490.88017 -490.88017 -0.25262867 -0.34162412 -0.29366034 -0.12260154 -490.88017 0 1295800 -490.88017 -490.88017 -0.00027145108 -0.0020973856 -0.0024839312 0.0037669636 -490.88017 0 1295900 -490.88017 -490.88017 -2.0206339e-06 -5.1141833e-06 1.2895479e-06 -2.2372664e-06 -490.88017 0 1295981 -490.88017 -490.88017 3.0077647e-08 1.2354885e-07 -1.3907527e-07 1.0575936e-07 -490.88017 0 Loop time of 22.2538 on 1 procs for 608 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.876716838 -490.880166352 -490.880166352 Force two-norm initial, final = 1.28 1.73405e-10 Force max component initial, final = 1.0407 1.10168e-10 Final line search alpha, max atom move = 1 1.10168e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.8 | 19.8 | 19.8 | 0.0 | 88.97 Neigh | 0.81421 | 0.81421 | 0.81421 | 0.0 | 3.66 Comm | 0.50495 | 0.50495 | 0.50495 | 0.0 | 2.27 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.01 Other | | 1.133 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295981 -490.76542 -490.76542 243.01444 -689.64959 237.06569 1181.6272 -490.76542 0 1296000 -490.76775 -490.76775 26.440972 66.67902 24.783997 -12.1401 -490.76775 0 1296100 -490.76814 -490.76814 -0.49017291 -2.976856 -5.1143296 6.6206668 -490.76814 0 1296200 -490.76814 -490.76814 3.2139718 3.1215096 4.5074706 2.0129352 -490.76814 0 1296300 -490.76814 -490.76814 -0.24266725 -0.094722913 -0.44936915 -0.18390968 -490.76814 0 1296400 -490.76814 -490.76814 0.059453583 0.01522362 0.063092784 0.10004435 -490.76814 0 1296500 -490.76814 -490.76814 0.0012443223 0.0055398511 -0.0024283942 0.00062150994 -490.76814 0 1296600 -490.76814 -490.76814 8.6548683e-07 1.5699128e-07 -1.9141083e-06 4.3535775e-06 -490.76814 0 1296697 -490.76814 -490.76814 3.8384664e-08 4.3988945e-08 1.6644174e-07 -9.5276693e-08 -490.76814 0 Loop time of 25.9224 on 1 procs for 716 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.765416918 -490.768142322 -490.768142322 Force two-norm initial, final = 1.14285 1.64812e-10 Force max component initial, final = 0.936146 1.3187e-10 Final line search alpha, max atom move = 1 1.3187e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.329 | 23.329 | 23.329 | 0.0 | 90.00 Neigh | 0.76068 | 0.76068 | 0.76068 | 0.0 | 2.93 Comm | 0.57045 | 0.57045 | 0.57045 | 0.0 | 2.20 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0017502 | 0.0017502 | 0.0017502 | 0.0 | 0.01 Other | | 1.26 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296697 -490.6743 -490.6743 201.88622 -561.23457 190.38416 976.50905 -490.6743 0 1296700 -490.67474 -490.67474 -203.70057 64.424501 -1039.6916 364.16539 -490.67474 0 1296800 -490.67614 -490.67614 -0.58200193 -2.2766315 0.31212089 0.2185048 -490.67614 0 1296900 -490.67614 -490.67614 1.2208926 3.5268282 -0.62438298 0.76023244 -490.67614 0 1297000 -490.67614 -490.67614 -0.40442096 -2.5171035 1.9635099 -0.65966934 -490.67614 0 1297100 -490.67614 -490.67614 0.26548773 -0.41093195 0.63789819 0.56949693 -490.67614 0 1297200 -490.67614 -490.67614 0.0087569858 0.0091313784 0.011368564 0.0057710153 -490.67614 0 1297300 -490.67614 -490.67614 1.7123735e-05 0.00013240914 0.00012319654 -0.00020423448 -490.67614 0 1297400 -490.67614 -490.67614 5.557042e-07 -6.7269986e-07 -5.9976066e-07 2.9395731e-06 -490.67614 0 1297500 -490.67614 -490.67614 2.5456421e-08 1.4880092e-08 4.3451339e-08 1.8037832e-08 -490.67614 0 1297600 -490.67614 -490.67614 5.7710788e-09 1.489216e-08 7.2227459e-09 -4.8016692e-09 -490.67614 0 1297654 -490.67614 -490.67614 -1.7971887e-09 -2.7827397e-09 -8.9508967e-09 6.3420702e-09 -490.67614 0 Loop time of 33.9926 on 1 procs for 957 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.674301007 -490.676138539 -490.676138539 Force two-norm initial, final = 0.940187 9.40515e-12 Force max component initial, final = 0.773764 7.09282e-12 Final line search alpha, max atom move = 1 7.09282e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.977 | 30.977 | 30.977 | 0.0 | 91.13 Neigh | 0.50571 | 0.50571 | 0.50571 | 0.0 | 1.49 Comm | 0.70567 | 0.70567 | 0.70567 | 0.0 | 2.08 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.00 Modify | 0.023505 | 0.023505 | 0.023505 | 0.0 | 0.07 Other | | 1.78 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297654 -490.60738 -490.60738 151.20105 -408.35491 139.63946 722.31859 -490.60738 0 1297700 -490.60835 -490.60835 -7.0801562 -5.4044874 -11.317856 -4.5181256 -490.60835 0 1297800 -490.60838 -490.60838 -1.031331 -0.71396235 -1.0494729 -1.3305576 -490.60838 0 1297900 -490.60838 -490.60838 0.089055596 0.11671248 0.066120376 0.084333928 -490.60838 0 1298000 -490.60838 -490.60838 0.0011700541 -0.000817748 0.0015652194 0.0027626908 -490.60838 0 1298100 -490.60838 -490.60838 3.0201e-05 3.1634047e-05 2.9791811e-05 2.917714e-05 -490.60838 0 1298200 -490.60838 -490.60838 -1.3501807e-07 -1.7348082e-07 -4.967907e-08 -1.8189432e-07 -490.60838 0 1298300 -490.60838 -490.60838 3.4890106e-08 6.0593143e-08 7.5447273e-09 3.6532446e-08 -490.60838 0 1298400 -490.60838 -490.60838 6.1759649e-09 6.1141851e-09 6.5700982e-09 5.8436114e-09 -490.60838 0 1298423 -490.60838 -490.60838 6.7521605e-10 2.0595072e-10 4.9560262e-10 1.3240948e-09 -490.60838 0 Loop time of 26.1378 on 1 procs for 769 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 = -490.607376368 -490.608379506 -490.608379506 Force two-norm initial, final = 0.692643 3.41036e-12 Force max component initial, final = 0.572426 1.06298e-12 Final line search alpha, max atom move = 1 1.06298e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.172 | 24.172 | 24.172 | 0.0 | 92.48 Neigh | 0.35884 | 0.35884 | 0.35884 | 0.0 | 1.37 Comm | 0.29743 | 0.29743 | 0.29743 | 0.0 | 1.14 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.022283 | 0.022283 | 0.022283 | 0.0 | 0.09 Other | | 1.287 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 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 : 1298423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298423 -490.56731 -490.56731 90.679682 -242.58182 82.596497 432.02437 -490.56731 0 1298500 -490.56768 -490.56768 10.222501 22.645645 -6.9785467 15.000404 -490.56768 0 1298600 -490.56768 -490.56768 0.54483561 0.59330498 0.38418548 0.65701637 -490.56768 0 1298700 -490.56768 -490.56768 0.037324321 -0.12782508 0.021049403 0.21874864 -490.56768 0 1298800 -490.56768 -490.56768 0.0011783836 0.029144265 0.025954687 -0.051563801 -490.56768 0 1298900 -490.56768 -490.56768 -7.9236778e-05 0.00021133282 -8.7403554e-05 -0.0003616396 -490.56768 0 1299000 -490.56768 -490.56768 -7.4479912e-07 4.4558786e-05 -3.7473612e-05 -9.3195712e-06 -490.56768 0 1299100 -490.56768 -490.56768 3.5301816e-08 1.498694e-07 2.9433806e-07 -3.3830201e-07 -490.56768 0 1299119 -490.56768 -490.56768 -2.3822661e-09 -3.2931597e-08 6.2963912e-08 -3.7179114e-08 -490.56768 0 Loop time of 23.4536 on 1 procs for 696 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.567310995 -490.5676787 -490.5676787 Force two-norm initial, final = 0.413971 7.62685e-11 Force max component initial, final = 0.342407 4.99042e-11 Final line search alpha, max atom move = 1 4.99042e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.46 | 21.46 | 21.46 | 0.0 | 91.50 Neigh | 0.31387 | 0.31387 | 0.31387 | 0.0 | 1.34 Comm | 0.42822 | 0.42822 | 0.42822 | 0.0 | 1.83 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.01 Other | | 1.249 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 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 : 1299119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299119 -490.55555 -490.55555 29.840964 -69.528538 27.423152 131.62828 -490.55555 0 1299200 -490.5556 -490.5556 -0.39206181 0.87255469 -0.19059057 -1.8581495 -490.5556 0 1299300 -490.5556 -490.5556 -0.030008475 -0.23907088 0.13291023 0.016135228 -490.5556 0 1299400 -490.5556 -490.5556 0.014880606 -0.0085441685 0.045147706 0.0080382804 -490.5556 0 1299447 -490.5556 -490.5556 -0.025132011 0.0029186317 -0.045713481 -0.032601184 -490.5556 0 Loop time of 10.8689 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.555552142 -490.555597624 -490.555597624 Force two-norm initial, final = 0.126395 4.49453e-05 Force max component initial, final = 0.10433 3.62334e-05 Final line search alpha, max atom move = 1 3.62334e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.057 | 10.057 | 10.057 | 0.0 | 92.53 Neigh | 0.10864 | 0.10864 | 0.10864 | 0.0 | 1.00 Comm | 0.21095 | 0.21095 | 0.21095 | 0.0 | 1.94 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.021179 | 0.021179 | 0.021179 | 0.0 | 0.19 Other | | 0.4712 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 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 : 1299447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299447 -490.57251 -490.57251 -32.971705 106.01929 -29.713558 -175.22085 -490.57251 0 1299500 -490.57258 -490.57258 -8.6987935 -5.12216 -3.7266514 -17.247569 -490.57258 0 1299600 -490.57258 -490.57258 -1.0442433 -3.9568622 2.7145989 -1.8904667 -490.57258 0 1299700 -490.57258 -490.57258 -1.4497536 -1.4921168 -2.0333713 -0.82377257 -490.57258 0 1299800 -490.57258 -490.57258 0.051742454 1.0354507 -1.065383 0.18515971 -490.57258 0 1299875 -490.57258 -490.57258 -0.1690211 -0.20632382 -0.079687534 -0.22105194 -490.57258 0 Loop time of 14.5038 on 1 procs for 428 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 = -490.572508277 -490.572582392 -490.572582392 Force two-norm initial, final = 0.171704 0.000250228 Force max component initial, final = 0.138885 0.000175215 Final line search alpha, max atom move = 1 0.000175215 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.284 | 13.284 | 13.284 | 0.0 | 91.59 Neigh | 0.22569 | 0.22569 | 0.22569 | 0.0 | 1.56 Comm | 0.262 | 0.262 | 0.262 | 0.0 | 1.81 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.01 Other | | 0.7313 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299875 -490.61755 -490.61755 -95.680524 272.44201 -89.327553 -470.15603 -490.61755 0 1299900 -490.61796 -490.61796 -4.8668954 11.933968 12.07494 -38.609594 -490.61796 0 1300000 -490.618 -490.618 -0.32016115 -4.9929 1.1361722 2.8962443 -490.618 0 1300100 -490.618 -490.618 -0.08782423 -0.20588378 -0.039524956 -0.018063949 -490.618 0 1300200 -490.618 -490.618 0.080691886 0.28504212 -0.093164763 0.050198304 -490.618 0 1300300 -490.618 -490.618 -0.00021528469 -0.00018561717 -0.00021903687 -0.00024120004 -490.618 0 1300400 -490.618 -490.618 1.4950593e-06 -5.8001187e-06 -4.6950877e-06 1.4980384e-05 -490.618 0 1300500 -490.618 -490.618 1.5908953e-07 1.1617568e-07 2.3295702e-07 1.2813589e-07 -490.618 0 1300588 -490.618 -490.618 2.1319807e-09 5.2684733e-09 1.141595e-09 -1.4126228e-11 -490.618 0 Loop time of 24.1211 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.617554768 -490.618001175 -490.618001175 Force two-norm initial, final = 0.453665 8.26642e-12 Force max component initial, final = 0.372651 4.17523e-12 Final line search alpha, max atom move = 1 4.17523e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.779 | 21.779 | 21.779 | 0.0 | 90.29 Neigh | 0.71493 | 0.71493 | 0.71493 | 0.0 | 2.96 Comm | 0.39532 | 0.39532 | 0.39532 | 0.0 | 1.64 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 0.01 Other | | 1.23 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300588 -490.689 -490.689 -151.87931 429.35424 -141.72803 -743.26415 -490.689 0 1300600 -490.68989 -490.68989 -67.448545 -81.879579 -82.253644 -38.212412 -490.68989 0 1300700 -490.6901 -490.6901 -1.2099295 -0.72597874 -1.2317734 -1.6720362 -490.6901 0 1300800 -490.69011 -490.69011 0.63814223 0.06885761 0.93520964 0.91035945 -490.69011 0 1300900 -490.69011 -490.69011 0.29358103 0.33132311 0.87723828 -0.3278183 -490.69011 0 1301000 -490.69011 -490.69011 0.100436 -0.44628164 0.55039227 0.19719737 -490.69011 0 1301100 -490.69011 -490.69011 -0.00017478525 -0.0063678855 -0.0037643259 0.0096078556 -490.69011 0 1301200 -490.69011 -490.69011 -3.2268532e-06 -0.00017681874 0.00022402061 -5.6882437e-05 -490.69011 0 1301300 -490.69011 -490.69011 1.175381e-06 1.2360652e-06 1.6636106e-06 6.2646712e-07 -490.69011 0 1301400 -490.69011 -490.69011 -1.7506977e-07 -3.27452e-08 -8.9127912e-08 -4.033362e-07 -490.69011 0 1301451 -490.69011 -490.69011 1.029583e-07 3.7349609e-08 1.5485566e-07 1.1666963e-07 -490.69011 0 Loop time of 29.0173 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 = -490.68900181 -490.690105349 -490.690105349 Force two-norm initial, final = 0.716076 1.58515e-10 Force max component initial, final = 0.58908 1.22727e-10 Final line search alpha, max atom move = 1 1.22727e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.675 | 26.675 | 26.675 | 0.0 | 91.93 Neigh | 0.53536 | 0.53536 | 0.53536 | 0.0 | 1.84 Comm | 0.41062 | 0.41062 | 0.41062 | 0.0 | 1.42 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.08 Other | | 1.373 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 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 : 1301451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301451 -490.78389 -490.78389 -199.09794 568.55575 -190.55903 -975.29055 -490.78389 0 1301500 -490.78577 -490.78577 35.811793 83.662827 -7.0582029 30.830754 -490.78577 0 1301600 -490.78582 -490.78582 1.3930814 1.1510395 1.5040628 1.5241419 -490.78582 0 1301700 -490.78582 -490.78582 -0.017589881 -0.17074642 -0.032453148 0.15042993 -490.78582 0 1301800 -490.78582 -490.78582 0.0096133539 0.0036632508 0.008344674 0.016832137 -490.78582 0 1301900 -490.78582 -490.78582 3.0404117e-05 0.00045130109 -0.00012098139 -0.00023910735 -490.78582 0 1302000 -490.78582 -490.78582 3.9079485e-06 4.9811506e-06 -8.7819215e-07 7.6208869e-06 -490.78582 0 1302100 -490.78582 -490.78582 2.5781375e-08 3.903679e-08 -1.604051e-08 5.4347845e-08 -490.78582 0 1302188 -490.78582 -490.78582 2.6989171e-09 -2.9043342e-09 4.8089339e-09 6.1921516e-09 -490.78582 0 Loop time of 24.8995 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 = energy tolerance Energy initial, next-to-last, final = -490.783888971 -490.78581843 -490.78581843 Force two-norm initial, final = 0.942244 7.67583e-12 Force max component initial, final = 0.772893 4.90757e-12 Final line search alpha, max atom move = 1 4.90757e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.737 | 22.737 | 22.737 | 0.0 | 91.31 Neigh | 0.69818 | 0.69818 | 0.69818 | 0.0 | 2.80 Comm | 0.50015 | 0.50015 | 0.50015 | 0.0 | 2.01 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.01 Other | | 0.9625 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302188 -490.89787 -490.89787 -237.07052 679.36666 -234.2035 -1156.3747 -490.89787 0 1302200 -490.90009 -490.90009 -147.84572 -162.70845 -167.78238 -113.04632 -490.90009 0 1302300 -490.90062 -490.90062 -13.628072 -2.3120642 -15.229531 -23.342621 -490.90062 0 1302400 -490.90063 -490.90063 2.408019 4.4077876 4.5994401 -1.7831707 -490.90063 0 1302500 -490.90063 -490.90063 -0.43546159 -1.9812941 0.90817276 -0.2332634 -490.90063 0 1302600 -490.90063 -490.90063 -0.031664094 -0.0094796437 -0.0048472896 -0.080665347 -490.90063 0 1302700 -490.90063 -490.90063 0.022993439 0.039816983 -0.0037956275 0.032958963 -490.90063 0 1302800 -490.90063 -490.90063 0.0058942584 0.011225107 0.0019455297 0.004512138 -490.90063 0 1302900 -490.90063 -490.90063 0.011155622 0.01125369 0.011088956 0.01112422 -490.90063 0 1302930 -490.90063 -490.90063 0.00025880933 0.00079697325 -0.0010797283 0.0010591831 -490.90063 0 Loop time of 25.5275 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.897866671 -490.90063432 -490.90063432 Force two-norm initial, final = 1.12045 1.40591e-06 Force max component initial, final = 0.916271 8.555e-07 Final line search alpha, max atom move = 1 8.555e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.737 | 22.737 | 22.737 | 0.0 | 89.07 Neigh | 1.0006 | 1.0006 | 1.0006 | 0.0 | 3.92 Comm | 0.54112 | 0.54112 | 0.54112 | 0.0 | 2.12 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 0.01 Other | | 1.247 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302930 -491.02474 -491.02474 -263.90138 750.4621 -269.60469 -1272.5616 -491.02474 0 1303000 -491.02808 -491.02808 31.450185 52.32432 41.510447 0.51578696 -491.02808 0 1303100 -491.02816 -491.02816 1.285673 -5.1186894 4.9064683 4.0692402 -491.02816 0 1303200 -491.02816 -491.02816 -1.5094713 -3.0925954 -1.8798814 0.44406278 -491.02816 0 1303300 -491.02816 -491.02816 0.16075441 0.3300516 0.30174681 -0.14953517 -491.02816 0 1303400 -491.02816 -491.02816 0.0039249277 0.0068077716 0.0021366404 0.002830371 -491.02816 0 1303500 -491.02816 -491.02816 8.8216096e-05 3.29965e-05 0.00013230265 9.9349134e-05 -491.02816 0 1303600 -491.02816 -491.02816 1.5904044e-06 2.8142793e-06 4.8643839e-07 1.4704956e-06 -491.02816 0 1303700 -491.02816 -491.02816 3.9795588e-07 3.4521261e-07 2.8430394e-07 5.643511e-07 -491.02816 0 1303800 -491.02816 -491.02816 -7.7810626e-09 -7.148824e-09 -1.2950851e-08 -3.2435129e-09 -491.02816 0 1303803 -491.02816 -491.02816 1.700471e-08 3.9123637e-08 1.4740766e-09 1.0416418e-08 -491.02816 0 Loop time of 29.6897 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.024744734 -491.028161147 -491.028161147 Force two-norm initial, final = 1.23588 3.39134e-11 Force max component initial, final = 1.00817 3.09814e-11 Final line search alpha, max atom move = 1 3.09814e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.845 | 26.845 | 26.845 | 0.0 | 90.42 Neigh | 0.85889 | 0.85889 | 0.85889 | 0.0 | 2.89 Comm | 0.62702 | 0.62702 | 0.62702 | 0.0 | 2.11 Output | 0.02091 | 0.02091 | 0.02091 | 0.0 | 0.07 Modify | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.01 Other | | 1.336 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 75 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 : 1303803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303803 -491.15638 -491.15638 -275.24305 785.25708 -298.06049 -1312.9257 -491.15638 0 1303900 -491.16004 -491.16004 2.6269256 20.318847 4.4921909 -16.930261 -491.16004 0 1304000 -491.16006 -491.16006 -1.0937978 1.5620972 -6.4928399 1.6493491 -491.16006 0 1304100 -491.16006 -491.16006 -0.16948926 4.0526974 -1.8174637 -2.7437015 -491.16006 0 1304200 -491.16006 -491.16006 0.13195331 0.1975411 0.053644455 0.14467438 -491.16006 0 1304300 -491.16006 -491.16006 -0.031338494 -0.028954382 -0.07210383 0.0070427292 -491.16006 0 1304400 -491.16006 -491.16006 0.0003639662 0.00048806857 0.00016681258 0.00043701745 -491.16006 0 1304424 -491.16006 -491.16006 0.00037520298 0.0016480155 -0.00074318318 0.00022077664 -491.16006 0 Loop time of 22.0847 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.156377009 -491.160064762 -491.160064762 Force two-norm initial, final = 1.28184 1.47363e-06 Force max component initial, final = 1.03997 1.30476e-06 Final line search alpha, max atom move = 1 1.30476e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.286 | 19.286 | 19.286 | 0.0 | 87.33 Neigh | 1.3708 | 1.3708 | 1.3708 | 0.0 | 6.21 Comm | 0.45266 | 0.45266 | 0.45266 | 0.0 | 2.05 Output | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.09 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.01 Other | | 0.9529 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304424 -491.28263 -491.28263 -257.3774 775.06181 -310.06664 -1237.1274 -491.28263 0 1304500 -491.28597 -491.28597 0.012614132 33.880086 -2.439624 -31.40262 -491.28597 0 1304600 -491.28603 -491.28603 0.98454355 1.6453651 0.041875078 1.2663905 -491.28603 0 1304700 -491.28603 -491.28603 -0.79889848 0.27110033 -2.2050185 -0.46277731 -491.28603 0 1304800 -491.28603 -491.28603 -0.30637135 -0.29891161 -0.10791422 -0.51228822 -491.28603 0 1304900 -491.28603 -491.28603 -0.0023447487 -0.00044929084 -0.0098587341 0.0032737788 -491.28603 0 1305000 -491.28603 -491.28603 -0.0010344976 -0.00021572982 -0.00483429 0.0019465271 -491.28603 0 1305047 -491.28603 -491.28603 0.0010356935 -0.00037593894 0.0057841638 -0.0023011445 -491.28603 0 Loop time of 21.1767 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.282633635 -491.286029383 -491.286029383 Force two-norm initial, final = 1.2269 5.05006e-06 Force max component initial, final = 0.979751 4.5808e-06 Final line search alpha, max atom move = 1 4.5808e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.966 | 18.966 | 18.966 | 0.0 | 89.56 Neigh | 0.65966 | 0.65966 | 0.65966 | 0.0 | 3.12 Comm | 0.49263 | 0.49263 | 0.49263 | 0.0 | 2.33 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.01 Other | | 1.057 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305047 -491.39183 -491.39183 -217.62907 705.57834 -304.59426 -1053.8713 -491.39183 0 1305100 -491.3943 -491.3943 11.169166 13.977694 13.089201 6.4406027 -491.3943 0 1305200 -491.39437 -491.39437 0.66275702 1.8771432 -2.1382274 2.2493553 -491.39437 0 1305300 -491.39437 -491.39437 -0.9575801 0.42512939 0.36246981 -3.6603395 -491.39437 0 1305400 -491.39437 -491.39437 0.031536242 0.31807336 0.37211834 -0.59558297 -491.39437 0 1305500 -491.39437 -491.39437 -0.0093887472 -0.0093198759 0.00095690239 -0.019803268 -491.39437 0 1305600 -491.39437 -491.39437 -0.0024317209 0.00032939408 -0.0046649878 -0.0029595688 -491.39437 0 1305650 -491.39437 -491.39437 -0.0022743982 -0.0015776296 -0.0019870676 -0.0032584973 -491.39437 0 Loop time of 20.5808 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.391832488 -491.394373948 -491.394373948 Force two-norm initial, final = 1.07106 3.29421e-06 Force max component initial, final = 0.834482 2.58052e-06 Final line search alpha, max atom move = 1 2.58052e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 88.98 Neigh | 0.81407 | 0.81407 | 0.81407 | 0.0 | 3.96 Comm | 0.36481 | 0.36481 | 0.36481 | 0.0 | 1.77 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.01 Other | | 1.087 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305650 -491.47167 -491.47167 -157.87286 575.53456 -282.61319 -766.53995 -491.47167 0 1305700 -491.473 -491.473 4.0505572 33.26681 28.207088 -49.322226 -491.473 0 1305800 -491.47306 -491.47306 3.4913217 6.8259453 4.9225997 -1.2745798 -491.47306 0 1305900 -491.47307 -491.47307 2.1949875 -1.9957661 4.7111736 3.8695551 -491.47307 0 1306000 -491.47307 -491.47307 -0.77337493 -2.4572457 -3.0583054 3.1954263 -491.47307 0 1306100 -491.47307 -491.47307 -0.0042295914 -0.032542069 0.0024951905 0.017358105 -491.47307 0 1306200 -491.47307 -491.47307 0.0004307151 0.00066829197 -0.00019368007 0.00081753341 -491.47307 0 1306235 -491.47307 -491.47307 -0.00026477782 -0.00014253219 3.7725839e-05 -0.00068952711 -491.47307 0 Loop time of 20.113 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.471671777 -491.473065407 -491.473065407 Force two-norm initial, final = 0.818175 8.66433e-07 Force max component initial, final = 0.606883 5.45969e-07 Final line search alpha, max atom move = 1 5.45969e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.089 | 18.089 | 18.089 | 0.0 | 89.93 Neigh | 0.72993 | 0.72993 | 0.72993 | 0.0 | 3.63 Comm | 0.36826 | 0.36826 | 0.36826 | 0.0 | 1.83 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.01 Other | | 0.9244 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306235 -491.51134 -491.51134 -78.655877 387.72722 -240.86149 -382.83335 -491.51134 0 1306300 -491.51172 -491.51172 -21.791093 -24.225057 -48.253473 7.1052526 -491.51172 0 1306400 -491.51172 -491.51172 -0.39749664 -1.675037 -0.54232576 1.0248729 -491.51172 0 1306500 -491.51173 -491.51173 0.67531674 0.90801991 -0.11338342 1.2313137 -491.51173 0 1306600 -491.51173 -491.51173 0.00081190443 0.0048863735 -0.0024975781 4.6917937e-05 -491.51173 0 1306686 -491.51173 -491.51173 -0.00095455066 -0.00079339549 -0.0010939503 -0.00097630613 -491.51173 0 Loop time of 15.4127 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.511335487 -491.51172646 -491.51172646 Force two-norm initial, final = 0.483772 2.04181e-06 Force max component initial, final = 0.306941 8.66077e-07 Final line search alpha, max atom move = 1 8.66077e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.819 | 13.819 | 13.819 | 0.0 | 89.66 Neigh | 0.47179 | 0.47179 | 0.47179 | 0.0 | 3.06 Comm | 0.41678 | 0.41678 | 0.41678 | 0.0 | 2.70 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.01 Other | | 0.7034 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 1306686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306686 -491.50372 -491.50372 15.221645 158.12961 -186.89646 74.431788 -491.50372 0 1306700 -491.50377 -491.50377 4.2113399 1.5780416 0.82328717 10.232691 -491.50377 0 1306800 -491.50378 -491.50378 2.1986431 2.7457436 0.79507835 3.0551072 -491.50378 0 1306900 -491.50378 -491.50378 -0.28612863 -0.44187126 0.01836141 -0.43487604 -491.50378 0 1307000 -491.50378 -491.50378 -0.44628231 -0.60267066 -0.65920836 -0.07696791 -491.50378 0 1307100 -491.50378 -491.50378 -0.0011079854 -0.01620046 0.0084304636 0.0044460404 -491.50378 0 1307200 -491.50378 -491.50378 -2.0953399e-05 1.1706859e-05 1.894156e-05 -9.3508617e-05 -491.50378 0 1307300 -491.50378 -491.50378 -3.4474466e-08 -9.2116488e-09 -5.7885447e-08 -3.6326302e-08 -491.50378 0 1307342 -491.50378 -491.50378 1.0482845e-08 6.5728677e-09 6.4946534e-09 1.8381015e-08 -491.50378 0 Loop time of 21.6398 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.503720424 -491.503780087 -491.503780087 Force two-norm initial, final = 0.206809 1.68893e-11 Force max component initial, final = 0.147948 1.45504e-11 Final line search alpha, max atom move = 1 1.45504e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.003 | 20.003 | 20.003 | 0.0 | 92.43 Neigh | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.61 Comm | 0.46573 | 0.46573 | 0.46573 | 0.0 | 2.15 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 1.036 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9223 ave 9223 max 9223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 1307342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307342 -491.44741 -491.44741 114.55683 -84.064834 -120.6795 548.41482 -491.44741 0 1307400 -491.44807 -491.44807 -3.3926892 -0.45591751 -2.3587399 -7.3634102 -491.44807 0 1307500 -491.4481 -491.4481 0.40293667 -0.68248313 2.972905 -1.0816119 -491.4481 0 1307600 -491.4481 -491.4481 -0.050628394 -0.063782194 -1.4085846 1.3204816 -491.4481 0 1307700 -491.4481 -491.4481 0.00148784 0.17905175 -0.35099024 0.17640201 -491.4481 0 1307800 -491.4481 -491.4481 -0.075830617 -0.19918426 -0.015144033 -0.013163556 -491.4481 0 1307801 -491.4481 -491.4481 0.10639286 -0.02301319 0.17211246 0.17007932 -491.4481 0 Loop time of 15.6627 on 1 procs for 459 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 = -491.44740856 -491.4480989 -491.4480989 Force two-norm initial, final = 0.47503 0.000192891 Force max component initial, final = 0.434132 0.000136259 Final line search alpha, max atom move = 1 0.000136259 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.127 | 14.127 | 14.127 | 0.0 | 90.19 Neigh | 0.46525 | 0.46525 | 0.46525 | 0.0 | 2.97 Comm | 0.28632 | 0.28632 | 0.28632 | 0.0 | 1.83 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.021481 | 0.021481 | 0.021481 | 0.0 | 0.14 Other | | 0.7627 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1307801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307801 -491.34709 -491.34709 209.93725 -312.57663 -57.146902 999.53528 -491.34709 0 1307900 -491.3492 -491.3492 14.960338 17.529127 23.01352 4.3383662 -491.3492 0 1308000 -491.34923 -491.34923 -1.1709624 -1.2678347 -1.1791091 -1.0659434 -491.34923 0 1308100 -491.34923 -491.34923 1.7473303 0.81152414 2.3027856 2.1276811 -491.34923 0 1308200 -491.34923 -491.34923 -0.024874085 -0.051841295 -0.024450425 0.0016694646 -491.34923 0 1308300 -491.34923 -491.34923 -0.038764749 -0.054658901 -0.043187438 -0.018447909 -491.34923 0 1308400 -491.34923 -491.34923 -6.975824e-05 -0.00070140136 0.00074591503 -0.00025378839 -491.34923 0 1308500 -491.34923 -491.34923 -2.1154313e-06 -8.0088543e-06 -5.5837723e-06 7.2463326e-06 -491.34923 0 1308600 -491.34923 -491.34923 -2.60827e-08 -8.5989167e-08 6.0075743e-09 1.7334941e-09 -491.34923 0 1308674 -491.34923 -491.34923 -1.0392871e-08 -9.9142928e-09 -5.6357768e-09 -1.5628544e-08 -491.34923 0 Loop time of 30.3534 on 1 procs for 873 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.347093548 -491.349227503 -491.349227503 Force two-norm initial, final = 0.873369 1.55329e-11 Force max component initial, final = 0.791297 1.2371e-11 Final line search alpha, max atom move = 1 1.2371e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.459 | 26.459 | 26.459 | 0.0 | 87.17 Neigh | 1.9303 | 1.9303 | 1.9303 | 0.0 | 6.36 Comm | 0.71565 | 0.71565 | 0.71565 | 0.0 | 2.36 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.022557 | 0.022557 | 0.022557 | 0.0 | 0.07 Other | | 1.225 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 159 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308674 -491.21252 -491.21252 278.79961 -516.21759 -2.047188 1354.6636 -491.21252 0 1308700 -491.21603 -491.21603 51.304199 91.382497 45.071577 17.458524 -491.21603 0 1308800 -491.21635 -491.21635 -0.72609938 3.6099297 -16.476394 10.688166 -491.21635 0 1308900 -491.21636 -491.21636 -1.5971931 -1.7717599 2.182953 -5.2027723 -491.21636 0 1309000 -491.21636 -491.21636 0.78846658 1.150651 -0.38101608 1.5957648 -491.21636 0 1309100 -491.21636 -491.21636 -0.011226094 0.02586308 -0.099906348 0.040364985 -491.21636 0 1309200 -491.21636 -491.21636 0.00034894232 -0.0013595838 -7.8359886e-05 0.0024847706 -491.21636 0 1309300 -491.21636 -491.21636 0.0017750085 0.0024118908 0.0013149687 0.0015981661 -491.21636 0 1309400 -491.21636 -491.21636 3.0063159e-05 2.750574e-05 3.0099816e-05 3.2583922e-05 -491.21636 0 1309500 -491.21636 -491.21636 -7.022229e-08 -1.0036994e-07 -6.8343854e-08 -4.1953072e-08 -491.21636 0 1309551 -491.21636 -491.21636 -2.5770881e-09 -1.0217574e-08 -9.0518459e-09 1.1538155e-08 -491.21636 0 Loop time of 29.7658 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.212517071 -491.216357742 -491.216357742 Force two-norm initial, final = 1.20474 1.53458e-11 Force max component initial, final = 1.07257 9.13397e-12 Final line search alpha, max atom move = 1 9.13397e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.853 | 26.853 | 26.853 | 0.0 | 90.21 Neigh | 0.89424 | 0.89424 | 0.89424 | 0.0 | 3.00 Comm | 0.58803 | 0.58803 | 0.58803 | 0.0 | 1.98 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0022805 | 0.0022805 | 0.0022805 | 0.0 | 0.01 Other | | 1.428 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309551 -491.05596 -491.05596 332.22886 -660.06765 45.904946 1610.8493 -491.05596 0 1309600 -491.06102 -491.06102 -37.527548 16.02031 -40.619814 -87.983141 -491.06102 0 1309700 -491.06121 -491.06121 -0.46745867 -0.31623857 2.3702289 -3.4563663 -491.06121 0 1309800 -491.06121 -491.06121 -0.51261555 -2.7915699 0.94063773 0.3130855 -491.06121 0 1309900 -491.06121 -491.06121 1.317027 0.65214353 0.85384095 2.4450964 -491.06121 0 1310000 -491.06121 -491.06121 0.12092312 0.0074864006 0.18538804 0.16989493 -491.06121 0 1310100 -491.06121 -491.06121 -0.02110986 -0.012389378 -0.022085967 -0.028854236 -491.06121 0 1310200 -491.06121 -491.06121 0.0020705164 0.0030428687 0.00090578705 0.0022628936 -491.06121 0 1310300 -491.06121 -491.06121 -2.4020368e-06 -0.00012605874 0.0001121074 6.7452311e-06 -491.06121 0 1310400 -491.06121 -491.06121 8.9353038e-08 -4.0959956e-08 1.3215107e-07 1.76868e-07 -491.06121 0 1310449 -491.06121 -491.06121 -1.5375082e-09 -3.958231e-08 7.6992475e-09 2.7270538e-08 -491.06121 0 Loop time of 30.2973 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.055964244 -491.061207721 -491.061207721 Force two-norm initial, final = 1.4447 4.08041e-11 Force max component initial, final = 1.27563 3.13599e-11 Final line search alpha, max atom move = 1 3.13599e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.386 | 27.386 | 27.386 | 0.0 | 90.39 Neigh | 0.77012 | 0.77012 | 0.77012 | 0.0 | 2.54 Comm | 0.5994 | 0.5994 | 0.5994 | 0.0 | 1.98 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.0022833 | 0.0022833 | 0.0022833 | 0.0 | 0.01 Other | | 1.539 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310449 -490.88989 -490.88989 359.98205 -747.29689 79.093412 1748.1496 -490.88989 0 1310500 -490.89571 -490.89571 95.180256 155.35186 90.13358 40.055331 -490.89571 0 1310600 -490.89586 -490.89586 1.612885 -5.5905465 8.5180214 1.9111799 -490.89586 0 1310700 -490.89586 -490.89586 0.440846 2.269189 -1.4842576 0.53760661 -490.89586 0 1310800 -490.89586 -490.89586 0.41059632 0.72752659 0.20995647 0.29430591 -490.89586 0 1310900 -490.89586 -490.89586 0.062176372 -0.0090569259 0.077598963 0.11798708 -490.89586 0 1311000 -490.89586 -490.89586 0.14245395 0.072933459 0.21105278 0.14337561 -490.89586 0 1311100 -490.89586 -490.89586 0.082396222 0.25536822 0.1189767 -0.12715625 -490.89586 0 1311200 -490.89586 -490.89586 0.018264446 0.0029751956 0.031153854 0.020664289 -490.89586 0 1311300 -490.89586 -490.89586 7.3951615e-05 -9.6887114e-05 8.4721684e-05 0.00023402027 -490.89586 0 1311400 -490.89586 -490.89586 2.1289733e-07 -3.3394116e-07 -1.2816088e-08 9.8544923e-07 -490.89586 0 1311489 -490.89586 -490.89586 -2.1352144e-08 -6.4031057e-08 -7.1104556e-09 7.0850821e-09 -490.89586 0 Loop time of 35.1168 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.889892233 -490.895860485 -490.895860485 Force two-norm initial, final = 1.57623 5.38494e-11 Force max component initial, final = 1.38464 5.07421e-11 Final line search alpha, max atom move = 1 5.07421e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.921 | 31.921 | 31.921 | 0.0 | 90.90 Neigh | 0.78181 | 0.78181 | 0.78181 | 0.0 | 2.23 Comm | 0.74623 | 0.74623 | 0.74623 | 0.0 | 2.13 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.00 Modify | 0.0026228 | 0.0026228 | 0.0026228 | 0.0 | 0.01 Other | | 1.665 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311489 -490.97993 -490.97993 -177.65898 14.054662 313.45132 -860.48292 -490.97993 0 1311500 -490.98106 -490.98106 68.163597 114.69739 55.800414 33.992986 -490.98106 0 1311600 -490.98144 -490.98144 -1.1533774 -2.4849612 -1.265594 0.29042297 -490.98144 0 1311700 -490.98145 -490.98145 1.1664723 0.9302643 -0.83777554 3.4069282 -490.98145 0 1311800 -490.98145 -490.98145 -0.094547259 -0.036631031 -0.20153147 -0.045479282 -490.98145 0 1311900 -490.98145 -490.98145 -1.6335244e-05 0.0025285718 -0.0022225622 -0.00035501536 -490.98145 0 1312000 -490.98145 -490.98145 -1.5071735e-06 -1.5170388e-06 -1.4615991e-06 -1.5428827e-06 -490.98145 0 1312100 -490.98145 -490.98145 3.7882249e-08 5.1036657e-08 1.474709e-08 4.7863001e-08 -490.98145 0 1312200 -490.98145 -490.98145 -1.7368279e-09 -2.1212955e-08 1.1181477e-08 4.8209936e-09 -490.98145 0 1312264 -490.98145 -490.98145 -1.4348626e-08 -2.0404647e-08 -2.0662616e-09 -2.057497e-08 -490.98145 0 Loop time of 26.1316 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 = -490.979929907 -490.981446297 -490.981446297 Force two-norm initial, final = 0.760094 2.44445e-11 Force max component initial, final = 0.681706 1.63017e-11 Final line search alpha, max atom move = 1 1.63017e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.883 | 23.883 | 23.883 | 0.0 | 91.40 Neigh | 0.5797 | 0.5797 | 0.5797 | 0.0 | 2.22 Comm | 0.6289 | 0.6289 | 0.6289 | 0.0 | 2.41 Output | 0.020777 | 0.020777 | 0.020777 | 0.0 | 0.08 Modify | 0.022322 | 0.022322 | 0.022322 | 0.0 | 0.09 Other | | 0.9966 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312264 -490.82043 -490.82043 338.80334 -789.16909 156.86991 1648.7092 -490.82043 0 1312300 -490.82546 -490.82546 28.910246 22.92382 22.508164 41.298754 -490.82546 0 1312400 -490.82572 -490.82572 -3.6710977 -10.798898 -1.9501701 1.7357746 -490.82572 0 1312500 -490.82572 -490.82572 0.63810999 -0.57036829 1.0506205 1.4340778 -490.82572 0 1312600 -490.82572 -490.82572 0.0025572308 0.55637842 0.46517916 -1.0138859 -490.82572 0 1312700 -490.82572 -490.82572 0.0033304559 0.0096537201 0.0072749734 -0.0069373258 -490.82572 0 1312800 -490.82572 -490.82572 0.0071246702 0.0041266441 0.015690251 0.0015571153 -490.82572 0 1312900 -490.82572 -490.82572 2.9350767e-05 2.1856833e-05 2.5657821e-05 4.0537646e-05 -490.82572 0 1312960 -490.82572 -490.82572 6.9645843e-05 0.00011920882 4.662211e-05 4.3106605e-05 -490.82572 0 Loop time of 23.7962 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 = energy tolerance Energy initial, next-to-last, final = -490.820433282 -490.825723086 -490.825723086 Force two-norm initial, final = 1.5168 1.08534e-07 Force max component initial, final = 1.30601 9.44774e-08 Final line search alpha, max atom move = 1 9.44774e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.45 | 21.45 | 21.45 | 0.0 | 90.14 Neigh | 0.81819 | 0.81819 | 0.81819 | 0.0 | 3.44 Comm | 0.50057 | 0.50057 | 0.50057 | 0.0 | 2.10 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 0.01 Other | | 1.025 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312960 -490.67291 -490.67291 325.17627 -764.1927 153.79393 1585.9276 -490.67291 0 1313000 -490.67747 -490.67747 -10.488471 0.75378414 -4.9044255 -27.314772 -490.67747 0 1313100 -490.67768 -490.67768 -0.73214624 2.0093997 -1.43324 -2.7725984 -490.67768 0 1313200 -490.67768 -490.67768 -0.75008082 -0.73968098 -0.59872612 -0.91183536 -490.67768 0 1313300 -490.67768 -490.67768 -0.015567944 0.23698774 -0.15789901 -0.12579256 -490.67768 0 1313400 -490.67768 -490.67768 0.077435979 -0.11863754 0.24739632 0.10354916 -490.67768 0 1313500 -490.67768 -490.67768 0.016991201 -0.0016556927 0.034344215 0.01828508 -490.67768 0 1313600 -490.67768 -490.67768 0.00041503625 0.0011728591 -0.00024346852 0.00031571814 -490.67768 0 1313700 -490.67768 -490.67768 -5.0025223e-08 -3.2576014e-06 3.346021e-06 -2.3849524e-07 -490.67768 0 1313800 -490.67768 -490.67768 -9.7404276e-10 6.2552275e-10 2.7196057e-09 -6.2672567e-09 -490.67768 0 1313900 -490.67768 -490.67768 3.5575414e-09 2.0988944e-09 4.5087093e-09 4.0650205e-09 -490.67768 0 1313970 -490.67768 -490.67768 -9.2858183e-09 -1.570637e-08 -1.1173467e-08 -9.7761729e-10 -490.67768 0 Loop time of 34.1972 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.672910158 -490.677684805 -490.677684805 Force two-norm initial, final = 1.46002 1.54187e-11 Force max component initial, final = 1.25655 1.24502e-11 Final line search alpha, max atom move = 1 1.24502e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.808 | 30.808 | 30.808 | 0.0 | 90.09 Neigh | 0.88312 | 0.88312 | 0.88312 | 0.0 | 2.58 Comm | 0.75754 | 0.75754 | 0.75754 | 0.0 | 2.22 Output | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.00 Modify | 0.022884 | 0.022884 | 0.022884 | 0.0 | 0.07 Other | | 1.725 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313970 -490.54126 -490.54126 293.47222 -692.8885 141.43226 1431.8729 -490.54126 0 1314000 -490.54477 -490.54477 33.370823 -34.445713 203.31518 -68.756997 -490.54477 0 1314100 -490.54508 -490.54508 -3.599048 -7.0353438 -13.837776 10.075976 -490.54508 0 1314200 -490.54508 -490.54508 2.9647963 2.7062881 5.5674865 0.62061428 -490.54508 0 1314300 -490.54508 -490.54508 -0.21290183 -0.85037975 -0.54676246 0.75843671 -490.54508 0 1314400 -490.54508 -490.54508 0.11300425 -1.2289731 1.1142432 0.45374264 -490.54508 0 1314500 -490.54508 -490.54508 -0.031780836 -0.099343787 -0.075953836 0.079955115 -490.54508 0 1314600 -490.54508 -490.54508 0.0045948372 0.015656189 -0.013282237 0.01141056 -490.54508 0 1314700 -490.54508 -490.54508 0.0030480144 0.0048912491 0.0041003863 0.00015240786 -490.54508 0 1314800 -490.54508 -490.54508 -1.1628137e-05 -3.3360327e-05 7.9738105e-06 -9.497894e-06 -490.54508 0 1314900 -490.54508 -490.54508 -2.6045614e-10 -1.965757e-08 1.7404148e-08 1.4720534e-09 -490.54508 0 1314988 -490.54508 -490.54508 -3.7372802e-09 -8.4354431e-09 -7.0522702e-09 4.2758728e-09 -490.54508 0 Loop time of 34.0567 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.541256335 -490.545084065 -490.545084065 Force two-norm initial, final = 1.3188 1.01659e-11 Force max component initial, final = 1.13473 6.68772e-12 Final line search alpha, max atom move = 1 6.68772e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.008 | 31.008 | 31.008 | 0.0 | 91.05 Neigh | 0.63915 | 0.63915 | 0.63915 | 0.0 | 1.88 Comm | 0.81542 | 0.81542 | 0.81542 | 0.0 | 2.39 Output | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.00 Modify | 0.0025976 | 0.0025976 | 0.0025976 | 0.0 | 0.01 Other | | 1.591 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71130 ave 71130 max 71130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71130 Ave neighs/atom = 613.19 Neighbor list builds = 44 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 : 1314988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314988 -490.43108 -490.43108 245.82203 -589.35856 120.93431 1205.8903 -490.43108 0 1315000 -490.43321 -490.43321 40.086371 -73.122128 292.81568 -99.434435 -490.43321 0 1315100 -490.43377 -490.43377 6.9116881 24.760785 -0.14205764 -3.8836635 -490.43377 0 1315200 -490.43377 -490.43377 -2.8444225 0.89093107 -4.1495079 -5.2746908 -490.43377 0 1315300 -490.43378 -490.43378 0.18086464 0.25285821 0.12659338 0.16314232 -490.43378 0 1315400 -490.43378 -490.43378 -0.1237161 -0.1425807 -0.014844847 -0.21372275 -490.43378 0 1315500 -490.43378 -490.43378 6.8265137e-05 -0.0057573975 0.0044372402 0.0015249527 -490.43378 0 1315600 -490.43378 -490.43378 -2.2354371e-06 3.0228998e-07 -1.4027636e-05 7.0190346e-06 -490.43378 0 1315700 -490.43378 -490.43378 -1.6610318e-08 2.7063503e-07 -2.9069695e-07 -2.9769036e-08 -490.43378 0 1315786 -490.43378 -490.43378 4.1765673e-09 2.9436732e-09 8.2467947e-09 1.3392341e-09 -490.43378 0 Loop time of 27.1485 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.431082528 -490.43377555 -490.43377555 Force two-norm initial, final = 1.11257 1.67816e-11 Force max component initial, final = 0.955835 6.5373e-12 Final line search alpha, max atom move = 1 6.5373e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.61 | 24.61 | 24.61 | 0.0 | 90.65 Neigh | 0.67713 | 0.67713 | 0.67713 | 0.0 | 2.49 Comm | 0.56741 | 0.56741 | 0.56741 | 0.0 | 2.09 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0020187 | 0.0020187 | 0.0020187 | 0.0 | 0.01 Other | | 1.292 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71118 ave 71118 max 71118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71118 Ave neighs/atom = 613.086 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315786 -490.34633 -490.34633 192.64317 -452.36757 96.422428 933.87465 -490.34633 0 1315800 -490.34766 -490.34766 27.374418 47.801751 -12.63463 46.956133 -490.34766 0 1315900 -490.34793 -490.34793 -3.2668181 -4.9655612 1.4858166 -6.3207097 -490.34793 0 1316000 -490.34793 -490.34793 -1.0911361 -1.9227767 -0.69930953 -0.6513221 -490.34793 0 1316100 -490.34793 -490.34793 0.62013779 1.124087 1.7120612 -0.97573474 -490.34793 0 1316200 -490.34793 -490.34793 0.010490238 0.012951106 0.0056150774 0.01290453 -490.34793 0 1316300 -490.34793 -490.34793 0.00037331656 0.00059907884 -2.7719485e-05 0.00054859031 -490.34793 0 1316311 -490.34793 -490.34793 0.00013032175 -0.0012493679 -0.00045887873 0.0020992119 -490.34793 0 Loop time of 17.9074 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 = -490.346325881 -490.347933188 -490.347933188 Force two-norm initial, final = 0.860297 1.9803e-06 Force max component initial, final = 0.740351 1.66409e-06 Final line search alpha, max atom move = 1 1.66409e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.016 | 16.016 | 16.016 | 0.0 | 89.44 Neigh | 0.51757 | 0.51757 | 0.51757 | 0.0 | 2.89 Comm | 0.41886 | 0.41886 | 0.41886 | 0.0 | 2.34 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.01 Other | | 0.9531 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316311 -490.28963 -490.28963 129.4813 -304.02728 62.801955 629.66924 -490.28963 0 1316400 -490.29035 -490.29035 4.9396885 2.9665655 6.9513834 4.9011167 -490.29035 0 1316500 -490.29036 -490.29036 1.0540782 -0.10952474 0.98001417 2.291745 -490.29036 0 1316600 -490.29036 -490.29036 0.062466274 -0.19103055 0.13755503 0.24087434 -490.29036 0 1316700 -490.29036 -490.29036 -0.0002289552 -0.0027956998 -0.0033083623 0.0054171965 -490.29036 0 1316800 -490.29036 -490.29036 7.5099274e-08 1.1706663e-06 -1.0502544e-06 1.0488588e-07 -490.29036 0 1316868 -490.29036 -490.29036 -9.2262849e-10 -7.3153325e-09 6.3054772e-10 3.9168993e-09 -490.29036 0 Loop time of 18.7716 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.289625118 -490.290356811 -490.290356811 Force two-norm initial, final = 0.57956 7.52285e-12 Force max component initial, final = 0.499252 5.80121e-12 Final line search alpha, max atom move = 1 5.80121e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.162 | 17.162 | 17.162 | 0.0 | 91.43 Neigh | 0.30284 | 0.30284 | 0.30284 | 0.0 | 1.61 Comm | 0.45351 | 0.45351 | 0.45351 | 0.0 | 2.42 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.017641 | 0.017641 | 0.017641 | 0.0 | 0.09 Other | | 0.8348 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71098 ave 71098 max 71098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71098 Ave neighs/atom = 612.914 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 : 1316868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316868 -490.2625 -490.2625 65.842703 -142.22818 33.435796 306.32049 -490.2625 0 1316900 -490.26267 -490.26267 2.9793382 0.0064260504 6.6017081 2.3298806 -490.26267 0 1317000 -490.26268 -490.26268 -1.7872931 -1.7232786 -0.21540712 -3.4231935 -490.26268 0 1317100 -490.26268 -490.26268 0.058807606 0.26849579 -0.10500517 0.0129322 -490.26268 0 1317200 -490.26268 -490.26268 0.12916963 -0.17613799 -0.11873106 0.68237793 -490.26268 0 1317300 -490.26268 -490.26268 -0.0024130366 0.013276276 -0.013435362 -0.0070800245 -490.26268 0 1317400 -490.26268 -490.26268 -7.9804654e-08 -4.3277952e-06 5.9976398e-06 -1.9092586e-06 -490.26268 0 1317499 -490.26268 -490.26268 -1.5014248e-08 -5.6164748e-08 5.1389931e-09 5.9830123e-09 -490.26268 0 Loop time of 21.0563 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.262501778 -490.262684241 -490.262684241 Force two-norm initial, final = 0.280799 6.98312e-11 Force max component initial, final = 0.242898 4.45398e-11 Final line search alpha, max atom move = 1 4.45398e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.56 | 19.56 | 19.56 | 0.0 | 92.90 Neigh | 0.31764 | 0.31764 | 0.31764 | 0.0 | 1.51 Comm | 0.42638 | 0.42638 | 0.42638 | 0.0 | 2.02 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 0.01 Other | | 0.7501 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 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 : 1317499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317499 -490.26564 -490.26564 -4.8258594 16.522468 -1.3876048 -29.612441 -490.26564 0 1317500 -490.26564 -490.26564 9.6258648 -3.5732422 2.2576653 30.193171 -490.26564 0 1317600 -490.26566 -490.26566 -0.56389601 0.13723904 -1.1946497 -0.63427739 -490.26566 0 1317700 -490.26566 -490.26566 -0.019898434 -0.014308802 0.018325419 -0.063711921 -490.26566 0 1317800 -490.26566 -490.26566 -0.078285753 -0.021592387 -0.077281479 -0.13598339 -490.26566 0 1317900 -490.26566 -490.26566 0.0015395009 0.001576113 0.0019717916 0.001070598 -490.26566 0 1317964 -490.26566 -490.26566 1.2843053e-07 -1.2992383e-06 -2.2712793e-06 3.9558092e-06 -490.26566 0 Loop time of 15.4268 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.265638539 -490.265656334 -490.265656334 Force two-norm initial, final = 0.0367753 3.93879e-09 Force max component initial, final = 0.0234823 3.13692e-09 Final line search alpha, max atom move = 1 3.13692e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.453 | 14.453 | 14.453 | 0.0 | 93.69 Neigh | 0.015141 | 0.015141 | 0.015141 | 0.0 | 0.10 Comm | 0.33785 | 0.33785 | 0.33785 | 0.0 | 2.19 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.14 Other | | 0.5986 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317964 -490.29893 -490.29893 -71.082323 179.03235 -35.321143 -356.95817 -490.29893 0 1318000 -490.29916 -490.29916 -14.207293 0.26501446 -20.353606 -22.533289 -490.29916 0 1318100 -490.29918 -490.29918 -1.6099224 2.1425299 -9.2094559 2.2371588 -490.29918 0 1318200 -490.29918 -490.29918 1.5041322 -0.85913316 2.8098093 2.5617204 -490.29918 0 1318300 -490.29918 -490.29918 -0.28947732 -0.52990288 0.36928398 -0.70781305 -490.29918 0 1318400 -490.29918 -490.29918 -0.0033938279 0.015131012 -0.029969352 0.0046568563 -490.29918 0 1318500 -490.29918 -490.29918 -8.6988833e-05 -0.00029480936 0.00034834072 -0.00031449786 -490.29918 0 1318600 -490.29918 -490.29918 -2.8686025e-08 -1.1399014e-07 -7.0874686e-07 7.3667893e-07 -490.29918 0 1318633 -490.29918 -490.29918 -3.0383078e-09 1.3929723e-08 2.2061455e-08 -4.5106101e-08 -490.29918 0 Loop time of 22.5005 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.298931726 -490.299184813 -490.299184813 Force two-norm initial, final = 0.331501 1.38339e-10 Force max component initial, final = 0.283063 3.57695e-11 Final line search alpha, max atom move = 1 3.57695e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.677 | 20.677 | 20.677 | 0.0 | 91.90 Neigh | 0.36036 | 0.36036 | 0.36036 | 0.0 | 1.60 Comm | 0.41624 | 0.41624 | 0.41624 | 0.0 | 1.85 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0017102 | 0.0017102 | 0.0017102 | 0.0 | 0.01 Other | | 1.045 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 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 : 1318633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318633 -490.36151 -490.36151 -138.35646 327.3417 -68.998288 -673.41278 -490.36151 0 1318700 -490.36236 -490.36236 -3.1132034 -1.797752 0.81818656 -8.3600446 -490.36236 0 1318800 -490.36237 -490.36237 -0.77268958 -2.7997492 2.2534907 -1.7718102 -490.36237 0 1318900 -490.36237 -490.36237 0.066048145 -0.14270768 0.74053328 -0.39968116 -490.36237 0 1319000 -490.36237 -490.36237 -0.035492756 -0.0092033744 -0.053959776 -0.043315119 -490.36237 0 1319100 -490.36237 -490.36237 -0.00046792791 -0.00053045528 -0.00061654972 -0.00025677874 -490.36237 0 1319200 -490.36237 -490.36237 9.3503249e-08 8.204745e-08 4.4502351e-08 1.5395995e-07 -490.36237 0 1319300 -490.36237 -490.36237 -1.5479011e-10 4.3126238e-09 -1.7380305e-09 -3.0389637e-09 -490.36237 0 1319321 -490.36237 -490.36237 1.0051474e-10 1.4269508e-09 4.4725394e-09 -5.597946e-09 -490.36237 0 Loop time of 23.3253 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 = -490.361511706 -490.3623716 -490.3623716 Force two-norm initial, final = 0.620563 6.70362e-12 Force max component initial, final = 0.533979 4.43908e-12 Final line search alpha, max atom move = 1 4.43908e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.117 | 21.117 | 21.117 | 0.0 | 90.53 Neigh | 0.7756 | 0.7756 | 0.7756 | 0.0 | 3.33 Comm | 0.43299 | 0.43299 | 0.43299 | 0.0 | 1.86 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0017145 | 0.0017145 | 0.0017145 | 0.0 | 0.01 Other | | 0.9972 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319321 -490.45157 -490.45157 -192.00988 469.15664 -94.796687 -950.3896 -490.45157 0 1319400 -490.45329 -490.45329 -9.6856442 -13.799425 9.7704554 -25.027963 -490.45329 0 1319500 -490.45332 -490.45332 -1.9966269 -0.075539313 -2.1600949 -3.7542464 -490.45332 0 1319600 -490.45332 -490.45332 0.32462287 1.343544 0.13380578 -0.50348121 -490.45332 0 1319700 -490.45332 -490.45332 0.10790062 0.30592622 0.25733665 -0.23956102 -490.45332 0 1319800 -490.45332 -490.45332 0.0080641412 -0.0057188974 0.023941387 0.0059699338 -490.45332 0 1319900 -490.45332 -490.45332 -0.00030796488 -0.00013931201 -0.00037777392 -0.00040680872 -490.45332 0 1320000 -490.45332 -490.45332 5.4061172e-06 9.9980526e-06 1.6076525e-06 4.6126465e-06 -490.45332 0 1320100 -490.45332 -490.45332 -1.7593377e-08 -5.8118905e-09 -1.6125067e-08 -3.0843172e-08 -490.45332 0 1320156 -490.45332 -490.45332 1.1662372e-09 8.9998249e-09 6.1807355e-09 -1.1681849e-08 -490.45332 0 Loop time of 28.1865 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.45157024 -490.453319337 -490.453319337 Force two-norm initial, final = 0.878407 1.45375e-11 Force max component initial, final = 0.753532 9.26283e-12 Final line search alpha, max atom move = 1 9.26283e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.69 | 25.69 | 25.69 | 0.0 | 91.14 Neigh | 0.79593 | 0.79593 | 0.79593 | 0.0 | 2.82 Comm | 0.48156 | 0.48156 | 0.48156 | 0.0 | 1.71 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.002142 | 0.002142 | 0.002142 | 0.0 | 0.01 Other | | 1.216 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320156 -490.56621 -490.56621 -246.43633 584.75956 -119.96673 -1204.1018 -490.56621 0 1320200 -490.56885 -490.56885 -136.41704 -152.32641 -240.55902 -16.365703 -490.56885 0 1320300 -490.56902 -490.56902 -13.135322 17.082876 -11.44078 -45.048063 -490.56902 0 1320400 -490.56903 -490.56903 1.8268513 2.2421741 2.1904573 1.0479226 -490.56903 0 1320500 -490.56903 -490.56903 0.41363198 0.54483859 0.12668415 0.56937319 -490.56903 0 1320600 -490.56903 -490.56903 -0.02135961 -0.040045316 0.019206137 -0.043239649 -490.56903 0 1320700 -490.56903 -490.56903 -0.033294845 -0.053028854 -0.004570782 -0.042284899 -490.56903 0 1320800 -490.56903 -490.56903 -0.00035418896 -0.00076469284 -0.00022744967 -7.0424376e-05 -490.56903 0 1320900 -490.56903 -490.56903 -8.9788986e-07 -0.00010177674 3.8982612e-05 6.0100454e-05 -490.56903 0 1321000 -490.56903 -490.56903 -4.1748079e-08 7.9603746e-08 1.0230422e-08 -2.150784e-07 -490.56903 0 1321072 -490.56903 -490.56903 -8.6955149e-09 -6.601238e-09 -4.3030715e-08 2.3545408e-08 -490.56903 0 Loop time of 31.1202 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.566211659 -490.569029558 -490.569029558 Force two-norm initial, final = 1.10913 3.97967e-11 Force max component initial, final = 0.954559 3.41098e-11 Final line search alpha, max atom move = 1 3.41098e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.051 | 28.051 | 28.051 | 0.0 | 90.14 Neigh | 1.0391 | 1.0391 | 1.0391 | 0.0 | 3.34 Comm | 0.67912 | 0.67912 | 0.67912 | 0.0 | 2.18 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.0022633 | 0.0022633 | 0.0022633 | 0.0 | 0.01 Other | | 1.348 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321072 -490.70116 -490.70116 -288.35391 670.34051 -139.5899 -1395.8123 -490.70116 0 1321100 -490.70468 -490.70468 -0.15155136 6.588327 30.026452 -37.069433 -490.70468 0 1321200 -490.70504 -490.70504 -3.2547851 -5.698353 0.2900368 -4.3560391 -490.70504 0 1321300 -490.70504 -490.70504 -2.2161999 0.11134229 -4.4190286 -2.3409134 -490.70504 0 1321400 -490.70504 -490.70504 -0.57763313 -0.1776795 -0.62682145 -0.92839843 -490.70504 0 1321500 -490.70504 -490.70504 -0.12029657 -0.56510936 1.0931812 -0.88896156 -490.70504 0 1321600 -490.70504 -490.70504 -0.0021547639 -0.0024295786 -0.0020462458 -0.0019884674 -490.70504 0 1321700 -490.70504 -490.70504 -0.00018515762 0.00010755009 -0.0017830475 0.0011200246 -490.70504 0 1321800 -490.70504 -490.70504 -3.769957e-07 -7.9212883e-07 -4.1003604e-07 7.1177776e-08 -490.70504 0 1321872 -490.70504 -490.70504 -6.557664e-09 -7.8802098e-09 -7.396443e-09 -4.3963394e-09 -490.70504 0 Loop time of 27.412 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.701162485 -490.705038818 -490.705038818 Force two-norm initial, final = 1.28372 1.3061e-11 Force max component initial, final = 1.10635 6.24333e-12 Final line search alpha, max atom move = 1 6.24333e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.446 | 24.446 | 24.446 | 0.0 | 89.18 Neigh | 1.0027 | 1.0027 | 1.0027 | 0.0 | 3.66 Comm | 0.57 | 0.57 | 0.57 | 0.0 | 2.08 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 0.01 Other | | 1.391 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321872 -490.85045 -490.85045 -315.06734 721.46239 -147.9319 -1518.7325 -490.85045 0 1321900 -490.85469 -490.85469 107.2965 129.03564 146.79309 46.060771 -490.85469 0 1322000 -490.85515 -490.85515 -8.6152608 -10.233349 4.8845567 -20.49699 -490.85515 0 1322100 -490.85516 -490.85516 6.7901372 8.6089191 3.0386777 8.7228149 -490.85516 0 1322200 -490.85516 -490.85516 -0.96407589 -2.6630158 1.0668959 -1.2961077 -490.85516 0 1322300 -490.85516 -490.85516 -0.14740107 -1.2819691 0.44881829 0.39094761 -490.85516 0 1322400 -490.85516 -490.85516 0.096366354 0.039854045 0.17240677 0.076838253 -490.85516 0 1322500 -490.85516 -490.85516 -0.0046179237 -0.016377666 0.019672536 -0.017148641 -490.85516 0 1322516 -490.85516 -490.85516 -0.0064224464 -0.010015682 -0.0077386002 -0.001513057 -490.85516 0 Loop time of 22.6054 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.850450861 -490.855162437 -490.855162437 Force two-norm initial, final = 1.39453 1.2422e-05 Force max component initial, final = 1.20353 7.93322e-06 Final line search alpha, max atom move = 1 7.93322e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.978 | 19.978 | 19.978 | 0.0 | 88.38 Neigh | 1.0867 | 1.0867 | 1.0867 | 0.0 | 4.81 Comm | 0.40662 | 0.40662 | 0.40662 | 0.0 | 1.80 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.01 Other | | 1.132 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322516 -491.00622 -491.00622 -320.99108 740.73543 -146.81549 -1556.8932 -491.00622 0 1322600 -491.01122 -491.01122 -20.350648 -15.251157 -8.5874823 -37.213305 -491.01122 0 1322700 -491.0113 -491.0113 1.2798479 3.5016082 0.70470875 -0.36677326 -491.0113 0 1322800 -491.0113 -491.0113 0.79901981 2.0865071 0.27897209 0.031580225 -491.0113 0 1322900 -491.0113 -491.0113 -0.049054289 -0.057173935 0.051411556 -0.14140049 -491.0113 0 1323000 -491.0113 -491.0113 -0.013038903 -0.014711957 0.00073669689 -0.025141449 -491.0113 0 1323100 -491.0113 -491.0113 -0.0045983847 -0.053695464 -0.0043604849 0.044260795 -491.0113 0 1323200 -491.0113 -491.0113 -0.0061631303 -0.0046388702 -0.015628734 0.0017782133 -491.0113 0 1323300 -491.0113 -491.0113 -0.00015466906 -0.0013201974 -0.00027978407 0.0011359743 -491.0113 0 1323400 -491.0113 -491.0113 -2.5295247e-05 -0.00036733448 0.00032982991 -3.838117e-05 -491.0113 0 1323500 -491.0113 -491.0113 0.0001743915 0.00017060986 0.0001779558 0.00017460885 -491.0113 0 1323600 -491.0113 -491.0113 3.2118993e-07 -1.9278356e-05 1.9534535e-05 7.0739082e-07 -491.0113 0 1323700 -491.0113 -491.0113 1.1144836e-07 3.7807374e-08 2.735283e-08 2.6918488e-07 -491.0113 0 1323730 -491.0113 -491.0113 1.1377819e-08 1.3647195e-08 1.168361e-09 1.93179e-08 -491.0113 0 Loop time of 41.0403 on 1 procs for 1214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.006220133 -491.01130084 -491.01130084 Force two-norm initial, final = 1.43041 2.50979e-11 Force max component initial, final = 1.2335 1.53078e-11 Final line search alpha, max atom move = 1 1.53078e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.395 | 37.395 | 37.395 | 0.0 | 91.12 Neigh | 0.82609 | 0.82609 | 0.82609 | 0.0 | 2.01 Comm | 0.83723 | 0.83723 | 0.83723 | 0.0 | 2.04 Output | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.00 Modify | 0.023344 | 0.023344 | 0.023344 | 0.0 | 0.06 Other | | 1.958 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323730 -491.15854 -491.15854 -311.006 705.35405 -132.69888 -1505.6732 -491.15854 0 1323800 -491.16325 -491.16325 25.957154 25.449379 21.801402 30.620682 -491.16325 0 1323900 -491.16338 -491.16338 -1.5790061 -1.8907547 -3.3626003 0.51633671 -491.16338 0 1324000 -491.16338 -491.16338 -0.6715785 1.1914905 -2.6990742 -0.50715183 -491.16338 0 1324100 -491.16338 -491.16338 -0.34934065 -0.7922985 1.2860015 -1.5417249 -491.16338 0 1324200 -491.16338 -491.16338 -0.11347773 -0.16048195 0.023874261 -0.20382551 -491.16338 0 1324300 -491.16338 -491.16338 -0.0024471145 0.0030233601 -0.011773355 0.0014086519 -491.16338 0 1324400 -491.16338 -491.16338 -2.8950672e-05 -2.7953409e-06 9.5801827e-06 -9.3636858e-05 -491.16338 0 1324411 -491.16338 -491.16338 7.0027547e-06 4.3108747e-05 2.1636802e-05 -4.3737285e-05 -491.16338 0 Loop time of 23.4983 on 1 procs for 681 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.158538934 -491.163380913 -491.163380913 Force two-norm initial, final = 1.37942 1.24204e-07 Force max component initial, final = 1.19266 3.46509e-08 Final line search alpha, max atom move = 1 3.46509e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.056 | 21.056 | 21.056 | 0.0 | 89.61 Neigh | 0.85883 | 0.85883 | 0.85883 | 0.0 | 3.65 Comm | 0.40752 | 0.40752 | 0.40752 | 0.0 | 1.73 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.017966 | 0.017966 | 0.017966 | 0.0 | 0.08 Other | | 1.157 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324411 -491.29582 -491.29582 -276.125 613.81186 -106.82694 -1335.3599 -491.29582 0 1324500 -491.2997 -491.2997 -5.5848029 36.834355 3.192678 -56.781442 -491.2997 0 1324600 -491.29973 -491.29973 -2.0560611 -5.0406679 0.42105731 -1.5485727 -491.29973 0 1324700 -491.29973 -491.29973 0.2134748 -0.47297906 1.1747896 -0.061386152 -491.29973 0 1324800 -491.29973 -491.29973 0.054414156 0.058257243 0.073992077 0.030993147 -491.29973 0 1324900 -491.29973 -491.29973 0.00036822615 -7.6231087e-05 0.00045061494 0.0007302946 -491.29973 0 1325000 -491.29973 -491.29973 8.5279707e-06 1.2011637e-05 8.9311768e-06 4.6410985e-06 -491.29973 0 1325099 -491.29973 -491.29973 -3.1472076e-08 1.6701559e-07 -2.043527e-07 -5.7079115e-08 -491.29973 0 Loop time of 23.4741 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 = -491.295818848 -491.299725867 -491.299725867 Force two-norm initial, final = 1.21993 2.23612e-10 Force max component initial, final = 1.05754 1.61826e-10 Final line search alpha, max atom move = 1 1.61826e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.772 | 20.772 | 20.772 | 0.0 | 88.49 Neigh | 0.75648 | 0.75648 | 0.75648 | 0.0 | 3.22 Comm | 0.48616 | 0.48616 | 0.48616 | 0.0 | 2.07 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.022522 | 0.022522 | 0.022522 | 0.0 | 0.10 Other | | 1.436 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325099 -491.40568 -491.40568 -221.3371 464.21465 -67.570319 -1060.6556 -491.40568 0 1325100 -491.40586 -491.40586 165.95691 222.79243 81.450482 193.6278 -491.40586 0 1325200 -491.40817 -491.40817 3.9530896 4.257072 -0.65227467 8.2544715 -491.40817 0 1325300 -491.40818 -491.40818 1.5139323 -3.9700489 5.1639073 3.3479384 -491.40818 0 1325400 -491.40818 -491.40818 0.9579491 1.1044353 2.2062494 -0.43683741 -491.40818 0 1325500 -491.40818 -491.40818 -0.043330036 0.04396926 -0.018342611 -0.15561676 -491.40818 0 1325600 -491.40818 -491.40818 -0.021203158 -0.04379398 -0.039963188 0.020147694 -491.40818 0 1325700 -491.40818 -491.40818 0.0001232998 -5.7898148e-05 7.6842327e-05 0.00035095521 -491.40818 0 1325800 -491.40818 -491.40818 2.3173145e-05 2.6923519e-05 2.0780422e-05 2.1815492e-05 -491.40818 0 1325900 -491.40818 -491.40818 -1.8319053e-08 2.8974372e-08 -3.8992315e-08 -4.4939216e-08 -491.40818 0 1325923 -491.40818 -491.40818 5.7048597e-09 5.3792843e-09 2.3302297e-08 -1.1567002e-08 -491.40818 0 Loop time of 27.9214 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.405677148 -491.408179424 -491.408179424 Force two-norm initial, final = 0.961308 2.62845e-11 Force max component initial, final = 0.83984 1.84499e-11 Final line search alpha, max atom move = 1 1.84499e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.311 | 25.311 | 25.311 | 0.0 | 90.65 Neigh | 0.66765 | 0.66765 | 0.66765 | 0.0 | 2.39 Comm | 0.57672 | 0.57672 | 0.57672 | 0.0 | 2.07 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.0020227 | 0.0020227 | 0.0020227 | 0.0 | 0.01 Other | | 1.364 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325923 -491.47687 -491.47687 -142.21515 264.40068 -11.815453 -679.23066 -491.47687 0 1326000 -491.47789 -491.47789 -18.424831 -37.848087 -25.64428 8.2178755 -491.47789 0 1326100 -491.47793 -491.47793 8.6441687 13.028203 5.0985316 7.8057711 -491.47793 0 1326200 -491.47793 -491.47793 -0.33079977 -0.2306733 -0.77144812 0.0097220973 -491.47793 0 1326300 -491.47793 -491.47793 0.0028187544 0.030028817 -0.00093239347 -0.02064016 -491.47793 0 1326400 -491.47793 -491.47793 0.011046263 0.00076033636 0.056749347 -0.024370894 -491.47793 0 1326500 -491.47793 -491.47793 -4.2281723e-05 -3.9309303e-05 5.3518352e-05 -0.00014105422 -491.47793 0 1326600 -491.47793 -491.47793 -5.5179835e-05 -6.2611617e-05 -5.2388285e-05 -5.0539604e-05 -491.47793 0 1326700 -491.47793 -491.47793 3.9396165e-08 4.8288168e-08 3.4876332e-09 6.6412694e-08 -491.47793 0 1326800 -491.47793 -491.47793 3.8643763e-09 -2.4942858e-09 4.5579055e-09 9.5295093e-09 -491.47793 0 1326853 -491.47793 -491.47793 1.3234762e-09 -8.6082828e-10 6.8777739e-09 -2.0465169e-09 -491.47793 0 Loop time of 31.8932 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 = -491.476872458 -491.477930276 -491.477930276 Force two-norm initial, final = 0.606266 6.25992e-12 Force max component initial, final = 0.53775 5.44489e-12 Final line search alpha, max atom move = 1 5.44489e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.719 | 28.719 | 28.719 | 0.0 | 90.05 Neigh | 1.0552 | 1.0552 | 1.0552 | 0.0 | 3.31 Comm | 0.60995 | 0.60995 | 0.60995 | 0.0 | 1.91 Output | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.00 Modify | 0.0023339 | 0.0023339 | 0.0023339 | 0.0 | 0.01 Other | | 1.506 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 104 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326853 -491.50154 -491.50154 -47.881976 33.317162 51.714732 -228.67782 -491.50154 0 1326900 -491.50169 -491.50169 -4.0996061 6.0306766 -0.81601901 -17.513476 -491.50169 0 1327000 -491.5017 -491.5017 -0.56714566 -2.8803424 -1.0056521 2.1845575 -491.5017 0 1327100 -491.5017 -491.5017 3.6153725 3.3852019 3.554859 3.9060565 -491.5017 0 1327200 -491.5017 -491.5017 -0.51746742 -0.48844565 -0.688237 -0.37571961 -491.5017 0 1327294 -491.5017 -491.5017 0.0041932653 -0.35274007 0.2891148 0.076205063 -491.5017 0 Loop time of 14.9953 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 = -491.501541963 -491.501696951 -491.501696951 Force two-norm initial, final = 0.200802 0.000371243 Force max component initial, final = 0.18103 0.000279228 Final line search alpha, max atom move = 1 0.000279228 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.567 | 13.567 | 13.567 | 0.0 | 90.48 Neigh | 0.43816 | 0.43816 | 0.43816 | 0.0 | 2.92 Comm | 0.28258 | 0.28258 | 0.28258 | 0.0 | 1.88 Output | 0.016528 | 0.016528 | 0.016528 | 0.0 | 0.11 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.01 Other | | 0.6895 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 1327294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327294 -491.47735 -491.47735 49.767924 -207.14067 116.10145 240.34299 -491.47735 0 1327300 -491.47747 -491.47747 15.144781 22.535683 26.263602 -3.3649413 -491.47747 0 1327400 -491.47752 -491.47752 -1.2554304 -10.833338 -2.1080575 9.1751043 -491.47752 0 1327500 -491.47752 -491.47752 0.030817593 1.6214126 -2.5255999 0.99664009 -491.47752 0 1327600 -491.47753 -491.47753 -0.38525863 0.31694306 -0.49573523 -0.97698372 -491.47753 0 1327700 -491.47753 -491.47753 -0.17382592 -0.051826649 -0.21091087 -0.25874025 -491.47753 0 1327800 -491.47753 -491.47753 0.11672008 0.13367583 0.14509197 0.07139243 -491.47753 0 1327900 -491.47753 -491.47753 -0.0010138119 -0.00098637123 -0.00049706875 -0.0015579956 -491.47753 0 1328000 -491.47753 -491.47753 5.5575337e-07 4.0125438e-07 8.8971856e-07 3.7628716e-07 -491.47753 0 1328086 -491.47753 -491.47753 2.0015719e-08 1.0316627e-07 -5.0136607e-08 7.0174922e-09 -491.47753 0 Loop time of 26.412 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.477351239 -491.477525582 -491.477525582 Force two-norm initial, final = 0.277682 1.04971e-10 Force max component initial, final = 0.190259 8.16777e-11 Final line search alpha, max atom move = 1 8.16777e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.379 | 24.379 | 24.379 | 0.0 | 92.30 Neigh | 0.33837 | 0.33837 | 0.33837 | 0.0 | 1.28 Comm | 0.3823 | 0.3823 | 0.3823 | 0.0 | 1.45 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0020108 | 0.0020108 | 0.0020108 | 0.0 | 0.01 Other | | 1.31 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 1328086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328086 -491.4081 -491.4081 142.32698 -430.13754 171.94552 685.17296 -491.4081 0 1328100 -491.40897 -491.40897 10.935047 -2.0291092 -11.563716 46.397967 -491.40897 0 1328200 -491.40916 -491.40916 -2.7581121 -34.572784 20.449929 5.8485187 -491.40916 0 1328300 -491.40917 -491.40917 -0.49559678 -0.46652506 -0.26907958 -0.75118569 -491.40917 0 1328400 -491.40917 -491.40917 -0.003818759 0.012861913 0.0015613103 -0.0258795 -491.40917 0 1328500 -491.40917 -491.40917 0.00023970861 0.0024530485 0.0054331893 -0.007167112 -491.40917 0 1328566 -491.40917 -491.40917 -6.1966563e-06 -1.8407389e-06 -1.0686496e-05 -6.0627339e-06 -491.40917 0 Loop time of 16.5935 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.408096975 -491.409168677 -491.409168677 Force two-norm initial, final = 0.681257 1.28092e-08 Force max component initial, final = 0.542408 8.45971e-09 Final line search alpha, max atom move = 1 8.45971e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.859 | 14.859 | 14.859 | 0.0 | 89.55 Neigh | 0.68219 | 0.68219 | 0.68219 | 0.0 | 4.11 Comm | 0.23684 | 0.23684 | 0.23684 | 0.0 | 1.43 Output | 0.020624 | 0.020624 | 0.020624 | 0.0 | 0.12 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.01 Other | | 0.7938 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328566 -491.30284 -491.30284 217.7298 -616.89529 216.33114 1053.7535 -491.30284 0 1328600 -491.30511 -491.30511 -17.93553 -17.86086 -21.966412 -13.979319 -491.30511 0 1328700 -491.30525 -491.30525 -1.7049215 -2.6512473 -2.0949837 -0.36853345 -491.30525 0 1328800 -491.30525 -491.30525 -0.565989 -0.65985741 -4.0678738 3.0297642 -491.30525 0 1328900 -491.30525 -491.30525 -0.078791144 0.031996316 -0.31179756 0.043427815 -491.30525 0 1329000 -491.30525 -491.30525 -7.3782661e-05 -0.000198965 -0.00025479524 0.00023241225 -491.30525 0 1329100 -491.30525 -491.30525 8.6849857e-08 2.6870622e-06 5.3193278e-06 -7.7458404e-06 -491.30525 0 1329200 -491.30525 -491.30525 7.5323533e-09 9.4191703e-09 -1.3363934e-08 2.6541824e-08 -491.30525 0 1329225 -491.30525 -491.30525 9.4372832e-09 1.4661675e-08 8.5211988e-09 5.1289759e-09 -491.30525 0 Loop time of 22.3973 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.302839327 -491.305250024 -491.305250024 Force two-norm initial, final = 1.02238 1.91766e-11 Force max component initial, final = 0.83426 1.16122e-11 Final line search alpha, max atom move = 1 1.16122e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.285 | 20.285 | 20.285 | 0.0 | 90.57 Neigh | 0.54457 | 0.54457 | 0.54457 | 0.0 | 2.43 Comm | 0.446 | 0.446 | 0.446 | 0.0 | 1.99 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.021938 | 0.021938 | 0.021938 | 0.0 | 0.10 Other | | 1.099 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329225 -491.17353 -491.17353 272.30636 -742.81393 243.53955 1316.1935 -491.17353 0 1329300 -491.1771 -491.1771 19.339105 32.374104 16.425932 9.2172771 -491.1771 0 1329400 -491.17715 -491.17715 -1.3762275 -5.7925925 -2.3086436 3.9725536 -491.17715 0 1329500 -491.17715 -491.17715 -0.54571695 -3.6560992 0.81311747 1.2058309 -491.17715 0 1329600 -491.17716 -491.17716 0.064591222 0.055740832 0.035618732 0.1024141 -491.17716 0 1329700 -491.17716 -491.17716 0.03242524 0.018662079 0.040517866 0.038095775 -491.17716 0 1329800 -491.17716 -491.17716 -1.1343274e-05 -8.863891e-05 9.060271e-05 -3.5993622e-05 -491.17716 0 1329822 -491.17716 -491.17716 -1.5360519e-05 -3.2332264e-05 -0.00072053003 0.00070678073 -491.17716 0 Loop time of 20.5119 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.173527915 -491.17715518 -491.17715518 Force two-norm initial, final = 1.26251 8.10247e-07 Force max component initial, final = 1.04217 5.70533e-07 Final line search alpha, max atom move = 1 5.70533e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.206 | 18.206 | 18.206 | 0.0 | 88.76 Neigh | 0.7938 | 0.7938 | 0.7938 | 0.0 | 3.87 Comm | 0.40452 | 0.40452 | 0.40452 | 0.0 | 1.97 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.03809 | 0.03809 | 0.03809 | 0.0 | 0.19 Other | | 1.07 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329822 -491.03269 -491.03269 298.30569 -807.38062 247.5951 1454.7026 -491.03269 0 1329900 -491.03693 -491.03693 -11.366678 -52.575802 64.341571 -45.865803 -491.03693 0 1330000 -491.037 -491.037 -5.3312038 -13.153537 8.6901117 -11.530185 -491.037 0 1330100 -491.037 -491.037 0.056002875 -0.20955529 0.55224746 -0.17468355 -491.037 0 1330200 -491.037 -491.037 0.084766276 -0.089148189 0.024848954 0.31859806 -491.037 0 1330300 -491.037 -491.037 -0.0072470373 -0.0027074668 -0.0152907 -0.0037429451 -491.037 0 1330400 -491.037 -491.037 -4.472463e-05 -0.00064946892 -0.00078853033 0.0013038254 -491.037 0 1330500 -491.037 -491.037 9.4274545e-06 -5.2726949e-06 1.5957963e-05 1.7597096e-05 -491.037 0 1330600 -491.037 -491.037 -3.8075583e-08 7.4152962e-07 -1.0805609e-06 2.2480456e-07 -491.037 0 1330682 -491.037 -491.037 -3.7720444e-08 -4.4396253e-08 -4.4382429e-08 -2.4382651e-08 -491.037 0 Loop time of 29.1641 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.032685267 -491.036998984 -491.036998984 Force two-norm initial, final = 1.38741 5.42059e-11 Force max component initial, final = 1.15203 3.51762e-11 Final line search alpha, max atom move = 1 3.51762e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.422 | 26.422 | 26.422 | 0.0 | 90.60 Neigh | 0.58941 | 0.58941 | 0.58941 | 0.0 | 2.02 Comm | 0.60582 | 0.60582 | 0.60582 | 0.0 | 2.08 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.022534 | 0.022534 | 0.022534 | 0.0 | 0.08 Other | | 1.524 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330682 -490.89162 -490.89162 303.26568 -810.4874 240.42542 1479.859 -490.89162 0 1330700 -490.89534 -490.89534 -68.240022 -109.85074 -51.789101 -43.080225 -490.89534 0 1330800 -490.89596 -490.89596 -54.338406 -32.686774 -74.507427 -55.821015 -490.89596 0 1330900 -490.89596 -490.89596 0.016611127 -0.14442933 0.072620981 0.12164173 -490.89596 0 1331000 -490.89596 -490.89596 -0.3097982 -0.28743465 -0.24423246 -0.39772748 -490.89596 0 1331100 -490.89596 -490.89596 -0.022454047 0.045394173 -0.020839033 -0.091917282 -490.89596 0 1331200 -490.89596 -490.89596 -0.0079605282 -0.0075254123 -0.00087987457 -0.015476298 -490.89596 0 1331230 -490.89596 -490.89596 -0.0080906883 -0.0047293425 -0.0027183814 -0.016824341 -490.89596 0 Loop time of 18.9163 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 = -490.891621449 -490.895963687 -490.895963687 Force two-norm initial, final = 1.40553 1.4472e-05 Force max component initial, final = 1.17217 1.33243e-05 Final line search alpha, max atom move = 1 1.33243e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.971 | 16.971 | 16.971 | 0.0 | 89.72 Neigh | 0.82464 | 0.82464 | 0.82464 | 0.0 | 4.36 Comm | 0.35891 | 0.35891 | 0.35891 | 0.0 | 1.90 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.017665 | 0.017665 | 0.017665 | 0.0 | 0.09 Other | | 0.7438 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 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 : 1331230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331230 -490.75972 -490.75972 285.73291 -761.97461 220.75173 1398.4216 -490.75972 0 1331300 -490.76346 -490.76346 -11.00871 -0.074204351 -24.236239 -8.7156878 -490.76346 0 1331400 -490.76353 -490.76353 -3.2102379 1.1671177 1.4933697 -12.291201 -490.76353 0 1331500 -490.76353 -490.76353 0.13503627 -0.11174562 0.11016712 0.40668731 -490.76353 0 1331600 -490.76353 -490.76353 -0.0049861672 -0.0037952663 -0.010411056 -0.0007521797 -490.76353 0 1331700 -490.76353 -490.76353 -1.2003161e-05 -7.0026988e-05 5.1453665e-05 -1.743616e-05 -490.76353 0 1331800 -490.76353 -490.76353 1.1042527e-09 -2.9565291e-09 2.156397e-08 -1.5294683e-08 -490.76353 0 1331900 -490.76353 -490.76353 6.8570777e-09 -1.2049193e-09 1.6132955e-08 5.6431972e-09 -490.76353 0 1331981 -490.76353 -490.76353 1.5964604e-09 -8.4277094e-09 4.3901734e-09 8.8269171e-09 -490.76353 0 Loop time of 25.6857 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 = -490.759718344 -490.763528627 -490.763528627 Force two-norm initial, final = 1.3258 1.06912e-11 Force max component initial, final = 1.10788 6.99207e-12 Final line search alpha, max atom move = 1 6.99207e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.176 | 23.176 | 23.176 | 0.0 | 90.23 Neigh | 0.8677 | 0.8677 | 0.8677 | 0.0 | 3.38 Comm | 0.43771 | 0.43771 | 0.43771 | 0.0 | 1.70 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 0.01 Other | | 1.202 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331981 -490.64423 -490.64423 254.32043 -668.82813 191.68758 1240.1018 -490.64423 0 1332000 -490.64676 -490.64676 -30.322744 10.381899 -43.176519 -58.173613 -490.64676 0 1332100 -490.64717 -490.64717 -4.2643845 -3.5129133 -5.4498366 -3.8304036 -490.64717 0 1332200 -490.64717 -490.64717 1.1049131 1.1964946 1.7319674 0.38627717 -490.64717 0 1332300 -490.64717 -490.64717 0.56739194 0.85710891 0.6082577 0.23680921 -490.64717 0 1332400 -490.64717 -490.64717 1.0272134 2.0597363 -0.087375048 1.1092789 -490.64717 0 1332500 -490.64717 -490.64717 -0.00011513104 -0.0034964535 0.0014778151 0.0016732454 -490.64717 0 1332600 -490.64717 -490.64717 -2.449308e-05 0.0012668302 -0.00068206289 -0.00065824654 -490.64717 0 1332700 -490.64717 -490.64717 -4.7942209e-06 -8.8542111e-05 -6.6679404e-05 0.00014083885 -490.64717 0 1332763 -490.64717 -490.64717 -2.5020229e-08 4.231617e-08 3.1091662e-08 -1.4846852e-07 -490.64717 0 Loop time of 26.5048 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 = -490.644233351 -490.647174545 -490.647174545 Force two-norm initial, final = 1.17221 1.2782e-10 Force max component initial, final = 0.982636 1.17631e-10 Final line search alpha, max atom move = 1 1.17631e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.971 | 23.971 | 23.971 | 0.0 | 90.44 Neigh | 0.71929 | 0.71929 | 0.71929 | 0.0 | 2.71 Comm | 0.43847 | 0.43847 | 0.43847 | 0.0 | 1.65 Output | 0.037171 | 0.037171 | 0.037171 | 0.0 | 0.14 Modify | 0.0019524 | 0.0019524 | 0.0019524 | 0.0 | 0.01 Other | | 1.337 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 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 : 1332763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332763 -490.5505 -490.5505 209.91116 -541.05374 154.96223 1015.825 -490.5505 0 1332800 -490.55235 -490.55235 -10.177925 -11.995707 -13.529633 -5.0084352 -490.55235 0 1332900 -490.55245 -490.55245 -0.086932884 -6.5342755 4.0080478 2.265429 -490.55245 0 1333000 -490.55245 -490.55245 -1.8273341 -2.4329265 -0.94620872 -2.1028671 -490.55245 0 1333100 -490.55245 -490.55245 -0.87175172 -0.33626458 -0.75542804 -1.5235625 -490.55245 0 1333200 -490.55245 -490.55245 -0.93125319 -1.1857966 -0.40146128 -1.2065017 -490.55245 0 1333300 -490.55245 -490.55245 -0.35125764 -0.5470131 -0.2687527 -0.23800711 -490.55245 0 1333400 -490.55245 -490.55245 -0.046745689 -0.060760215 0.0052539391 -0.084730792 -490.55245 0 1333500 -490.55245 -490.55245 -0.0020383996 0.021880237 -0.024429772 -0.0035656645 -490.55245 0 1333600 -490.55245 -490.55245 4.151725e-06 -7.476612e-06 1.5378794e-05 4.5529929e-06 -490.55245 0 1333700 -490.55245 -490.55245 -1.9267572e-08 8.626853e-08 1.4046813e-07 -2.8453937e-07 -490.55245 0 1333780 -490.55245 -490.55245 -7.613282e-09 -1.6515482e-08 -1.2999584e-10 -6.1943679e-09 -490.55245 0 Loop time of 34.2303 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.550502412 -490.552451421 -490.552451421 Force two-norm initial, final = 0.957244 1.53097e-11 Force max component initial, final = 0.805059 1.30928e-11 Final line search alpha, max atom move = 1 1.30928e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.54 | 31.54 | 31.54 | 0.0 | 92.14 Neigh | 0.53999 | 0.53999 | 0.53999 | 0.0 | 1.58 Comm | 0.42949 | 0.42949 | 0.42949 | 0.0 | 1.25 Output | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.00 Modify | 0.0024989 | 0.0024989 | 0.0024989 | 0.0 | 0.01 Other | | 1.718 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 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 : 1333780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333780 -490.48219 -490.48219 156.55109 -390.85768 114.31664 746.19432 -490.48219 0 1333800 -490.48309 -490.48309 2.5979803 -12.307884 -34.568361 54.670186 -490.48309 0 1333900 -490.48323 -490.48323 -1.9157668 -0.23977873 -3.3318864 -2.1756351 -490.48323 0 1334000 -490.48324 -490.48324 -0.9726783 2.1227189 -1.6557483 -3.3850055 -490.48324 0 1334100 -490.48324 -490.48324 0.071010339 -0.055077003 -0.0071864534 0.27529447 -490.48324 0 1334200 -490.48324 -490.48324 0.0013586113 -0.0018856412 0.0028119484 0.0031495267 -490.48324 0 1334300 -490.48324 -490.48324 2.0599754e-05 -1.3535537e-05 0.00024724937 -0.00017191457 -490.48324 0 1334400 -490.48324 -490.48324 1.1199627e-06 8.8819348e-07 -1.1845922e-06 3.656287e-06 -490.48324 0 1334500 -490.48324 -490.48324 9.6916175e-09 8.1062358e-08 -3.1703964e-08 -2.0283542e-08 -490.48324 0 1334531 -490.48324 -490.48324 4.78071e-09 -5.0563984e-09 1.1689681e-08 7.7088477e-09 -490.48324 0 Loop time of 25.3771 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 = -490.482187585 -490.483235536 -490.483235536 Force two-norm initial, final = 0.700728 1.91532e-11 Force max component initial, final = 0.591455 9.26604e-12 Final line search alpha, max atom move = 1 9.26604e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.206 | 23.206 | 23.206 | 0.0 | 91.45 Neigh | 0.50398 | 0.50398 | 0.50398 | 0.0 | 1.99 Comm | 0.53665 | 0.53665 | 0.53665 | 0.0 | 2.11 Output | 0.020781 | 0.020781 | 0.020781 | 0.0 | 0.08 Modify | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 0.01 Other | | 1.108 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334531 -490.44169 -490.44169 94.428476 -231.19097 70.022617 444.45378 -490.44169 0 1334600 -490.44206 -490.44206 4.0522696 2.9684257 1.4317884 7.7565947 -490.44206 0 1334700 -490.44207 -490.44207 2.3792882 4.9391872 -2.2968228 4.4955003 -490.44207 0 1334800 -490.44207 -490.44207 0.00094787887 0.01133425 -0.013863137 0.0053725239 -490.44207 0 1334894 -490.44207 -490.44207 0.014541789 0.013463758 0.015028214 0.015133393 -490.44207 0 Loop time of 12.2345 on 1 procs for 363 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.441691666 -490.44207114 -490.44207114 Force two-norm initial, final = 0.41731 2.00459e-05 Force max component initial, final = 0.352325 1.19961e-05 Final line search alpha, max atom move = 1 1.19961e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.077 | 11.077 | 11.077 | 0.0 | 90.54 Neigh | 0.27663 | 0.27663 | 0.27663 | 0.0 | 2.26 Comm | 0.216 | 0.216 | 0.216 | 0.0 | 1.77 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.01 Other | | 0.6637 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334894 -490.43028 -490.43028 28.127166 -63.860518 19.837743 128.40427 -490.43028 0 1334900 -490.43031 -490.43031 0.8719837 -0.85776154 12.760268 -9.2865555 -490.43031 0 1335000 -490.43032 -490.43032 1.0343641 3.6210614 -0.18625328 -0.33171595 -490.43032 0 1335100 -490.43032 -490.43032 0.1382168 -0.22895273 0.904808 -0.26120488 -490.43032 0 1335200 -490.43032 -490.43032 0.0022570769 0.029877461 -0.027842693 0.0047364636 -490.43032 0 1335300 -490.43032 -490.43032 -0.0029041862 -0.0028643539 -0.0029504482 -0.0028977566 -490.43032 0 1335400 -490.43032 -490.43032 -3.2689274e-06 -2.9397284e-06 -3.5514228e-06 -3.3156309e-06 -490.43032 0 1335500 -490.43032 -490.43032 7.0661437e-08 2.7112272e-07 -3.5505591e-08 -2.3632817e-08 -490.43032 0 1335600 -490.43032 -490.43032 -2.0665957e-09 -1.1737921e-08 -2.5668938e-09 8.105028e-09 -490.43032 0 1335659 -490.43032 -490.43032 -6.0782514e-10 6.6162577e-09 5.4062113e-09 -1.3845944e-08 -490.43032 0 Loop time of 25.3101 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.430277806 -490.430322486 -490.430322486 Force two-norm initial, final = 0.121399 1.84769e-11 Force max component initial, final = 0.101794 1.09765e-11 Final line search alpha, max atom move = 1 1.09765e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.679 | 23.679 | 23.679 | 0.0 | 93.55 Neigh | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.42 Comm | 0.54098 | 0.54098 | 0.54098 | 0.0 | 2.14 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.018127 | 0.018127 | 0.018127 | 0.0 | 0.07 Other | | 0.9648 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 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 : 1335659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335659 -490.44828 -490.44828 -36.981668 104.13859 -26.161986 -188.92161 -490.44828 0 1335700 -490.44836 -490.44836 1.824221 -1.9898506 -19.173031 26.635544 -490.44836 0 1335800 -490.44836 -490.44836 -0.21263084 1.3970386 -3.6105036 1.5755725 -490.44836 0 1335900 -490.44836 -490.44836 -1.0033797 -1.3889312 1.4326341 -3.0538422 -490.44836 0 1336000 -490.44836 -490.44836 -0.19115481 0.33602598 0.26896638 -1.1784568 -490.44836 0 1336100 -490.44836 -490.44836 0.0037727847 -0.032115811 0.036743898 0.0066902678 -490.44836 0 1336167 -490.44836 -490.44836 0.0018489376 0.0038020016 0.0020917465 -0.00034693534 -490.44836 0 Loop time of 17.0137 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.448281455 -490.448364436 -490.448364436 Force two-norm initial, final = 0.180494 3.67519e-06 Force max component initial, final = 0.149773 3.01399e-06 Final line search alpha, max atom move = 1 3.01399e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.32 | 15.32 | 15.32 | 0.0 | 90.04 Neigh | 0.31365 | 0.31365 | 0.31365 | 0.0 | 1.84 Comm | 0.35307 | 0.35307 | 0.35307 | 0.0 | 2.08 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.01 Other | | 1.026 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 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 : 1336167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336167 -490.49513 -490.49513 -99.474156 268.6996 -72.800438 -494.32162 -490.49513 0 1336200 -490.49558 -490.49558 5.0370033 -2.3986658 20.906102 -3.3964266 -490.49558 0 1336300 -490.49561 -490.49561 -5.5774801 -6.827148 -3.4606104 -6.4446818 -490.49561 0 1336400 -490.49561 -490.49561 -1.1587567 -0.79298086 -2.3833574 -0.29993181 -490.49561 0 1336500 -490.49561 -490.49561 0.4330697 0.40740973 0.40120928 0.49059009 -490.49561 0 1336600 -490.49561 -490.49561 -0.0036980136 -0.013761897 0.0075180726 -0.0048502167 -490.49561 0 1336613 -490.49561 -490.49561 -0.0024543129 -0.0034917773 0.0035062639 -0.0073774254 -490.49561 0 Loop time of 15.0977 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.495128365 -490.495612174 -490.495612174 Force two-norm initial, final = 0.467921 7.36955e-06 Force max component initial, final = 0.391878 5.84876e-06 Final line search alpha, max atom move = 1 5.84876e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.53 | 13.53 | 13.53 | 0.0 | 89.62 Neigh | 0.48624 | 0.48624 | 0.48624 | 0.0 | 3.22 Comm | 0.27891 | 0.27891 | 0.27891 | 0.0 | 1.85 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.01 Other | | 0.801 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 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 : 1336613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336613 -490.56927 -490.56927 -158.98546 418.28851 -115.50976 -779.73513 -490.56927 0 1336700 -490.57045 -490.57045 -9.0510932 8.7096042 -8.4869843 -27.3759 -490.57045 0 1336800 -490.57046 -490.57046 -1.0195209 2.3667498 3.090722 -8.5160345 -490.57046 0 1336900 -490.57047 -490.57047 -0.47676039 -1.3193818 -0.0065146242 -0.10438473 -490.57047 0 1337000 -490.57047 -490.57047 -0.090448236 -0.22627196 -0.053598668 0.008525923 -490.57047 0 1337100 -490.57047 -490.57047 0.0021451549 -0.0090626134 -0.011879178 0.027377256 -490.57047 0 1337200 -490.57047 -490.57047 0.0009416273 -0.003083346 -0.001434001 0.0073422289 -490.57047 0 1337300 -490.57047 -490.57047 1.841651e-05 -5.3097534e-05 1.0217009e-05 9.8130055e-05 -490.57047 0 1337400 -490.57047 -490.57047 4.7437096e-08 -9.5349481e-09 9.4785505e-08 5.706073e-08 -490.57047 0 1337500 -490.57047 -490.57047 -1.4510928e-08 -2.8170618e-08 -2.6436799e-08 1.1074634e-08 -490.57047 0 1337544 -490.57047 -490.57047 1.1077981e-08 8.0194599e-09 1.1229803e-08 1.398468e-08 -490.57047 0 Loop time of 31.1897 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 = -490.569274898 -490.570465834 -490.570465834 Force two-norm initial, final = 0.735455 1.76469e-11 Force max component initial, final = 0.618099 1.10864e-11 Final line search alpha, max atom move = 1 1.10864e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.423 | 28.423 | 28.423 | 0.0 | 91.13 Neigh | 0.52799 | 0.52799 | 0.52799 | 0.0 | 1.69 Comm | 0.71377 | 0.71377 | 0.71377 | 0.0 | 2.29 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.00 Modify | 0.042911 | 0.042911 | 0.042911 | 0.0 | 0.14 Other | | 1.482 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337544 -490.668 -490.668 -208.7671 555.70572 -155.04948 -1026.9575 -490.668 0 1337600 -490.67003 -490.67003 33.276478 70.952964 -2.4929822 31.369452 -490.67003 0 1337700 -490.67009 -490.67009 0.71572116 1.3676408 0.054544578 0.72497808 -490.67009 0 1337800 -490.67009 -490.67009 -0.3083198 -2.1401038 0.27332418 0.94182021 -490.67009 0 1337900 -490.67009 -490.67009 -0.040744051 1.631159 -1.6821888 -0.071202289 -490.67009 0 1338000 -490.67009 -490.67009 0.054744901 0.087254892 0.038741174 0.038238638 -490.67009 0 1338100 -490.67009 -490.67009 -0.00058769923 -0.0026222053 -0.00086041163 0.0017195192 -490.67009 0 1338200 -490.67009 -490.67009 -1.9571847e-05 -1.3036695e-05 -1.9560575e-05 -2.611827e-05 -490.67009 0 1338300 -490.67009 -490.67009 -1.5935095e-07 -4.1303996e-07 -2.088659e-07 1.4385301e-07 -490.67009 0 1338400 -490.67009 -490.67009 1.7173631e-08 1.3799004e-08 8.9629787e-09 2.8758911e-08 -490.67009 0 1338479 -490.67009 -490.67009 8.6351136e-10 6.7818019e-09 -3.2506698e-09 -9.4059801e-10 -490.67009 0 Loop time of 31.1856 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 = -490.667998954 -490.670090287 -490.670090287 Force two-norm initial, final = 0.970648 6.81169e-12 Force max component initial, final = 0.813982 5.37363e-12 Final line search alpha, max atom move = 1 5.37363e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.528 | 28.528 | 28.528 | 0.0 | 91.48 Neigh | 0.53871 | 0.53871 | 0.53871 | 0.0 | 1.73 Comm | 0.54157 | 0.54157 | 0.54157 | 0.0 | 1.74 Output | 0.020837 | 0.020837 | 0.020837 | 0.0 | 0.07 Modify | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 0.01 Other | | 1.554 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 1338479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338479 -490.7873 -490.7873 -250.45996 660.33319 -189.98033 -1221.7327 -490.7873 0 1338500 -490.79001 -490.79001 40.748246 31.55113 60.676676 30.016933 -490.79001 0 1338600 -490.79032 -490.79032 -6.0723083 -19.631931 -2.7192158 4.1342223 -490.79032 0 1338700 -490.79033 -490.79033 -1.6967428 -4.8277387 1.584364 -1.8468537 -490.79033 0 1338800 -490.79033 -490.79033 -1.0249728 0.25636628 -1.6905502 -1.6407346 -490.79033 0 1338900 -490.79033 -490.79033 -0.0018131596 -0.002915735 -0.0060850309 0.0035612871 -490.79033 0 1339000 -490.79033 -490.79033 -0.00018448956 0.00049551367 -0.00038458559 -0.00066439677 -490.79033 0 1339100 -490.79033 -490.79033 -6.182729e-05 -0.00010444386 -1.5758073e-05 -6.5279932e-05 -490.79033 0 1339200 -490.79033 -490.79033 -1.4729326e-07 7.1160267e-07 -1.2498613e-06 9.637883e-08 -490.79033 0 1339300 -490.79033 -490.79033 5.3399995e-08 3.5423134e-08 8.6351501e-08 3.842535e-08 -490.79033 0 1339400 -490.79033 -490.79033 1.399353e-08 8.700459e-09 1.342878e-08 1.9851351e-08 -490.79033 0 1339405 -490.79033 -490.79033 -6.9059555e-09 -1.172823e-08 6.0315231e-09 -1.5021159e-08 -490.79033 0 Loop time of 31.1503 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.787301534 -490.790331902 -490.790331902 Force two-norm initial, final = 1.15542 1.67859e-11 Force max component initial, final = 0.968222 1.19056e-11 Final line search alpha, max atom move = 1 1.19056e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.417 | 28.417 | 28.417 | 0.0 | 91.22 Neigh | 0.73038 | 0.73038 | 0.73038 | 0.0 | 2.34 Comm | 0.47456 | 0.47456 | 0.47456 | 0.0 | 1.52 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.022642 | 0.022642 | 0.022642 | 0.0 | 0.07 Other | | 1.505 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 1339405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339405 -490.92139 -490.92139 -284.52764 727.31397 -219.55106 -1361.3458 -490.92139 0 1339500 -490.92518 -490.92518 3.1663166 -19.673117 14.232978 14.939088 -490.92518 0 1339600 -490.92521 -490.92521 -1.7125783 0.25469836 -3.955956 -1.4364771 -490.92521 0 1339700 -490.92521 -490.92521 -0.38425241 0.053569074 -0.076774644 -1.1295517 -490.92521 0 1339800 -490.92521 -490.92521 -0.11929719 -0.040554714 -0.18391948 -0.13341738 -490.92521 0 1339900 -490.92521 -490.92521 0.0023696085 0.0022727949 0.0025484466 0.002287584 -490.92521 0 1340000 -490.92521 -490.92521 -6.3138806e-06 4.3793187e-05 -2.3326222e-05 -3.9408607e-05 -490.92521 0 1340100 -490.92521 -490.92521 -1.9453062e-06 -7.003977e-06 2.5322647e-06 -1.3642064e-06 -490.92521 0 1340190 -490.92521 -490.92521 -2.094671e-08 -9.7807906e-09 3.3344887e-09 -5.6393828e-08 -490.92521 0 Loop time of 26.3468 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 = -490.92138791 -490.925206818 -490.925206818 Force two-norm initial, final = 1.28518 5.02243e-11 Force max component initial, final = 1.07868 4.46903e-11 Final line search alpha, max atom move = 1 4.46903e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.062 | 24.062 | 24.062 | 0.0 | 91.33 Neigh | 0.55705 | 0.55705 | 0.55705 | 0.0 | 2.11 Comm | 0.47795 | 0.47795 | 0.47795 | 0.0 | 1.81 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0019834 | 0.0019834 | 0.0019834 | 0.0 | 0.01 Other | | 1.247 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340190 -491.06264 -491.06264 -294.24185 763.95938 -232.05742 -1414.6275 -491.06264 0 1340200 -491.06595 -491.06595 -81.47322 -386.26154 -158.30611 300.14799 -491.06595 0 1340300 -491.06685 -491.06685 -7.9186062 -0.6331081 -18.100531 -5.0221793 -491.06685 0 1340400 -491.06686 -491.06686 1.0248641 -3.8432237 2.3897498 4.5280661 -491.06686 0 1340500 -491.06686 -491.06686 -1.6870126 -1.7952527 -1.6676736 -1.5981115 -491.06686 0 1340600 -491.06686 -491.06686 -0.30456343 0.075366598 -1.6294043 0.64034741 -491.06686 0 1340700 -491.06686 -491.06686 -0.026706143 -0.038494602 -0.033748464 -0.0078753624 -491.06686 0 1340800 -491.06686 -491.06686 -7.5985994e-06 -0.00021457038 0.00055842033 -0.00036664575 -491.06686 0 1340900 -491.06686 -491.06686 -4.6557426e-08 -3.9691927e-05 1.1794844e-05 2.7757411e-05 -491.06686 0 1341000 -491.06686 -491.06686 -5.5082862e-09 -6.1467862e-09 1.0219985e-09 -1.1400071e-08 -491.06686 0 1341100 -491.06686 -491.06686 5.483406e-09 9.5982113e-09 3.900282e-09 2.9517247e-09 -491.06686 0 1341106 -491.06686 -491.06686 6.7898078e-09 5.1282794e-09 7.7017534e-09 7.5393906e-09 -491.06686 0 Loop time of 30.7129 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 = -491.062639432 -491.066856954 -491.066856954 Force two-norm initial, final = 1.33918 1.07053e-11 Force max component initial, final = 1.12068 6.10105e-12 Final line search alpha, max atom move = 1 6.10105e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.065 | 28.065 | 28.065 | 0.0 | 91.38 Neigh | 0.56108 | 0.56108 | 0.56108 | 0.0 | 1.83 Comm | 0.60616 | 0.60616 | 0.60616 | 0.0 | 1.97 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.022712 | 0.022712 | 0.022712 | 0.0 | 0.07 Other | | 1.458 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341106 -491.20137 -491.20137 -284.97491 753.53093 -237.76356 -1370.6921 -491.20137 0 1341200 -491.20539 -491.20539 -14.987202 -48.957335 -23.782593 27.778323 -491.20539 0 1341300 -491.20543 -491.20543 -2.2832022 -3.5248295 -3.6156927 0.29091549 -491.20543 0 1341400 -491.20543 -491.20543 -0.41790822 -1.3694956 -0.38350791 0.49927883 -491.20543 0 1341500 -491.20543 -491.20543 0.0012668794 -0.046030291 0.0032199441 0.046610985 -491.20543 0 1341600 -491.20543 -491.20543 -5.2171826e-05 4.6480181e-05 -0.00035446109 0.00015146543 -491.20543 0 1341700 -491.20543 -491.20543 -1.3905603e-07 -2.7039809e-06 2.8681662e-06 -5.813534e-07 -491.20543 0 1341761 -491.20543 -491.20543 -1.8378481e-08 -7.4258203e-09 -1.4949608e-08 -3.2760016e-08 -491.20543 0 Loop time of 22.3452 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 = -491.20137298 -491.205430688 -491.205430688 Force two-norm initial, final = 1.30432 1.23256e-10 Force max component initial, final = 1.08566 3.03746e-11 Final line search alpha, max atom move = 1 3.03746e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.27 | 20.27 | 20.27 | 0.0 | 90.71 Neigh | 0.84936 | 0.84936 | 0.84936 | 0.0 | 3.80 Comm | 0.3292 | 0.3292 | 0.3292 | 0.0 | 1.47 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0016038 | 0.0016038 | 0.0016038 | 0.0 | 0.01 Other | | 0.8947 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 73 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 : 1341761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341761 -491.32616 -491.32616 -251.55891 686.01479 -226.2233 -1214.4682 -491.32616 0 1341800 -491.32924 -491.32924 -16.288203 -143.89502 107.96008 -12.929667 -491.32924 0 1341900 -491.32944 -491.32944 -1.4753169 -1.4720755 -0.85536062 -2.0985146 -491.32944 0 1342000 -491.32945 -491.32945 -3.6123362 -4.4802831 -5.0447917 -1.3119338 -491.32945 0 1342100 -491.32945 -491.32945 -0.10608064 0.013940162 -0.10777284 -0.22440924 -491.32945 0 1342200 -491.32945 -491.32945 -0.011712085 -0.010272739 -0.097853571 0.072990056 -491.32945 0 1342273 -491.32945 -491.32945 -0.021915258 -0.059698468 0.0098040867 -0.015851393 -491.32945 0 Loop time of 17.7044 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 = -491.326164545 -491.329446051 -491.329446051 Force two-norm initial, final = 1.16501 5.06617e-05 Force max component initial, final = 0.961748 4.72543e-05 Final line search alpha, max atom move = 1 4.72543e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.649 | 15.649 | 15.649 | 0.0 | 88.39 Neigh | 0.95955 | 0.95955 | 0.95955 | 0.0 | 5.42 Comm | 0.37673 | 0.37673 | 0.37673 | 0.0 | 2.13 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.01 Other | | 0.7178 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 77 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342273 -491.42472 -491.42472 -193.82026 561.86011 -198.38942 -944.93148 -491.42472 0 1342300 -491.42657 -491.42657 7.0761517 7.2141669 18.04377 -4.0294816 -491.42657 0 1342400 -491.42676 -491.42676 -0.38376798 0.023228697 0.17961263 -1.3541453 -491.42676 0 1342500 -491.42677 -491.42677 0.19253606 5.72824 -2.6851616 -2.4654701 -491.42677 0 1342600 -491.42677 -491.42677 -0.26086609 -0.4567693 -0.34129243 0.015463465 -491.42677 0 1342700 -491.42677 -491.42677 -0.00048581263 0.003608203 -0.0061927087 0.0011270678 -491.42677 0 1342800 -491.42677 -491.42677 -2.2870844e-05 -1.5830485e-05 -2.1670032e-05 -3.1112015e-05 -491.42677 0 1342900 -491.42677 -491.42677 -3.7758417e-07 -2.6227822e-07 -3.9620244e-07 -4.7427186e-07 -491.42677 0 1343000 -491.42677 -491.42677 3.4012144e-09 -1.3240268e-09 2.4196169e-09 9.1080531e-09 -491.42677 0 1343100 -491.42677 -491.42677 -3.2279143e-08 -1.8869027e-08 -4.3947113e-08 -3.4021289e-08 -491.42677 0 1343195 -491.42677 -491.42677 -2.2545399e-09 -2.0568434e-09 -7.5220529e-10 -3.9545709e-09 -491.42677 0 Loop time of 30.6106 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 = -491.424716408 -491.426766441 -491.426766441 Force two-norm initial, final = 0.92077 4.24894e-12 Force max component initial, final = 0.748179 3.13156e-12 Final line search alpha, max atom move = 1 3.13156e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.202 | 28.202 | 28.202 | 0.0 | 92.13 Neigh | 0.50137 | 0.50137 | 0.50137 | 0.0 | 1.64 Comm | 0.55242 | 0.55242 | 0.55242 | 0.0 | 1.80 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.018537 | 0.018537 | 0.018537 | 0.0 | 0.06 Other | | 1.336 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1343195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343195 -491.48557 -491.48557 -122.38992 374.62598 -157.02953 -584.76621 -491.48557 0 1343200 -491.48608 -491.48608 -98.364214 -6.8020458 -229.16158 -59.129016 -491.48608 0 1343300 -491.48637 -491.48637 16.624149 28.492681 11.905155 9.4746129 -491.48637 0 1343400 -491.48638 -491.48638 1.0532392 -1.093989 3.3575533 0.8961532 -491.48638 0 1343500 -491.48638 -491.48638 -0.089847828 -0.70966935 -0.23404633 0.67417219 -491.48638 0 1343600 -491.48638 -491.48638 0.007554401 0.030711878 -0.01972734 0.011678666 -491.48638 0 1343700 -491.48638 -491.48638 -0.00017652143 0.00091481506 0.0012902732 -0.0027346525 -491.48638 0 1343800 -491.48638 -491.48638 0.00026015185 -0.00022306496 0.0005320532 0.0004714673 -491.48638 0 1343900 -491.48638 -491.48638 7.3272159e-08 2.9238839e-08 4.8778948e-07 -2.9721185e-07 -491.48638 0 1344000 -491.48638 -491.48638 -6.7796144e-09 -2.4407254e-08 -7.5111697e-10 4.8195272e-09 -491.48638 0 1344087 -491.48638 -491.48638 3.1514256e-09 2.6370718e-09 9.6884358e-09 -2.8712308e-09 -491.48638 0 Loop time of 29.7781 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.485566512 -491.486377015 -491.486377015 Force two-norm initial, final = 0.586005 1.13272e-11 Force max component initial, final = 0.462952 7.67034e-12 Final line search alpha, max atom move = 1 7.67034e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.03 | 27.03 | 27.03 | 0.0 | 90.77 Neigh | 0.60473 | 0.60473 | 0.60473 | 0.0 | 2.03 Comm | 0.57166 | 0.57166 | 0.57166 | 0.0 | 1.92 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.08 Other | | 1.548 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344087 -491.50045 -491.50045 -25.983614 155.60617 -98.277989 -135.27902 -491.50045 0 1344100 -491.50052 -491.50052 -23.391957 -20.491293 -8.3243216 -41.360256 -491.50052 0 1344200 -491.50054 -491.50054 1.4388782 -0.6353257 -4.7194386 9.671399 -491.50054 0 1344300 -491.50054 -491.50054 -3.5056643 -3.1637298 -6.3519496 -1.0013136 -491.50054 0 1344400 -491.50054 -491.50054 -0.28129876 -1.0458979 -0.23903821 0.44103986 -491.50054 0 1344500 -491.50054 -491.50054 -0.010515119 0.047159862 -0.10707551 0.028370288 -491.50054 0 1344600 -491.50054 -491.50054 0.0015885716 0.0020285258 9.1181756e-05 0.0026460071 -491.50054 0 1344700 -491.50054 -491.50054 6.9430112e-06 1.7122971e-06 2.1073365e-05 -1.9566286e-06 -491.50054 0 1344704 -491.50054 -491.50054 -9.9597081e-06 -9.2236987e-06 -9.8631495e-06 -1.0792276e-05 -491.50054 0 Loop time of 20.6794 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.500453671 -491.500540252 -491.500540252 Force two-norm initial, final = 0.188134 1.56418e-08 Force max component initial, final = 0.123182 8.54366e-09 Final line search alpha, max atom move = 1 8.54366e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.632 | 18.632 | 18.632 | 0.0 | 90.10 Neigh | 0.62915 | 0.62915 | 0.62915 | 0.0 | 3.04 Comm | 0.32225 | 0.32225 | 0.32225 | 0.0 | 1.56 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.11 Other | | 1.074 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9023 ave 9023 max 9023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1344704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344704 -491.46642 -491.46642 65.685745 -91.761353 -37.156463 325.97505 -491.46642 0 1344800 -491.4667 -491.4667 0.59781808 -1.6461302 -1.245676 4.6852604 -491.4667 0 1344900 -491.4667 -491.4667 1.534219 0.098274299 1.7347837 2.7695989 -491.4667 0 1345000 -491.4667 -491.4667 -1.5447127 0.062207579 -2.2573645 -2.4389811 -491.4667 0 1345100 -491.4667 -491.4667 -1.3320214 -1.8384224 -0.25407015 -1.9035717 -491.4667 0 1345200 -491.4667 -491.4667 -0.017320355 -0.026720578 -0.021052068 -0.0041884178 -491.4667 0 1345300 -491.4667 -491.4667 -3.0330095e-05 4.1380494e-05 -0.00017652531 4.4154534e-05 -491.4667 0 1345400 -491.4667 -491.4667 -1.2501161e-07 7.4980348e-08 -9.3410723e-07 4.8409205e-07 -491.4667 0 1345452 -491.4667 -491.4667 -2.1773245e-08 8.3031501e-09 -6.8023245e-08 -5.5996412e-09 -491.4667 0 Loop time of 24.8999 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.466423905 -491.466701096 -491.466701096 Force two-norm initial, final = 0.286777 1.20243e-10 Force max component initial, final = 0.258047 5.38504e-11 Final line search alpha, max atom move = 1 5.38504e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.811 | 22.811 | 22.811 | 0.0 | 91.61 Neigh | 0.39654 | 0.39654 | 0.39654 | 0.0 | 1.59 Comm | 0.47721 | 0.47721 | 0.47721 | 0.0 | 1.92 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0019128 | 0.0019128 | 0.0019128 | 0.0 | 0.01 Other | | 1.213 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345452 -491.38666 -491.38666 167.30489 -318.34053 27.698631 792.55657 -491.38666 0 1345500 -491.38796 -491.38796 -5.8996244 22.089512 -37.840639 -1.9477456 -491.38796 0 1345600 -491.38803 -491.38803 -6.0797993 -21.754351 -0.57673885 4.0916915 -491.38803 0 1345700 -491.38804 -491.38804 2.0714801 6.5377637 -2.2069495 1.8836261 -491.38804 0 1345800 -491.38804 -491.38804 -0.47339415 -0.16658319 -0.22902755 -1.0245717 -491.38804 0 1345900 -491.38804 -491.38804 0.0076135956 0.0081565013 0.0082053556 0.0064789299 -491.38804 0 1346000 -491.38804 -491.38804 1.141105e-05 1.2206582e-05 1.199287e-05 1.00337e-05 -491.38804 0 1346050 -491.38804 -491.38804 5.8126891e-07 6.3271243e-07 8.0393037e-07 3.0716395e-07 -491.38804 0 Loop time of 20.4341 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 = -491.386660594 -491.38803565 -491.38803565 Force two-norm initial, final = 0.710117 3.12381e-09 Force max component initial, final = 0.627425 8.02916e-10 Final line search alpha, max atom move = 1 8.02916e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.252 | 18.252 | 18.252 | 0.0 | 89.32 Neigh | 0.88232 | 0.88232 | 0.88232 | 0.0 | 4.32 Comm | 0.26742 | 0.26742 | 0.26742 | 0.0 | 1.31 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.021859 | 0.021859 | 0.021859 | 0.0 | 0.11 Other | | 1.01 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346050 -491.26984 -491.26984 242.93315 -524.89601 81.577016 1172.1184 -491.26984 0 1346100 -491.27266 -491.27266 -17.351642 -17.827385 -19.672613 -14.554927 -491.27266 0 1346200 -491.27275 -491.27275 1.6492649 2.6362319 2.71351 -0.40194729 -491.27275 0 1346300 -491.27275 -491.27275 0.16533281 -1.6241076 1.9257377 0.19436837 -491.27275 0 1346400 -491.27275 -491.27275 -0.70202045 -0.85655913 -1.3466712 0.097168989 -491.27275 0 1346500 -491.27275 -491.27275 -0.10677573 0.59444011 -0.4173566 -0.49741069 -491.27275 0 1346600 -491.27275 -491.27275 -0.0223583 0.075297428 -0.041587378 -0.10078495 -491.27275 0 1346700 -491.27275 -491.27275 -0.0010221981 -0.0048931689 -0.0039356807 0.0057622553 -491.27275 0 1346800 -491.27275 -491.27275 2.8669555e-05 0.00029798499 -0.00021421302 2.2367037e-06 -491.27275 0 1346845 -491.27275 -491.27275 -3.8786722e-07 -4.084751e-07 -7.3139702e-07 -2.3729558e-08 -491.27275 0 Loop time of 26.7519 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.269836403 -491.272754505 -491.272754505 Force two-norm initial, final = 1.06696 7.03465e-10 Force max component initial, final = 0.927995 5.79101e-10 Final line search alpha, max atom move = 1 5.79101e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.355 | 24.355 | 24.355 | 0.0 | 91.04 Neigh | 0.62981 | 0.62981 | 0.62981 | 0.0 | 2.35 Comm | 0.35163 | 0.35163 | 0.35163 | 0.0 | 1.31 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.022372 | 0.022372 | 0.022372 | 0.0 | 0.08 Other | | 1.392 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346845 -491.12779 -491.12779 297.94773 -672.7644 117.34098 1449.2666 -491.12779 0 1346900 -491.13196 -491.13196 -87.250341 -119.85474 -156.12914 14.232859 -491.13196 0 1347000 -491.13212 -491.13212 8.3303231 6.4403789 4.0155872 14.535003 -491.13212 0 1347100 -491.13212 -491.13212 -0.31416656 -0.31485328 0.56200326 -1.1896497 -491.13212 0 1347200 -491.13212 -491.13212 -2.0985294 -5.2725019 -1.9732878 0.9502016 -491.13212 0 1347300 -491.13212 -491.13212 -0.0089551382 0.0079976058 -0.06151323 0.02665021 -491.13212 0 1347331 -491.13212 -491.13212 0.013670434 0.055545505 0.062241599 -0.076775802 -491.13212 0 Loop time of 17.7403 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 = -491.127794379 -491.13212333 -491.13212333 Force two-norm initial, final = 1.32685 9.08139e-05 Force max component initial, final = 1.14759 6.07837e-05 Final line search alpha, max atom move = 1 6.07837e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.807 | 14.807 | 14.807 | 0.0 | 83.46 Neigh | 1.759 | 1.759 | 1.759 | 0.0 | 9.92 Comm | 0.4004 | 0.4004 | 0.4004 | 0.0 | 2.26 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.01 Other | | 0.7726 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347331 -490.97311 -490.97311 329.87405 -762.95622 144.89077 1607.6876 -490.97311 0 1347400 -490.97815 -490.97815 24.446161 25.081665 27.404983 20.851835 -490.97815 0 1347500 -490.97828 -490.97828 1.6001585 -3.5566469 1.0616487 7.2954737 -490.97828 0 1347600 -490.97828 -490.97828 0.35103334 0.3091844 0.37900965 0.36490597 -490.97828 0 1347700 -490.97828 -490.97828 0.032905889 0.035885112 0.032818794 0.03001376 -490.97828 0 1347734 -490.97828 -490.97828 0.012212561 -0.013266813 0.0065882556 0.04331624 -490.97828 0 Loop time of 14.1761 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.973113681 -490.978284896 -490.978284896 Force two-norm initial, final = 1.47725 3.71457e-05 Force max component initial, final = 1.27326 3.42998e-05 Final line search alpha, max atom move = 1 3.42998e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.14 | 12.14 | 12.14 | 0.0 | 85.64 Neigh | 1.0417 | 1.0417 | 1.0417 | 0.0 | 7.35 Comm | 0.24384 | 0.24384 | 0.24384 | 0.0 | 1.72 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.01 Other | | 0.7491 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347734 -491.06619 -491.06619 -184.39139 14.901437 324.90975 -892.98536 -491.06619 0 1347800 -491.06778 -491.06778 5.5698828 8.8962115 1.5723536 6.2410833 -491.06778 0 1347900 -491.06785 -491.06785 0.71879096 1.7262427 0.42162019 0.0085100193 -491.06785 0 1348000 -491.06785 -491.06785 -2.2342985 -0.32109584 -2.0755126 -4.3062869 -491.06785 0 1348100 -491.06785 -491.06785 -0.041101958 0.10783161 -0.30817161 0.077034128 -491.06785 0 1348200 -491.06785 -491.06785 -0.0014307449 0.03612709 -0.0049070593 -0.035512266 -491.06785 0 1348300 -491.06785 -491.06785 -0.00013565155 -0.0025335615 -0.0024853251 0.0046119319 -491.06785 0 1348400 -491.06785 -491.06785 -2.3531125e-05 0.00032141144 -0.00022110427 -0.00017090055 -491.06785 0 1348500 -491.06785 -491.06785 9.2963423e-07 1.9189423e-06 1.1526646e-07 7.5469391e-07 -491.06785 0 1348557 -491.06785 -491.06785 2.8446016e-07 4.4625128e-07 1.9830237e-07 2.0882683e-07 -491.06785 0 Loop time of 27.6778 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 = -491.066193129 -491.067850054 -491.067850054 Force two-norm initial, final = 0.788939 4.23295e-10 Force max component initial, final = 0.707375 3.53456e-10 Final line search alpha, max atom move = 1 3.53456e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.118 | 25.118 | 25.118 | 0.0 | 90.75 Neigh | 0.6088 | 0.6088 | 0.6088 | 0.0 | 2.20 Comm | 0.55639 | 0.55639 | 0.55639 | 0.0 | 2.01 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0020509 | 0.0020509 | 0.0020509 | 0.0 | 0.01 Other | | 1.392 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 1348557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348557 -490.91704 -490.91704 315.94881 -805.43675 219.75088 1533.5323 -490.91704 0 1348600 -490.9215 -490.9215 25.263943 28.840141 38.862015 8.0896723 -490.9215 0 1348700 -490.92171 -490.92171 -5.8809851 0.83809664 -9.0775976 -9.4034544 -490.92171 0 1348800 -490.92171 -490.92171 -0.91163281 -1.1725743 -0.49849613 -1.063828 -490.92171 0 1348900 -490.92171 -490.92171 -0.21490488 0.35425331 -0.47537314 -0.52359481 -490.92171 0 1349000 -490.92171 -490.92171 0.0051092781 -0.087241975 -0.0044849004 0.10705471 -490.92171 0 1349100 -490.92171 -490.92171 -0.002579221 0.029243138 -0.020627529 -0.016353273 -490.92171 0 1349200 -490.92171 -490.92171 -1.82523e-05 -0.00016204191 -5.3402389e-05 0.0001606874 -490.92171 0 1349300 -490.92171 -490.92171 3.7583902e-06 5.3046118e-06 5.299215e-06 6.7134367e-07 -490.92171 0 1349400 -490.92171 -490.92171 -1.0918031e-09 1.0361929e-08 -5.1375691e-09 -8.4997691e-09 -490.92171 0 1349480 -490.92171 -490.92171 3.2943516e-09 1.85364e-09 -1.4853684e-08 2.2883098e-08 -490.92171 0 Loop time of 31.2032 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.917040402 -490.921711707 -490.921711707 Force two-norm initial, final = 1.44132 2.27383e-11 Force max component initial, final = 1.21463 1.81217e-11 Final line search alpha, max atom move = 1 1.81217e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.422 | 28.422 | 28.422 | 0.0 | 91.09 Neigh | 0.79345 | 0.79345 | 0.79345 | 0.0 | 2.54 Comm | 0.47961 | 0.47961 | 0.47961 | 0.0 | 1.54 Output | 0.020985 | 0.020985 | 0.020985 | 0.0 | 0.07 Modify | 0.0022869 | 0.0022869 | 0.0022869 | 0.0 | 0.01 Other | | 1.485 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349480 -490.77657 -490.77657 305.56403 -782.65934 207.07343 1492.278 -490.77657 0 1349500 -490.78028 -490.78028 -59.771598 -79.440529 67.368823 -167.24309 -490.78028 0 1349600 -490.78088 -490.78088 13.716983 -14.85898 29.62612 26.383808 -490.78088 0 1349700 -490.78089 -490.78089 1.8281114 3.9643621 0.094377383 1.4255946 -490.78089 0 1349800 -490.78089 -490.78089 -0.053434459 -0.032135413 -0.044105533 -0.084062432 -490.78089 0 1349900 -490.78089 -490.78089 -0.014082234 -0.017406782 -0.0087167858 -0.016123136 -490.78089 0 1350000 -490.78089 -490.78089 -1.9066098e-05 6.2048769e-05 2.0936718e-05 -0.00014018378 -490.78089 0 1350100 -490.78089 -490.78089 -6.4790891e-07 3.366023e-06 -1.7611168e-06 -3.5486329e-06 -490.78089 0 1350103 -490.78089 -490.78089 5.7755663e-07 -1.2531934e-06 5.1897328e-06 -2.2038695e-06 -490.78089 0 Loop time of 21.1714 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 = -490.776570634 -490.78088945 -490.78088945 Force two-norm initial, final = 1.4009 5.11587e-09 Force max component initial, final = 1.18219 4.11165e-09 Final line search alpha, max atom move = 1 4.11165e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.114 | 19.114 | 19.114 | 0.0 | 90.28 Neigh | 0.62045 | 0.62045 | 0.62045 | 0.0 | 2.93 Comm | 0.43844 | 0.43844 | 0.43844 | 0.0 | 2.07 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.01 Other | | 0.9965 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350103 -490.65011 -490.65011 277.11351 -712.32225 187.52018 1356.1426 -490.65011 0 1350200 -490.65361 -490.65361 -24.725569 -13.579257 -44.813656 -15.783795 -490.65361 0 1350300 -490.65362 -490.65362 5.4654677 -0.62017307 9.2893636 7.7272126 -490.65362 0 1350400 -490.65363 -490.65363 0.51790949 -0.85380273 1.7801369 0.62739432 -490.65363 0 1350483 -490.65363 -490.65363 -0.083897206 0.090903943 -0.12820701 -0.21438855 -490.65363 0 Loop time of 13.3558 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.650110247 -490.653625381 -490.653625381 Force two-norm initial, final = 1.27313 0.000216188 Force max component initial, final = 1.07456 0.000169853 Final line search alpha, max atom move = 1 0.000169853 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.72 | 11.72 | 11.72 | 0.0 | 87.75 Neigh | 0.72103 | 0.72103 | 0.72103 | 0.0 | 5.40 Comm | 0.19114 | 0.19114 | 0.19114 | 0.0 | 1.43 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.01 Other | | 0.7228 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 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 : 1350483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350483 -490.54368 -490.54368 240.26827 -597.01853 158.93154 1158.8918 -490.54368 0 1350500 -490.54582 -490.54582 -134.31931 -372.45938 -34.319334 3.8207811 -490.54582 0 1350600 -490.54618 -490.54618 -5.565414 -5.0791464 -1.1879744 -10.429121 -490.54618 0 1350700 -490.54619 -490.54619 -6.5881243 -9.1175947 -1.0793886 -9.5673895 -490.54619 0 1350800 -490.54619 -490.54619 -2.6806632 -5.1412482 0.1874409 -3.0881824 -490.54619 0 1350900 -490.5462 -490.5462 1.8100252 0.29155736 2.2819993 2.8565189 -490.5462 0 1351000 -490.5462 -490.5462 -0.020884772 0.52599933 -0.6891668 0.10051316 -490.5462 0 1351100 -490.5462 -490.5462 -0.0065240282 -0.0039435147 0.0029831179 -0.018611688 -490.5462 0 1351118 -490.5462 -490.5462 -0.0077821873 0.0041657535 0.0055808591 -0.033093175 -490.5462 0 Loop time of 21.989 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.543684972 -490.546198429 -490.546198429 Force two-norm initial, final = 1.08295 4.14969e-05 Force max component initial, final = 0.918433 2.62242e-05 Final line search alpha, max atom move = 1 2.62242e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.586 | 19.586 | 19.586 | 0.0 | 89.07 Neigh | 0.98868 | 0.98868 | 0.98868 | 0.0 | 4.50 Comm | 0.34617 | 0.34617 | 0.34617 | 0.0 | 1.57 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.01 Other | | 1.066 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351118 -490.4616 -490.4616 184.64212 -462.60333 122.01673 894.51296 -490.4616 0 1351200 -490.46309 -490.46309 8.0729776 -6.0098014 9.4977778 20.730956 -490.46309 0 1351300 -490.4631 -490.4631 3.1640494 2.0362873 8.6099842 -1.1541233 -490.4631 0 1351400 -490.4631 -490.4631 -0.036259707 0.19588617 -0.56548663 0.26082134 -490.4631 0 1351500 -490.4631 -490.4631 5.6959655e-05 -0.00073824319 -0.00088275589 0.0017918781 -490.4631 0 1351584 -490.4631 -490.4631 -3.4841236e-06 -7.3575187e-05 9.6943138e-05 -3.3820322e-05 -490.4631 0 Loop time of 15.9456 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.461603783 -490.463104156 -490.463104156 Force two-norm initial, final = 0.836647 1.00633e-07 Force max component initial, final = 0.709024 7.68453e-08 Final line search alpha, max atom move = 1 7.68453e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.265 | 14.265 | 14.265 | 0.0 | 89.46 Neigh | 0.67548 | 0.67548 | 0.67548 | 0.0 | 4.24 Comm | 0.33925 | 0.33925 | 0.33925 | 0.0 | 2.13 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.01 Other | | 0.6642 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71110 ave 71110 max 71110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71110 Ave neighs/atom = 613.017 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 : 1351584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351584 -490.4067 -490.4067 129.2876 -305.435 85.549446 607.74835 -490.4067 0 1351600 -490.40728 -490.40728 24.686427 -21.596499 103.24115 -7.5853727 -490.40728 0 1351700 -490.40739 -490.40739 1.827629 5.4096314 3.3458633 -3.2726077 -490.40739 0 1351800 -490.40739 -490.40739 0.053747215 -0.86715963 0.61173909 0.41666219 -490.40739 0 1351900 -490.40739 -490.40739 0.027388012 0.023710929 0.04460649 0.013846616 -490.40739 0 1352000 -490.40739 -490.40739 3.411823e-05 0.00094318695 -0.0010728331 0.0002320008 -490.40739 0 1352075 -490.40739 -490.40739 -1.7317038e-06 -3.5994778e-05 -5.7997473e-06 3.6599414e-05 -490.40739 0 Loop time of 16.7475 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 = -490.406704192 -490.407391393 -490.407391393 Force two-norm initial, final = 0.565307 4.17735e-08 Force max component initial, final = 0.481785 2.90125e-08 Final line search alpha, max atom move = 1 2.90125e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.394 | 15.394 | 15.394 | 0.0 | 91.92 Neigh | 0.38708 | 0.38708 | 0.38708 | 0.0 | 2.31 Comm | 0.36263 | 0.36263 | 0.36263 | 0.0 | 2.17 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.01 Other | | 0.6024 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71110 ave 71110 max 71110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71110 Ave neighs/atom = 613.017 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352075 -490.38072 -490.38072 59.674771 -146.40763 38.971875 286.46007 -490.38072 0 1352100 -490.38087 -490.38087 -6.79866 -9.7799482 -37.606842 26.990811 -490.38087 0 1352200 -490.38088 -490.38088 -0.22051449 -1.1213321 -0.33138038 0.791169 -490.38088 0 1352300 -490.38089 -490.38089 -0.42585015 -1.2423514 0.17679731 -0.21199636 -490.38089 0 1352400 -490.38089 -490.38089 -0.033132223 -0.10606072 -0.030410649 0.037074705 -490.38089 0 1352500 -490.38089 -490.38089 0.0082024037 -0.07145009 -0.0025469197 0.098604221 -490.38089 0 1352600 -490.38089 -490.38089 0.0025984442 -0.00093368061 0.0032695843 0.0054594289 -490.38089 0 1352672 -490.38089 -490.38089 1.80358e-05 4.4503844e-05 -0.0001036312 0.00011323476 -490.38089 0 Loop time of 20.0322 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.380719078 -490.38088515 -490.38088515 Force two-norm initial, final = 0.268052 1.51863e-07 Force max component initial, final = 0.227108 8.97715e-08 Final line search alpha, max atom move = 1 8.97715e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.205 | 18.205 | 18.205 | 0.0 | 90.88 Neigh | 0.39852 | 0.39852 | 0.39852 | 0.0 | 1.99 Comm | 0.35427 | 0.35427 | 0.35427 | 0.0 | 1.77 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.01 Other | | 1.072 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 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 : 1352672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352672 -490.38438 -490.38438 -3.4546815 23.208107 -1.528246 -32.043905 -490.38438 0 1352700 -490.3844 -490.3844 -4.3302593 8.7626551 -8.4907034 -13.26273 -490.3844 0 1352800 -490.3844 -490.3844 1.3563326 0.40697141 0.057355893 3.6046705 -490.3844 0 1352900 -490.3844 -490.3844 0.82704141 -0.43205372 2.1289652 0.78421279 -490.3844 0 1353000 -490.3844 -490.3844 0.080336021 -0.096439753 0.41193115 -0.074483337 -490.3844 0 1353100 -490.3844 -490.3844 -0.056916853 -0.076303327 -0.050036446 -0.044410787 -490.3844 0 1353200 -490.3844 -490.3844 -0.00010590618 -0.00010866515 -7.2041371e-05 -0.00013701203 -490.3844 0 1353300 -490.3844 -490.3844 -2.6140742e-06 -2.2488348e-06 -3.833013e-06 -1.7603747e-06 -490.3844 0 1353400 -490.3844 -490.3844 -5.4595373e-08 -1.1603333e-07 -2.4455528e-07 1.9680248e-07 -490.3844 0 1353477 -490.3844 -490.3844 -5.476067e-08 -4.5751827e-08 -2.2193235e-08 -9.6336947e-08 -490.3844 0 Loop time of 26.8475 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.384384864 -490.384402133 -490.384402133 Force two-norm initial, final = 0.0400637 8.66476e-11 Force max component initial, final = 0.0254057 7.63802e-11 Final line search alpha, max atom move = 1 7.63802e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.06 | 25.06 | 25.06 | 0.0 | 93.34 Neigh | 0.01149 | 0.01149 | 0.01149 | 0.0 | 0.04 Comm | 0.63171 | 0.63171 | 0.63171 | 0.0 | 2.35 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.0019112 | 0.0019112 | 0.0019112 | 0.0 | 0.01 Other | | 1.142 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353477 -490.41756 -490.41756 -70.411169 187.1338 -46.088061 -352.27925 -490.41756 0 1353500 -490.41779 -490.41779 -25.913776 -26.459569 -37.020952 -14.260807 -490.41779 0 1353600 -490.41781 -490.41781 2.9853256 3.8369512 1.9119268 3.2070989 -490.41781 0 1353700 -490.41781 -490.41781 -0.33797853 -0.85810034 -0.15741951 0.0015842494 -490.41781 0 1353800 -490.41782 -490.41782 0.028191317 0.030551112 0.027018151 0.027004689 -490.41782 0 1353803 -490.41782 -490.41782 0.057902142 0.095666685 0.032321314 0.045718427 -490.41782 0 Loop time of 11.1666 on 1 procs for 326 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.417564793 -490.417815014 -490.417815014 Force two-norm initial, final = 0.331728 8.83691e-05 Force max component initial, final = 0.2793 7.58403e-05 Final line search alpha, max atom move = 1 7.58403e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.222 | 10.222 | 10.222 | 0.0 | 91.54 Neigh | 0.29043 | 0.29043 | 0.29043 | 0.0 | 2.60 Comm | 0.23384 | 0.23384 | 0.23384 | 0.0 | 2.09 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.01 Other | | 0.4192 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 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 : 1353803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353803 -490.47928 -490.47928 -133.74862 341.01648 -86.469844 -655.7925 -490.47928 0 1353900 -490.4801 -490.4801 18.899589 -6.0943062 37.710201 25.082873 -490.4801 0 1354000 -490.48011 -490.48011 0.57880226 -0.9537839 2.417848 0.2723427 -490.48011 0 1354100 -490.48011 -490.48011 -0.017179717 0.029707254 -0.051880087 -0.029366319 -490.48011 0 1354200 -490.48011 -490.48011 -0.00045929603 0.0007875044 0.00086345818 -0.0030288507 -490.48011 0 1354300 -490.48011 -490.48011 -4.9471398e-07 -2.457408e-06 -3.24891e-06 4.222176e-06 -490.48011 0 1354372 -490.48011 -490.48011 -2.6542873e-08 -5.8914733e-08 -1.0945346e-08 -9.7685393e-09 -490.48011 0 Loop time of 19.7986 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.479277335 -490.480109136 -490.480109136 Force two-norm initial, final = 0.613699 6.191e-11 Force max component initial, final = 0.519911 4.66984e-11 Final line search alpha, max atom move = 1 4.66984e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.994 | 17.994 | 17.994 | 0.0 | 90.88 Neigh | 0.59372 | 0.59372 | 0.59372 | 0.0 | 3.00 Comm | 0.38377 | 0.38377 | 0.38377 | 0.0 | 1.94 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.01 Other | | 0.8259 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354372 -490.56747 -490.56747 -189.42116 483.37029 -124.71369 -926.9201 -490.56747 0 1354400 -490.56899 -490.56899 95.753309 120.036 71.828829 95.395095 -490.56899 0 1354500 -490.56915 -490.56915 0.68554159 2.8348069 0.84938466 -1.6275667 -490.56915 0 1354600 -490.56915 -490.56915 1.5743443 1.4381912 -1.2572447 4.5420865 -490.56915 0 1354700 -490.56915 -490.56915 -0.94684276 -1.1118723 -0.62313306 -1.1055229 -490.56915 0 1354800 -490.56915 -490.56915 0.12553511 0.14125551 0.10106506 0.13428477 -490.56915 0 1354900 -490.56915 -490.56915 2.6778536e-05 0.00035191048 -0.00038890204 0.00011732717 -490.56915 0 1355000 -490.56915 -490.56915 -1.5047932e-05 3.7111429e-05 -8.4082486e-05 1.8272607e-06 -490.56915 0 1355047 -490.56915 -490.56915 -8.179847e-06 -4.7900338e-06 -1.110606e-05 -8.6434474e-06 -490.56915 0 Loop time of 23.0523 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.567469626 -490.569146506 -490.569146506 Force two-norm initial, final = 0.868027 1.20502e-08 Force max component initial, final = 0.734791 8.80349e-09 Final line search alpha, max atom move = 1 8.80349e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.733 | 20.733 | 20.733 | 0.0 | 89.94 Neigh | 0.66827 | 0.66827 | 0.66827 | 0.0 | 2.90 Comm | 0.43682 | 0.43682 | 0.43682 | 0.0 | 1.89 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.01 Other | | 1.213 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355047 -490.67894 -490.67894 -236.93224 604.79795 -159.24953 -1156.3451 -490.67894 0 1355100 -490.68147 -490.68147 18.747006 17.543821 61.192883 -22.495685 -490.68147 0 1355200 -490.6816 -490.6816 4.2218274 7.1656531 3.1528836 2.3469456 -490.6816 0 1355300 -490.6816 -490.6816 1.1456723 0.70066175 -0.080995734 2.8173509 -490.6816 0 1355400 -490.6816 -490.6816 -0.082902004 -0.67843287 0.903266 -0.47353914 -490.6816 0 1355500 -490.6816 -490.6816 0.070652522 0.066305808 0.023764595 0.12188716 -490.6816 0 1355600 -490.6816 -490.6816 0.012800675 0.034275016 0.021406365 -0.017279355 -490.6816 0 1355700 -490.6816 -490.6816 0.00014274188 -4.2156635e-05 0.00046467992 5.7023683e-06 -490.6816 0 1355800 -490.6816 -490.6816 5.140885e-05 8.8298854e-05 8.7707562e-05 -2.1779865e-05 -490.6816 0 1355900 -490.6816 -490.6816 -6.4518864e-09 -1.9851708e-08 -1.2641238e-08 1.3137287e-08 -490.6816 0 1355962 -490.6816 -490.6816 1.3266874e-08 1.3252813e-08 8.3180543e-09 1.8229755e-08 -490.6816 0 Loop time of 31.6608 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.678941222 -490.681600286 -490.681600286 Force two-norm initial, final = 1.08401 2.15399e-11 Force max component initial, final = 0.91654 1.44507e-11 Final line search alpha, max atom move = 1 1.44507e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.232 | 28.232 | 28.232 | 0.0 | 89.17 Neigh | 1.2671 | 1.2671 | 1.2671 | 0.0 | 4.00 Comm | 0.69213 | 0.69213 | 0.69213 | 0.0 | 2.19 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.0021472 | 0.0021472 | 0.0021472 | 0.0 | 0.01 Other | | 1.467 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355962 -490.80899 -490.80899 -274.65216 691.62581 -185.39522 -1330.1871 -490.80899 0 1356000 -490.81233 -490.81233 62.688169 -106.2478 94.687141 199.62516 -490.81233 0 1356100 -490.81258 -490.81258 -12.855845 -22.34996 -22.918188 6.7006139 -490.81258 0 1356200 -490.81258 -490.81258 1.1813242 1.3336239 1.2757844 0.93456415 -490.81258 0 1356300 -490.81258 -490.81258 -0.021261709 -0.00044253887 -0.057439645 -0.005902944 -490.81258 0 1356400 -490.81258 -490.81258 0.0013515281 0.001194639 0.001532558 0.0013273872 -490.81258 0 1356500 -490.81258 -490.81258 -7.9471668e-08 -2.7050746e-06 5.1260302e-06 -2.6593706e-06 -490.81258 0 1356600 -490.81258 -490.81258 -1.1785838e-07 -1.1943063e-07 -9.0257286e-08 -1.4388724e-07 -490.81258 0 1356653 -490.81258 -490.81258 1.6070092e-08 1.0529303e-09 2.4652721e-08 2.2504624e-08 -490.81258 0 Loop time of 24.5188 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.808986056 -490.812582502 -490.812582502 Force two-norm initial, final = 1.24606 2.70462e-11 Force max component initial, final = 1.05415 1.95354e-11 Final line search alpha, max atom move = 1 1.95354e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.679 | 21.679 | 21.679 | 0.0 | 88.42 Neigh | 1.2909 | 1.2909 | 1.2909 | 0.0 | 5.26 Comm | 0.50867 | 0.50867 | 0.50867 | 0.0 | 2.07 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.09 Other | | 1.018 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356653 -490.95112 -490.95112 -299.24735 741.05029 -201.37996 -1437.4124 -490.95112 0 1356700 -490.95523 -490.95523 9.6136115 -7.6831953 27.560533 8.963497 -490.95523 0 1356800 -490.95539 -490.95539 -2.657033 -2.4907523 -2.9991585 -2.4811883 -490.95539 0 1356900 -490.9554 -490.9554 -0.83765131 0.72160004 -1.9163594 -1.3181946 -490.9554 0 1357000 -490.9554 -490.9554 -0.55665453 -0.084823321 -0.42472549 -1.1604148 -490.9554 0 1357100 -490.9554 -490.9554 -0.18790597 -0.13599007 -0.17418448 -0.25354336 -490.9554 0 1357152 -490.9554 -490.9554 -0.0038263149 -0.0129933 -0.012201866 0.013716221 -490.9554 0 Loop time of 17.5191 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.951122438 -490.955395684 -490.955395684 Force two-norm initial, final = 1.34453 3.36094e-05 Force max component initial, final = 1.13891 1.08694e-05 Final line search alpha, max atom move = 1 1.08694e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.682 | 15.682 | 15.682 | 0.0 | 89.51 Neigh | 0.7328 | 0.7328 | 0.7328 | 0.0 | 4.18 Comm | 0.32717 | 0.32717 | 0.32717 | 0.0 | 1.87 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.021497 | 0.021497 | 0.021497 | 0.0 | 0.12 Other | | 0.7553 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357152 -491.09688 -491.09688 -300.41779 759.71518 -210.84649 -1450.1221 -491.09688 0 1357200 -491.10109 -491.10109 -64.991428 -11.181522 -123.6574 -60.13536 -491.10109 0 1357300 -491.10134 -491.10134 29.287224 26.146473 34.215637 27.499561 -491.10134 0 1357400 -491.10135 -491.10135 -2.2567167 -5.6085428 0.60285657 -1.7644639 -491.10135 0 1357500 -491.10135 -491.10135 0.065130949 -0.11445621 -0.2421359 0.55198495 -491.10135 0 1357600 -491.10135 -491.10135 -1.8405259e-05 -4.7372818e-05 -3.1850538e-05 2.400758e-05 -491.10135 0 1357700 -491.10135 -491.10135 1.9168257e-07 -7.0917675e-07 5.772932e-07 7.0693125e-07 -491.10135 0 1357800 -491.10135 -491.10135 -1.0072022e-08 -1.2501372e-08 -2.6333846e-08 8.6191528e-09 -491.10135 0 1357900 -491.10135 -491.10135 -9.3131303e-09 2.1189517e-09 -1.3819593e-08 -1.623875e-08 -491.10135 0 1357954 -491.10135 -491.10135 -6.6163091e-10 4.3028737e-10 -2.4136277e-09 -1.5523798e-12 -491.10135 0 Loop time of 27.6062 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.096875487 -491.101346068 -491.101346068 Force two-norm initial, final = 1.36205 2.91587e-12 Force max component initial, final = 1.14875 1.91189e-12 Final line search alpha, max atom move = 1 1.91189e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.58 | 24.58 | 24.58 | 0.0 | 89.04 Neigh | 1.0054 | 1.0054 | 1.0054 | 0.0 | 3.64 Comm | 0.69784 | 0.69784 | 0.69784 | 0.0 | 2.53 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.0019486 | 0.0019486 | 0.0019486 | 0.0 | 0.01 Other | | 1.32 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 83 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357954 -491.23583 -491.23583 -283.52659 718.95435 -202.60889 -1366.9252 -491.23583 0 1358000 -491.23972 -491.23972 7.4044355 81.708852 -76.942181 17.446635 -491.23972 0 1358100 -491.23988 -491.23988 8.8112997 20.854833 5.8345335 -0.25546774 -491.23988 0 1358200 -491.23989 -491.23989 0.83430315 3.7110412 0.088812536 -1.2969443 -491.23989 0 1358300 -491.23989 -491.23989 -1.2768251 -0.16350425 0.31921588 -3.986187 -491.23989 0 1358400 -491.23989 -491.23989 0.0055630966 -0.070863979 0.17207345 -0.08452018 -491.23989 0 1358500 -491.23989 -491.23989 -0.00013858371 -0.0001699556 -0.00011790445 -0.00012789107 -491.23989 0 1358600 -491.23989 -491.23989 -3.5348761e-06 -6.22897e-06 -1.7292297e-05 1.2916639e-05 -491.23989 0 1358700 -491.23989 -491.23989 -8.2519068e-09 -1.5106164e-08 -2.3901427e-07 2.2936471e-07 -491.23989 0 1358800 -491.23989 -491.23989 -7.1900555e-09 -7.0875435e-09 -5.4501705e-09 -9.0324524e-09 -491.23989 0 1358828 -491.23989 -491.23989 7.0173401e-10 1.0680591e-10 5.9876822e-09 -3.989286e-09 -491.23989 0 Loop time of 29.8758 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.235834026 -491.239887886 -491.239887886 Force two-norm initial, final = 1.28559 6.89825e-12 Force max component initial, final = 1.08263 4.74212e-12 Final line search alpha, max atom move = 1 4.74212e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.183 | 27.183 | 27.183 | 0.0 | 90.99 Neigh | 0.77033 | 0.77033 | 0.77033 | 0.0 | 2.58 Comm | 0.43007 | 0.43007 | 0.43007 | 0.0 | 1.44 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.0020466 | 0.0020466 | 0.0020466 | 0.0 | 0.01 Other | | 1.49 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358828 -491.35604 -491.35604 -242.57053 620.55685 -183.18995 -1165.0785 -491.35604 0 1358900 -491.35901 -491.35901 -44.086884 -65.875752 -103.35145 36.966552 -491.35901 0 1359000 -491.35907 -491.35907 1.4787376 1.6322135 3.5907487 -0.78674936 -491.35907 0 1359100 -491.35907 -491.35907 0.8050139 4.6810082 2.0993885 -4.365355 -491.35907 0 1359200 -491.35907 -491.35907 -0.14244714 -0.50846447 -0.062495084 0.14361815 -491.35907 0 1359300 -491.35907 -491.35907 -0.069892341 -0.57496073 0.1386759 0.22660781 -491.35907 0 1359400 -491.35907 -491.35907 0.27455499 0.45981731 0.17797431 0.18587334 -491.35907 0 1359500 -491.35907 -491.35907 -0.039442815 -0.098813996 -0.026785385 0.007270935 -491.35907 0 1359547 -491.35907 -491.35907 0.00073848183 0.0035395002 -0.0003578571 -0.00096619765 -491.35907 0 Loop time of 24.8288 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 = -491.35604004 -491.359070141 -491.359070141 Force two-norm initial, final = 1.10041 2.24678e-05 Force max component initial, final = 0.922594 4.84388e-06 Final line search alpha, max atom move = 1 4.84388e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.496 | 22.496 | 22.496 | 0.0 | 90.61 Neigh | 0.81684 | 0.81684 | 0.81684 | 0.0 | 3.29 Comm | 0.45609 | 0.45609 | 0.45609 | 0.0 | 1.84 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.022077 | 0.022077 | 0.022077 | 0.0 | 0.09 Other | | 1.037 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 1359547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359547 -491.44527 -491.44527 -176.65494 470.56216 -144.33328 -856.1937 -491.44527 0 1359600 -491.4469 -491.4469 13.526791 8.5978621 6.2043632 25.778148 -491.4469 0 1359700 -491.44695 -491.44695 0.111626 4.0351025 6.1083599 -9.8085844 -491.44695 0 1359800 -491.44695 -491.44695 -0.13145233 -0.1261135 -0.071360583 -0.19688291 -491.44695 0 1359900 -491.44695 -491.44695 0.00045575715 0.0012929442 0.029516579 -0.029442251 -491.44695 0 1360000 -491.44695 -491.44695 -1.3091927e-05 -3.8056732e-05 -1.9496075e-06 7.3055925e-07 -491.44695 0 1360100 -491.44695 -491.44695 -7.5458849e-09 -1.6636142e-08 -9.7609045e-08 9.1607533e-08 -491.44695 0 1360200 -491.44695 -491.44695 1.4499702e-08 2.4631301e-08 1.5734872e-08 3.1329321e-09 -491.44695 0 1360278 -491.44695 -491.44695 -2.2208345e-09 -8.2610259e-09 8.4968377e-09 -6.8983152e-09 -491.44695 0 Loop time of 24.6341 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.445267842 -491.446946664 -491.446946664 Force two-norm initial, final = 0.815583 1.13277e-11 Force max component initial, final = 0.677894 6.72732e-12 Final line search alpha, max atom move = 1 6.72732e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.801 | 22.801 | 22.801 | 0.0 | 92.56 Neigh | 0.37811 | 0.37811 | 0.37811 | 0.0 | 1.53 Comm | 0.39822 | 0.39822 | 0.39822 | 0.0 | 1.62 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0017297 | 0.0017297 | 0.0017297 | 0.0 | 0.01 Other | | 1.054 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 1360278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360278 -491.49303 -491.49303 -95.575825 263.06044 -93.76917 -456.01875 -491.49303 0 1360300 -491.49348 -491.49348 -17.867764 -14.197191 -38.902967 -0.50313299 -491.49348 0 1360400 -491.49354 -491.49354 -2.7416012 0.59466136 -2.6252819 -6.1941831 -491.49354 0 1360500 -491.49354 -491.49354 -1.848998 -2.6624705 1.7523742 -4.6368978 -491.49354 0 1360600 -491.49354 -491.49354 -0.51166172 -1.5648191 -2.1871921 2.217026 -491.49354 0 1360700 -491.49354 -491.49354 0.015607241 0.018259767 -0.04107585 0.069637807 -491.49354 0 1360800 -491.49354 -491.49354 -0.023900791 -0.04501219 -0.019793479 -0.0068967041 -491.49354 0 1360900 -491.49354 -491.49354 -0.0051916777 -0.0036923829 -0.0045994791 -0.0072831712 -491.49354 0 1361000 -491.49354 -491.49354 2.0005879e-05 5.880804e-05 -1.4877435e-05 1.6087032e-05 -491.49354 0 1361056 -491.49354 -491.49354 -6.50221e-08 -2.1606586e-07 -2.3999238e-07 2.6099194e-07 -491.49354 0 Loop time of 26.3087 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.493034197 -491.493540507 -491.493540507 Force two-norm initial, final = 0.442093 3.37712e-10 Force max component initial, final = 0.361015 2.06632e-10 Final line search alpha, max atom move = 1 2.06632e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.92 | 23.92 | 23.92 | 0.0 | 90.92 Neigh | 0.58778 | 0.58778 | 0.58778 | 0.0 | 2.23 Comm | 0.54736 | 0.54736 | 0.54736 | 0.0 | 2.08 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.01 Other | | 1.252 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361056 -491.49294 -491.49294 1.684507 30.932914 -31.04724 5.1678468 -491.49294 0 1361100 -491.49298 -491.49298 0.52015245 1.6689819 0.24113771 -0.34966226 -491.49298 0 1361200 -491.49298 -491.49298 2.5092407 3.78136 2.0311736 1.7151887 -491.49298 0 1361300 -491.49298 -491.49298 -0.39671945 -0.50394056 -0.080911847 -0.60530593 -491.49298 0 1361400 -491.49298 -491.49298 -0.0012203771 -0.002358845 0.00045263698 -0.0017549232 -491.49298 0 1361500 -491.49298 -491.49298 1.5303275e-08 -5.9638717e-07 4.9982733e-07 1.4246966e-07 -491.49298 0 1361600 -491.49298 -491.49298 -6.609302e-09 -1.0342909e-08 8.3653024e-10 -1.0321527e-08 -491.49298 0 1361700 -491.49298 -491.49298 -4.7785658e-09 -5.9705157e-09 1.7789127e-09 -1.0144094e-08 -491.49298 0 1361800 -491.49298 -491.49298 2.5609484e-09 5.9101666e-09 1.7596605e-09 1.3018005e-11 -491.49298 0 Loop time of 24.7208 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.49294318 -491.492982437 -491.492982437 Force two-norm initial, final = 0.050491 5.91196e-12 Force max component initial, final = 0.0245777 4.67856e-12 Final line search alpha, max atom move = 1 4.67856e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.098 | 23.098 | 23.098 | 0.0 | 93.43 Neigh | 0.048472 | 0.048472 | 0.048472 | 0.0 | 0.20 Comm | 0.48516 | 0.48516 | 0.48516 | 0.0 | 1.96 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.01 Other | | 1.087 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361800 -491.44447 -491.44447 97.750368 -211.6576 30.843802 474.0649 -491.44447 0 1361900 -491.445 -491.445 2.0709076 3.9719346 4.1873713 -1.9465832 -491.445 0 1362000 -491.445 -491.445 1.9724957 -1.4715047 2.8863833 4.5026086 -491.445 0 1362100 -491.445 -491.445 0.72710494 0.18336617 1.8242781 0.17367051 -491.445 0 1362200 -491.445 -491.445 -0.54054788 -0.28393504 -0.49256716 -0.84514144 -491.445 0 1362300 -491.445 -491.445 -0.31766053 -0.034687849 -0.33853457 -0.57975917 -491.445 0 1362400 -491.445 -491.445 -0.057235859 -0.054014114 -0.011532643 -0.10616082 -491.445 0 1362500 -491.445 -491.445 -0.020877722 -0.029752515 0.001258581 -0.034139231 -491.445 0 1362600 -491.445 -491.445 -0.00020739788 -0.00029358995 -0.00017227196 -0.00015633174 -491.445 0 1362700 -491.445 -491.445 7.7026424e-08 -5.826698e-08 7.3683761e-08 2.1566249e-07 -491.445 0 1362800 -491.445 -491.445 1.0117378e-07 1.2884796e-07 4.8539919e-08 1.2613347e-07 -491.445 0 1362863 -491.445 -491.445 6.6224033e-09 1.0621904e-08 1.297279e-08 -3.7274845e-09 -491.445 0 Loop time of 35.672 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.444468828 -491.445001848 -491.445001848 Force two-norm initial, final = 0.432961 1.73752e-11 Force max component initial, final = 0.37528 1.02698e-11 Final line search alpha, max atom move = 1 1.02698e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.673 | 32.673 | 32.673 | 0.0 | 91.59 Neigh | 0.41947 | 0.41947 | 0.41947 | 0.0 | 1.18 Comm | 0.6327 | 0.6327 | 0.6327 | 0.0 | 1.77 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.0025263 | 0.0025263 | 0.0025263 | 0.0 | 0.01 Other | | 1.944 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1362863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362863 -491.35314 -491.35314 191.87314 -428.35508 91.866739 912.10776 -491.35314 0 1362900 -491.35479 -491.35479 -30.793953 32.9471 -87.850691 -37.478269 -491.35479 0 1363000 -491.35494 -491.35494 3.9654588 9.0007634 -1.6001372 4.4957503 -491.35494 0 1363100 -491.35494 -491.35494 0.21628279 0.43211321 0.20190337 0.014831789 -491.35494 0 1363200 -491.35494 -491.35494 0.0071879244 0.0058835763 0.0088247273 0.0068554696 -491.35494 0 1363300 -491.35494 -491.35494 4.9475955e-06 3.1202327e-06 6.5341526e-06 5.1884011e-06 -491.35494 0 1363400 -491.35494 -491.35494 -6.4361011e-09 -1.1995755e-08 -7.0292199e-09 -2.833287e-10 -491.35494 0 1363500 -491.35494 -491.35494 -1.6219214e-08 -1.8566941e-08 -1.3324668e-08 -1.6766032e-08 -491.35494 0 1363523 -491.35494 -491.35494 5.6837275e-09 5.1194843e-09 9.7491715e-09 2.1825265e-09 -491.35494 0 Loop time of 22.4917 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.353136237 -491.354940462 -491.354940462 Force two-norm initial, final = 0.838314 9.53049e-12 Force max component initial, final = 0.722086 7.7184e-12 Final line search alpha, max atom move = 1 7.7184e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.626 | 20.626 | 20.626 | 0.0 | 91.70 Neigh | 0.54137 | 0.54137 | 0.54137 | 0.0 | 2.41 Comm | 0.38107 | 0.38107 | 0.38107 | 0.0 | 1.69 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 0.01 Other | | 0.9416 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363523 -491.22918 -491.22918 259.03966 -611.21401 137.02966 1251.3033 -491.22918 0 1363600 -491.23243 -491.23243 -5.9211665 -14.861231 -5.9360265 3.0337577 -491.23243 0 1363700 -491.23247 -491.23247 0.81183498 -1.7668212 -5.9443828 10.146709 -491.23247 0 1363800 -491.23248 -491.23248 1.7589979 4.0868367 1.0486415 0.14151544 -491.23248 0 1363900 -491.23248 -491.23248 0.50036916 -0.57624974 1.7406084 0.33674882 -491.23248 0 1364000 -491.23248 -491.23248 0.067407532 0.14287141 -0.043277095 0.10262828 -491.23248 0 1364100 -491.23248 -491.23248 3.7431512e-05 0.00041225948 -0.00021676896 -8.3195988e-05 -491.23248 0 1364200 -491.23248 -491.23248 -2.2640942e-05 9.563158e-05 9.4315346e-06 -0.00017298594 -491.23248 0 1364300 -491.23248 -491.23248 -5.3323152e-08 -5.2363474e-08 -1.5912621e-07 5.1520232e-08 -491.23248 0 1364400 -491.23248 -491.23248 -1.2401543e-08 -7.3900518e-09 -1.6825289e-08 -1.2989288e-08 -491.23248 0 1364401 -491.23248 -491.23248 9.3519559e-09 1.0273303e-08 1.5434312e-08 2.3482527e-09 -491.23248 0 Loop time of 29.923 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 = -491.229177944 -491.232478422 -491.232478422 Force two-norm initial, final = 1.15808 2.00157e-11 Force max component initial, final = 0.990728 1.22208e-11 Final line search alpha, max atom move = 1 1.22208e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.903 | 26.903 | 26.903 | 0.0 | 89.91 Neigh | 1.0799 | 1.0799 | 1.0799 | 0.0 | 3.61 Comm | 0.57323 | 0.57323 | 0.57323 | 0.0 | 1.92 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.0020044 | 0.0020044 | 0.0020044 | 0.0 | 0.01 Other | | 1.365 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364401 -491.08496 -491.08496 304.4965 -731.49202 163.20812 1481.7734 -491.08496 0 1364500 -491.08944 -491.08944 1.6399841 2.6624042 -11.035499 13.293047 -491.08944 0 1364600 -491.08945 -491.08945 4.2637666 5.2938229 5.2136273 2.2838497 -491.08945 0 1364700 -491.08945 -491.08945 -1.2271463 -2.3155855 -0.12393102 -1.2419223 -491.08945 0 1364800 -491.08945 -491.08945 -0.0013486026 -0.011340428 -0.0052060445 0.012500665 -491.08945 0 1364900 -491.08945 -491.08945 0.00030395931 0.00013241223 0.00030528608 0.00047417961 -491.08945 0 1365000 -491.08945 -491.08945 -3.5869866e-06 -2.4407945e-05 -1.7092024e-05 3.0739009e-05 -491.08945 0 1365100 -491.08945 -491.08945 1.4096339e-08 -1.9630125e-07 1.5894325e-07 7.9647017e-08 -491.08945 0 1365200 -491.08945 -491.08945 6.4707476e-09 7.2403207e-09 1.9489041e-08 -7.3171187e-09 -491.08945 0 1365300 -491.08945 -491.08945 3.9061829e-09 -1.1654046e-08 2.1622574e-08 1.7500211e-09 -491.08945 0 1365341 -491.08945 -491.08945 -1.6865467e-09 -1.5299231e-09 2.3375877e-09 -5.8673046e-09 -491.08945 0 Loop time of 31.8432 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.084962555 -491.089449562 -491.089449562 Force two-norm initial, final = 1.37324 5.72991e-12 Force max component initial, final = 1.17339 4.64541e-12 Final line search alpha, max atom move = 1 4.64541e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.873 | 28.873 | 28.873 | 0.0 | 90.67 Neigh | 0.62038 | 0.62038 | 0.62038 | 0.0 | 1.95 Comm | 0.76999 | 0.76999 | 0.76999 | 0.0 | 2.42 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0022359 | 0.0022359 | 0.0022359 | 0.0 | 0.01 Other | | 1.577 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365341 -490.93284 -490.93284 325.15478 -790.86062 179.97995 1586.345 -490.93284 0 1365400 -490.93774 -490.93774 21.897975 27.903362 18.442784 19.347779 -490.93774 0 1365500 -490.93785 -490.93785 0.52553731 2.3205776 -5.0066128 4.2626471 -490.93785 0 1365600 -490.93786 -490.93786 -2.3283081 -6.124058 -3.3621642 2.5012979 -490.93786 0 1365700 -490.93786 -490.93786 0.84339567 0.47140201 0.93868121 1.1201038 -490.93786 0 1365800 -490.93786 -490.93786 0.060308362 0.064433219 0.14667364 -0.030181778 -490.93786 0 1365900 -490.93786 -490.93786 -0.00090002575 0.00099789787 -0.0033217363 -0.00037623886 -490.93786 0 1366000 -490.93786 -490.93786 -2.8900154e-05 -1.9229255e-05 -1.3795676e-05 -5.3675532e-05 -490.93786 0 1366082 -490.93786 -490.93786 -2.9125137e-07 -8.7007855e-07 1.3354552e-06 -1.3391308e-06 -490.93786 0 Loop time of 25.7136 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 = energy tolerance Energy initial, next-to-last, final = -490.932840747 -490.937856589 -490.937856589 Force two-norm initial, final = 1.47272 1.81133e-09 Force max component initial, final = 1.25643 1.06045e-09 Final line search alpha, max atom move = 1 1.06045e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.366 | 23.366 | 23.366 | 0.0 | 90.87 Neigh | 0.88725 | 0.88725 | 0.88725 | 0.0 | 3.45 Comm | 0.35776 | 0.35776 | 0.35776 | 0.0 | 1.39 Output | 0.020783 | 0.020783 | 0.020783 | 0.0 | 0.08 Modify | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.01 Other | | 1.08 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366082 -490.7836 -490.7836 326.37328 -788.39565 181.42043 1586.0951 -490.7836 0 1366100 -490.78779 -490.78779 -47.028931 -48.521335 -33.197312 -59.368145 -490.78779 0 1366200 -490.78846 -490.78846 5.0659313 6.8302783 2.6608579 5.7066578 -490.78846 0 1366300 -490.78847 -490.78847 0.34198878 0.43310552 -0.063395681 0.65625648 -490.78847 0 1366400 -490.78847 -490.78847 -0.088130505 0.37442872 -0.64522191 0.0064016698 -490.78847 0 1366500 -490.78847 -490.78847 -0.00030392309 -0.0016241024 -0.001132473 0.0018448061 -490.78847 0 1366600 -490.78847 -490.78847 7.7670239e-05 7.9392216e-05 9.8310278e-05 5.5308222e-05 -490.78847 0 1366700 -490.78847 -490.78847 4.2116826e-07 9.1147386e-07 6.1423805e-07 -2.6220712e-07 -490.78847 0 1366708 -490.78847 -490.78847 -1.7024761e-07 1.0701647e-06 -5.0702342e-08 -1.5302052e-06 -490.78847 0 Loop time of 21.4971 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.78360227 -490.788470018 -490.788470018 Force two-norm initial, final = 1.47074 1.4855e-09 Force max component initial, final = 1.25649 1.21203e-09 Final line search alpha, max atom move = 1 1.21203e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.481 | 19.481 | 19.481 | 0.0 | 90.62 Neigh | 0.64509 | 0.64509 | 0.64509 | 0.0 | 3.00 Comm | 0.35801 | 0.35801 | 0.35801 | 0.0 | 1.67 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.01 Other | | 1.011 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366708 -490.64602 -490.64602 305.27014 -737.27639 169.47236 1483.6145 -490.64602 0 1366800 -490.65016 -490.65016 26.783392 16.558366 21.805494 41.986317 -490.65016 0 1366900 -490.65019 -490.65019 -3.4109264 -7.1966386 -6.9500931 3.9139524 -490.65019 0 1367000 -490.65019 -490.65019 -2.2242954 1.6514525 -3.4432333 -4.8811053 -490.65019 0 1367100 -490.65019 -490.65019 -0.55856259 -0.51297651 -0.071699891 -1.0910114 -490.65019 0 1367200 -490.65019 -490.65019 -0.26758949 0.15936496 -0.51067727 -0.45145616 -490.65019 0 1367300 -490.65019 -490.65019 -0.048268211 -0.038621221 0.0032480704 -0.10943148 -490.65019 0 1367400 -490.65019 -490.65019 -0.00090096095 -0.0048979599 0.001198 0.00099707707 -490.65019 0 1367500 -490.65019 -490.65019 -1.3076442e-05 -3.4269499e-05 -2.1739878e-05 1.678005e-05 -490.65019 0 1367600 -490.65019 -490.65019 1.0038018e-08 4.5093939e-08 1.7616744e-08 -3.2596629e-08 -490.65019 0 1367649 -490.65019 -490.65019 6.6585147e-09 2.4664429e-09 1.5035446e-08 2.4736554e-09 -490.65019 0 Loop time of 32.5454 on 1 procs for 941 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.646021953 -490.650186925 -490.650186925 Force two-norm initial, final = 1.37487 1.77982e-11 Force max component initial, final = 1.17555 1.19145e-11 Final line search alpha, max atom move = 1 1.19145e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.118 | 29.118 | 29.118 | 0.0 | 89.47 Neigh | 1.3108 | 1.3108 | 1.3108 | 0.0 | 4.03 Comm | 0.60981 | 0.60981 | 0.60981 | 0.0 | 1.87 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.07 Other | | 1.484 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367649 -490.52681 -490.52681 261.42357 -653.11823 147.10973 1290.2792 -490.52681 0 1367700 -490.52983 -490.52983 1.8434294 23.705762 16.375087 -34.550561 -490.52983 0 1367800 -490.52994 -490.52994 2.4060414 -5.5025849 13.811167 -1.0904585 -490.52994 0 1367900 -490.52994 -490.52994 0.44069579 0.17531231 1.5471255 -0.40035049 -490.52994 0 1368000 -490.52994 -490.52994 0.23772689 0.18825427 0.28442229 0.2405041 -490.52994 0 1368057 -490.52994 -490.52994 -0.071545114 -0.06096596 -0.10094782 -0.052721563 -490.52994 0 Loop time of 14.2179 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.526806349 -490.529940711 -490.529940711 Force two-norm initial, final = 1.19987 0.000162176 Force max component initial, final = 1.02257 8.00093e-05 Final line search alpha, max atom move = 1 8.00093e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.994 | 12.994 | 12.994 | 0.0 | 91.39 Neigh | 0.49504 | 0.49504 | 0.49504 | 0.0 | 3.48 Comm | 0.24072 | 0.24072 | 0.24072 | 0.0 | 1.69 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.021317 | 0.021317 | 0.021317 | 0.0 | 0.15 Other | | 0.4668 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368057 -490.43079 -490.43079 220.61192 -518.72502 124.30856 1056.2522 -490.43079 0 1368100 -490.43276 -490.43276 -12.776655 -22.13962 -8.3308091 -7.8595349 -490.43276 0 1368200 -490.43284 -490.43284 2.7641364 1.3481136 6.403638 0.54065758 -490.43284 0 1368300 -490.43284 -490.43284 -0.016167669 0.20257434 -0.20598336 -0.045093985 -490.43284 0 1368400 -490.43284 -490.43284 0.013140126 0.01374781 0.013263897 0.012408671 -490.43284 0 1368500 -490.43284 -490.43284 -0.00017312787 -0.00029980123 -0.00024367347 2.4091098e-05 -490.43284 0 1368600 -490.43284 -490.43284 3.1672885e-09 4.5291322e-08 1.1944871e-08 -4.7734328e-08 -490.43284 0 1368700 -490.43284 -490.43284 2.3194305e-08 2.6284307e-08 3.7987588e-08 5.3110211e-09 -490.43284 0 1368716 -490.43284 -490.43284 1.1979276e-08 8.9798477e-09 -6.4968713e-09 3.3454852e-08 -490.43284 0 Loop time of 22.5919 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.430785614 -490.432843757 -490.432843757 Force two-norm initial, final = 0.976346 2.94658e-11 Force max component initial, final = 0.837244 2.65161e-11 Final line search alpha, max atom move = 1 2.65161e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.441 | 20.441 | 20.441 | 0.0 | 90.48 Neigh | 0.61186 | 0.61186 | 0.61186 | 0.0 | 2.71 Comm | 0.38644 | 0.38644 | 0.38644 | 0.0 | 1.71 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.022005 | 0.022005 | 0.022005 | 0.0 | 0.10 Other | | 1.131 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71114 ave 71114 max 71114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71114 Ave neighs/atom = 613.052 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368716 -490.36132 -490.36132 159.43029 -377.7379 89.266545 766.76223 -490.36132 0 1368800 -490.3624 -490.3624 9.5041059 11.548237 11.753712 5.2103694 -490.3624 0 1368900 -490.36241 -490.36241 -0.11609159 -0.044875596 -0.19137836 -0.11202081 -490.36241 0 1369000 -490.36241 -490.36241 -0.0140216 0.0041737571 -0.025737352 -0.020501204 -490.36241 0 1369100 -490.36241 -490.36241 -0.00039024149 -0.0064533879 0.0048361286 0.00044653481 -490.36241 0 1369197 -490.36241 -490.36241 3.5603859e-05 0.00012517678 7.4540809e-05 -9.290601e-05 -490.36241 0 Loop time of 16.4331 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 = energy tolerance Energy initial, next-to-last, final = -490.361324118 -490.362410597 -490.362410597 Force two-norm initial, final = 0.709121 1.52615e-07 Force max component initial, final = 0.60787 9.92588e-08 Final line search alpha, max atom move = 1 9.92588e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.915 | 14.915 | 14.915 | 0.0 | 90.76 Neigh | 0.42526 | 0.42526 | 0.42526 | 0.0 | 2.59 Comm | 0.17369 | 0.17369 | 0.17369 | 0.0 | 1.06 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.13 Other | | 0.8977 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 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 : 1369197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369197 -490.32053 -490.32053 92.997265 -223.32946 52.210105 450.11115 -490.32053 0 1369200 -490.32063 -490.32063 -99.318335 55.125126 -522.18199 169.10186 -490.32063 0 1369300 -490.32092 -490.32092 11.794165 15.914646 9.1517436 10.316107 -490.32092 0 1369400 -490.32092 -490.32092 0.93474631 -0.32358784 1.3783064 1.7495204 -490.32092 0 1369500 -490.32092 -490.32092 0.25048542 -0.23683071 0.4503395 0.53794747 -490.32092 0 1369600 -490.32092 -490.32092 -0.13858444 -0.096344698 -0.20361738 -0.11579124 -490.32092 0 1369606 -490.32092 -490.32092 0.004815899 -0.044970819 0.058793306 0.00062521009 -490.32092 0 Loop time of 13.8941 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 = -490.320531415 -490.320917281 -490.320917281 Force two-norm initial, final = 0.41727 5.98344e-05 Force max component initial, final = 0.356876 4.66166e-05 Final line search alpha, max atom move = 1 4.66166e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.636 | 12.636 | 12.636 | 0.0 | 90.94 Neigh | 0.30455 | 0.30455 | 0.30455 | 0.0 | 2.19 Comm | 0.24596 | 0.24596 | 0.24596 | 0.0 | 1.77 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.01 Other | | 0.7065 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369606 -490.30951 -490.30951 29.690426 -56.916999 17.369049 128.61923 -490.30951 0 1369700 -490.30956 -490.30956 -6.0895438 -6.8285543 -6.4081543 -5.0319229 -490.30956 0 1369800 -490.30956 -490.30956 -1.7176114 -1.4989854 -2.2215238 -1.4323248 -490.30956 0 1369900 -490.30956 -490.30956 0.1352221 0.56200747 -0.21289538 0.056554203 -490.30956 0 1370000 -490.30956 -490.30956 0.003499879 0.019324505 0.0085364411 -0.017361309 -490.30956 0 1370100 -490.30956 -490.30956 3.9732381e-05 5.1210371e-06 5.167049e-06 0.00010890906 -490.30956 0 1370200 -490.30956 -490.30956 1.7393475e-06 1.729131e-06 2.3122907e-06 1.1766209e-06 -490.30956 0 1370300 -490.30956 -490.30956 6.9527989e-09 -6.5880743e-09 1.4157655e-08 1.3288816e-08 -490.30956 0 1370400 -490.30956 -490.30956 5.5591286e-09 8.371697e-09 -1.7995011e-10 8.4856388e-09 -490.30956 0 1370500 -490.30956 -490.30956 -1.5026674e-10 -1.8064303e-10 -4.8823491e-10 2.1807772e-10 -490.30956 0 1370506 -490.30956 -490.30956 9.4058455e-10 3.9311778e-09 -7.3060406e-09 6.1966165e-09 -490.30956 0 Loop time of 29.7914 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.309514602 -490.309558658 -490.309558658 Force two-norm initial, final = 0.119037 8.49041e-12 Force max component initial, final = 0.101984 5.79313e-12 Final line search alpha, max atom move = 1 5.79313e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.588 | 27.588 | 27.588 | 0.0 | 92.60 Neigh | 0.14128 | 0.14128 | 0.14128 | 0.0 | 0.47 Comm | 0.49402 | 0.49402 | 0.49402 | 0.0 | 1.66 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.00 Modify | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.08 Other | | 1.545 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 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 : 1370506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370506 -490.32854 -490.32854 -40.470703 103.82129 -22.642642 -202.59076 -490.32854 0 1370600 -490.32863 -490.32863 -1.9133142 -1.0030914 -2.3663717 -2.3704795 -490.32863 0 1370700 -490.32863 -490.32863 0.38394264 0.75893214 0.46091458 -0.068018793 -490.32863 0 1370800 -490.32863 -490.32863 0.0091898766 0.086214809 -0.050207434 -0.0084377457 -490.32863 0 1370900 -490.32863 -490.32863 5.6073862e-05 0.00034005558 -0.00033763495 0.00016580095 -490.32863 0 1371000 -490.32863 -490.32863 1.7565264e-07 -4.3167975e-07 -5.0181177e-07 1.4604494e-06 -490.32863 0 1371100 -490.32863 -490.32863 3.6663874e-08 1.345189e-07 4.3555766e-08 -6.808304e-08 -490.32863 0 1371182 -490.32863 -490.32863 -1.0624006e-08 -1.6985622e-08 -2.515135e-08 1.0264954e-08 -490.32863 0 Loop time of 22.6382 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.328542006 -490.32863433 -490.32863433 Force two-norm initial, final = 0.190101 2.82606e-11 Force max component initial, final = 0.16064 1.9943e-11 Final line search alpha, max atom move = 1 1.9943e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.857 | 20.857 | 20.857 | 0.0 | 92.13 Neigh | 0.21676 | 0.21676 | 0.21676 | 0.0 | 0.96 Comm | 0.4443 | 0.4443 | 0.4443 | 0.0 | 1.96 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.021996 | 0.021996 | 0.021996 | 0.0 | 0.10 Other | | 1.098 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 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 : 1371182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371182 -490.3771 -490.3771 -103.28954 264.97756 -56.819574 -518.02662 -490.3771 0 1371200 -490.37754 -490.37754 27.709467 53.618751 24.957382 4.5522688 -490.37754 0 1371300 -490.37762 -490.37762 -7.3332538 -8.6044363 -9.655083 -3.740242 -490.37762 0 1371400 -490.37762 -490.37762 -0.93634801 -0.5463759 -1.7102495 -0.55241865 -490.37762 0 1371500 -490.37762 -490.37762 0.13315056 -0.28109647 0.58544514 0.095103001 -490.37762 0 1371600 -490.37762 -490.37762 -0.00083859472 0.010745646 -0.011169849 -0.0020915818 -490.37762 0 1371700 -490.37762 -490.37762 -0.00039249941 -0.00039566776 -0.00048759365 -0.00029423682 -490.37762 0 1371800 -490.37762 -490.37762 -2.8160576e-06 -2.226701e-05 -1.0436521e-05 2.4255358e-05 -490.37762 0 1371900 -490.37762 -490.37762 4.875414e-08 7.340247e-08 2.5031774e-08 4.7828177e-08 -490.37762 0 1371947 -490.37762 -490.37762 -2.2702257e-08 -3.4205748e-08 -9.9521837e-09 -2.394884e-08 -490.37762 0 Loop time of 26.2368 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.377101708 -490.377622176 -490.377622176 Force two-norm initial, final = 0.482617 3.54384e-11 Force max component initial, final = 0.410747 2.71179e-11 Final line search alpha, max atom move = 1 2.71179e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.396 | 23.396 | 23.396 | 0.0 | 89.17 Neigh | 1.0013 | 1.0013 | 1.0013 | 0.0 | 3.82 Comm | 0.52638 | 0.52638 | 0.52638 | 0.0 | 2.01 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.042684 | 0.042684 | 0.042684 | 0.0 | 0.16 Other | | 1.27 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371947 -490.45378 -490.45378 -167.73513 407.67882 -94.328823 -816.5554 -490.45378 0 1372000 -490.45502 -490.45502 -8.3091727 -100.26108 -10.380654 85.714215 -490.45502 0 1372100 -490.45506 -490.45506 -3.6982984 -5.0242389 -1.9101399 -4.1605164 -490.45506 0 1372200 -490.45506 -490.45506 1.5329212 -0.2626764 1.1069323 3.7545076 -490.45506 0 1372300 -490.45506 -490.45506 0.25614114 -1.6621484 0.17764319 2.2529286 -490.45506 0 1372400 -490.45506 -490.45506 0.0051455044 0.016195173 0.0030892268 -0.0038478868 -490.45506 0 1372500 -490.45506 -490.45506 0.0055800922 0.0076253403 0.010907852 -0.0017929163 -490.45506 0 1372600 -490.45506 -490.45506 0.00010455536 1.5074335e-06 0.00018928023 0.00012287842 -490.45506 0 1372700 -490.45506 -490.45506 1.137159e-05 7.6670083e-06 1.067312e-05 1.5774643e-05 -490.45506 0 1372800 -490.45506 -490.45506 1.0858792e-07 5.6658422e-08 1.1195508e-07 1.5715025e-07 -490.45506 0 1372900 -490.45506 -490.45506 -1.0182612e-09 -1.2520369e-09 5.8980294e-09 -7.7007761e-09 -490.45506 0 1372960 -490.45506 -490.45506 2.6633851e-09 6.2855336e-10 3.0843904e-09 4.2772115e-09 -490.45506 0 Loop time of 33.948 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.453779199 -490.455056921 -490.455056921 Force two-norm initial, final = 0.756887 4.86185e-12 Force max component initial, final = 0.647405 3.39139e-12 Final line search alpha, max atom move = 1 3.39139e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.241 | 31.241 | 31.241 | 0.0 | 92.03 Neigh | 0.40044 | 0.40044 | 0.40044 | 0.0 | 1.18 Comm | 0.42063 | 0.42063 | 0.42063 | 0.0 | 1.24 Output | 0.020941 | 0.020941 | 0.020941 | 0.0 | 0.06 Modify | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 0.01 Other | | 1.863 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 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 : 1372960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372960 -490.55609 -490.55609 -218.01024 541.68894 -124.3494 -1071.3703 -490.55609 0 1373000 -490.55819 -490.55819 -58.284908 -45.732492 -44.648247 -84.473984 -490.55819 0 1373100 -490.55834 -490.55834 -1.3705523 -0.9066496 -1.8210994 -1.3839079 -490.55834 0 1373200 -490.55834 -490.55834 1.1844333 2.1212658 0.95812915 0.47390496 -490.55834 0 1373300 -490.55834 -490.55834 -0.012533863 -0.23583949 -0.098030974 0.29626888 -490.55834 0 1373400 -490.55834 -490.55834 0.0001704062 -4.7439575e-05 -0.00021534368 0.00077400185 -490.55834 0 1373500 -490.55834 -490.55834 5.4839452e-05 3.8491779e-05 2.1283464e-05 0.00010474311 -490.55834 0 1373600 -490.55834 -490.55834 -1.7125604e-08 -4.6181607e-08 2.2642539e-09 -7.4594589e-09 -490.55834 0 1373700 -490.55834 -490.55834 -3.5289691e-09 -2.8939394e-09 -5.9461133e-09 -1.7468545e-09 -490.55834 0 1373800 -490.55834 -490.55834 -4.713287e-09 -6.2869885e-09 -8.5986184e-09 7.4574599e-10 -490.55834 0 1373814 -490.55834 -490.55834 -4.6865653e-09 -1.1578211e-08 -1.1050789e-09 -1.3764063e-09 -490.55834 0 Loop time of 29.1507 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.556094172 -490.558340726 -490.558340726 Force two-norm initial, final = 0.995832 9.67437e-12 Force max component initial, final = 0.849333 9.1757e-12 Final line search alpha, max atom move = 1 9.1757e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.45 | 26.45 | 26.45 | 0.0 | 90.73 Neigh | 0.88216 | 0.88216 | 0.88216 | 0.0 | 3.03 Comm | 0.43693 | 0.43693 | 0.43693 | 0.0 | 1.50 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.01 Other | | 1.379 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373814 -490.68036 -490.68036 -265.11123 639.09663 -147.17396 -1287.2564 -490.68036 0 1373900 -490.68358 -490.68358 -43.949308 -82.547336 -41.872956 -7.427634 -490.68358 0 1374000 -490.68365 -490.68365 3.8994883 2.1032455 -0.81769612 10.412916 -490.68365 0 1374100 -490.68365 -490.68365 0.33002658 1.4183266 1.4701638 -1.8984107 -490.68365 0 1374200 -490.68365 -490.68365 -0.26795336 -0.14651484 -0.25635411 -0.40099113 -490.68365 0 1374300 -490.68365 -490.68365 -0.13196274 -0.17496828 0.14593121 -0.36685115 -490.68365 0 1374400 -490.68365 -490.68365 -0.095401228 -0.027675615 -0.14620064 -0.11232743 -490.68365 0 1374500 -490.68365 -490.68365 -0.0090250266 -0.013635479 -0.0017408175 -0.011698783 -490.68365 0 1374530 -490.68365 -490.68365 0.00025743835 0.012010299 0.00094870917 -0.012186693 -490.68365 0 Loop time of 25.4556 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.680355628 -490.683650954 -490.683650954 Force two-norm initial, final = 1.1923 1.36218e-05 Force max component initial, final = 1.02032 9.66063e-06 Final line search alpha, max atom move = 1 9.66063e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.071 | 22.071 | 22.071 | 0.0 | 86.70 Neigh | 1.6243 | 1.6243 | 1.6243 | 0.0 | 6.38 Comm | 0.59958 | 0.59958 | 0.59958 | 0.0 | 2.36 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.09 Other | | 1.138 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 154 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374530 -490.8212 -490.8212 -297.46731 709.92812 -163.41389 -1438.9161 -490.8212 0 1374600 -490.82532 -490.82532 -12.133948 -71.297009 49.030995 -14.13583 -490.82532 0 1374700 -490.82541 -490.82541 -2.9875935 -4.2775533 -0.58452527 -4.1007018 -490.82541 0 1374800 -490.82541 -490.82541 -0.066649776 0.64053736 -0.29949327 -0.54099341 -490.82541 0 1374900 -490.82541 -490.82541 -0.047653156 -0.20029691 0.016658392 0.040679049 -490.82541 0 1375000 -490.82541 -490.82541 7.3346966e-05 7.1002766e-05 -1.0419635e-05 0.00015945777 -490.82541 0 1375100 -490.82541 -490.82541 4.5249315e-09 2.8057e-08 -1.1202783e-08 -3.2794219e-09 -490.82541 0 1375128 -490.82541 -490.82541 1.091956e-07 1.9728337e-07 1.0682525e-08 1.1962091e-07 -490.82541 0 Loop time of 20.6277 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.82120249 -490.825407157 -490.825407157 Force two-norm initial, final = 1.33152 1.99651e-10 Force max component initial, final = 1.14032 1.56273e-10 Final line search alpha, max atom move = 1 1.56273e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.607 | 18.607 | 18.607 | 0.0 | 90.20 Neigh | 0.75194 | 0.75194 | 0.75194 | 0.0 | 3.65 Comm | 0.35317 | 0.35317 | 0.35317 | 0.0 | 1.71 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.01 Other | | 0.9138 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375128 -490.97149 -490.97149 -313.22019 744.66355 -173.65793 -1510.6662 -490.97149 0 1375200 -490.97611 -490.97611 -10.109284 108.29882 -7.1007144 -131.52596 -490.97611 0 1375300 -490.97624 -490.97624 -10.406201 -18.39358 -11.322968 -1.5020556 -490.97624 0 1375400 -490.97624 -490.97624 0.1966453 0.25037912 0.39999245 -0.060435668 -490.97624 0 1375500 -490.97624 -490.97624 0.00023557693 0.0016411989 0.00014411905 -0.0010785872 -490.97624 0 1375598 -490.97624 -490.97624 -1.0676406e-05 0.00015204178 -0.00012578086 -5.8290139e-05 -490.97624 0 Loop time of 16.7141 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.971486343 -490.976239159 -490.976239159 Force two-norm initial, final = 1.39848 2.65482e-07 Force max component initial, final = 1.19693 1.20407e-07 Final line search alpha, max atom move = 1 1.20407e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.347 | 14.347 | 14.347 | 0.0 | 85.84 Neigh | 1.1682 | 1.1682 | 1.1682 | 0.0 | 6.99 Comm | 0.41289 | 0.41289 | 0.41289 | 0.0 | 2.47 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.01 Other | | 0.7851 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375598 -491.12201 -491.12201 -310.30414 733.15804 -169.1767 -1494.8938 -491.12201 0 1375600 -491.12249 -491.12249 -355.80103 -584.96521 -361.97405 -120.46383 -491.12249 0 1375700 -491.12674 -491.12674 4.0734561 -11.360627 15.093254 8.4877406 -491.12674 0 1375800 -491.12676 -491.12676 -5.051203 -6.5108052 -5.5382559 -3.1045478 -491.12676 0 1375900 -491.12676 -491.12676 -0.23595873 -0.23401061 0.24483003 -0.71869561 -491.12676 0 1376000 -491.12676 -491.12676 1.2591457 2.0779254 0.51799445 1.1815173 -491.12676 0 1376100 -491.12676 -491.12676 -0.056951434 -0.04772855 -0.046378231 -0.07674752 -491.12676 0 1376200 -491.12676 -491.12676 -0.0032475504 -0.0031130352 -0.0042846913 -0.0023449246 -491.12676 0 1376278 -491.12676 -491.12676 -0.00016836424 -0.0003399229 -0.00029876733 0.00013359753 -491.12676 0 Loop time of 23.4432 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.122013899 -491.12676228 -491.12676228 Force two-norm initial, final = 1.38269 6.35615e-07 Force max component initial, final = 1.18418 2.69137e-07 Final line search alpha, max atom move = 1 2.69137e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.904 | 20.904 | 20.904 | 0.0 | 89.17 Neigh | 0.90008 | 0.90008 | 0.90008 | 0.0 | 3.84 Comm | 0.46539 | 0.46539 | 0.46539 | 0.0 | 1.99 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.01 Other | | 1.172 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376278 -491.26172 -491.26172 -283.77208 668.31341 -152.5457 -1367.084 -491.26172 0 1376300 -491.26521 -491.26521 -15.358966 317.55367 -157.85727 -205.77329 -491.26521 0 1376400 -491.26579 -491.26579 1.9929698 1.3442454 6.9059985 -2.2713346 -491.26579 0 1376500 -491.2658 -491.2658 -0.12002127 0.85808492 -1.0355403 -0.18260842 -491.2658 0 1376600 -491.2658 -491.2658 0.41344519 1.1743266 -0.23566411 0.30167313 -491.2658 0 1376700 -491.2658 -491.2658 0.029023653 0.049958468 0.025651518 0.011460974 -491.2658 0 1376800 -491.2658 -491.2658 0.011019757 0.021266992 0.0023503802 0.0094418988 -491.2658 0 1376900 -491.2658 -491.2658 0.00035728816 0.0014493384 0.00048018919 -0.00085766315 -491.2658 0 1377000 -491.2658 -491.2658 4.0426367e-06 -7.7543444e-05 8.3141265e-05 6.530089e-06 -491.2658 0 1377100 -491.2658 -491.2658 -4.7101095e-08 -3.0665025e-08 8.2695549e-08 -1.9333381e-07 -491.2658 0 1377162 -491.2658 -491.2658 4.6215693e-09 1.2045919e-08 -6.4337419e-09 8.2525311e-09 -491.2658 0 Loop time of 29.8168 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.26172264 -491.265796818 -491.265796818 Force two-norm initial, final = 1.26433 1.50569e-11 Force max component initial, final = 1.08272 9.5358e-12 Final line search alpha, max atom move = 1 9.5358e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.328 | 27.328 | 27.328 | 0.0 | 91.65 Neigh | 0.63535 | 0.63535 | 0.63535 | 0.0 | 2.13 Comm | 0.56345 | 0.56345 | 0.56345 | 0.0 | 1.89 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.01 Other | | 1.288 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377162 -491.37837 -491.37837 -233.44564 546.26126 -120.36232 -1126.2359 -491.37837 0 1377200 -491.38096 -491.38096 12.743509 -1.0258328 13.080805 26.175555 -491.38096 0 1377300 -491.38119 -491.38119 2.2258551 7.9598634 -0.43743095 -0.84486703 -491.38119 0 1377400 -491.3812 -491.3812 2.6300985 4.0047854 1.160254 2.725256 -491.3812 0 1377500 -491.3812 -491.3812 0.13646585 0.18506141 0.15305448 0.071281658 -491.3812 0 1377600 -491.3812 -491.3812 -0.0016844463 -0.0026384938 -0.0043054127 0.0018905677 -491.3812 0 1377700 -491.3812 -491.3812 8.5173259e-07 6.8601779e-06 -1.8703153e-06 -2.4346648e-06 -491.3812 0 1377800 -491.3812 -491.3812 -2.4181918e-07 5.1721216e-08 -1.0735476e-07 -6.69824e-07 -491.3812 0 1377898 -491.3812 -491.3812 1.5989467e-09 5.8876946e-09 2.8269955e-09 -3.9178501e-09 -491.3812 0 Loop time of 24.88 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 = energy tolerance Energy initial, next-to-last, final = -491.378366104 -491.381196032 -491.381196032 Force two-norm initial, final = 1.04054 6.84637e-12 Force max component initial, final = 0.891805 4.66033e-12 Final line search alpha, max atom move = 1 4.66033e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.688 | 22.688 | 22.688 | 0.0 | 91.19 Neigh | 0.58021 | 0.58021 | 0.58021 | 0.0 | 2.33 Comm | 0.51187 | 0.51187 | 0.51187 | 0.0 | 2.06 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.01 Other | | 1.097 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377898 -491.46004 -491.46004 -163.35027 365.27714 -72.820269 -782.50768 -491.46004 0 1377900 -491.46017 -491.46017 -197.161 -325.05374 -205.16011 -61.269148 -491.46017 0 1378000 -491.46142 -491.46142 13.589485 -0.41610553 40.873139 0.31142104 -491.46142 0 1378100 -491.46144 -491.46144 1.0521308 4.8972676 8.2730702 -10.013945 -491.46144 0 1378200 -491.46144 -491.46144 0.014728597 -0.41481732 0.30478717 0.15421594 -491.46144 0 1378300 -491.46144 -491.46144 -1.8336504e-05 0.0037222631 0.010680653 -0.014457926 -491.46144 0 1378400 -491.46144 -491.46144 1.2118488e-06 -1.3185083e-05 -1.0331275e-06 1.7853757e-05 -491.46144 0 1378500 -491.46144 -491.46144 -2.2595626e-07 -2.6385137e-07 -1.5411429e-07 -2.5990311e-07 -491.46144 0 1378600 -491.46144 -491.46144 -7.196606e-09 -7.2746586e-09 -5.6396349e-09 -8.6755246e-09 -491.46144 0 1378643 -491.46144 -491.46144 -1.0212497e-08 -1.448413e-08 -9.0060957e-09 -7.1472654e-09 -491.46144 0 Loop time of 25.235 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 = -491.460042523 -491.461439305 -491.461439305 Force two-norm initial, final = 0.718276 1.55178e-11 Force max component initial, final = 0.619536 1.14644e-11 Final line search alpha, max atom move = 1 1.14644e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.969 | 22.969 | 22.969 | 0.0 | 91.02 Neigh | 0.70324 | 0.70324 | 0.70324 | 0.0 | 2.79 Comm | 0.33343 | 0.33343 | 0.33343 | 0.0 | 1.32 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.01 Other | | 1.228 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378643 -491.49744 -491.49744 -72.401989 146.62305 -13.495196 -350.33382 -491.49744 0 1378700 -491.49773 -491.49773 0.38499542 -14.507984 -34.816688 50.479659 -491.49773 0 1378800 -491.49775 -491.49775 -1.3939202 -1.57907 -1.7359889 -0.86670179 -491.49775 0 1378900 -491.49775 -491.49775 -0.33734749 -0.28109966 -0.24589914 -0.48504366 -491.49775 0 1379000 -491.49775 -491.49775 0.0476593 -0.18694383 0.78648088 -0.45655916 -491.49775 0 1379100 -491.49775 -491.49775 0.0016577172 -0.002390797 -0.0066221344 0.013986083 -491.49775 0 1379200 -491.49775 -491.49775 0.00030721034 0.00028391889 0.00030636243 0.00033134969 -491.49775 0 1379300 -491.49775 -491.49775 1.0965502e-06 -8.3824475e-07 7.3526297e-06 -3.2247344e-06 -491.49775 0 1379400 -491.49775 -491.49775 9.3609292e-08 2.665753e-08 2.728519e-08 2.2688516e-07 -491.49775 0 1379500 -491.49775 -491.49775 7.8789457e-08 8.8124369e-08 4.7908854e-08 1.0033515e-07 -491.49775 0 1379520 -491.49775 -491.49775 1.5620462e-08 5.7933368e-08 4.3934732e-09 -1.5465454e-08 -491.49775 0 Loop time of 29.4563 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.497435371 -491.49775003 -491.49775003 Force two-norm initial, final = 0.317591 5.40246e-11 Force max component initial, final = 0.277343 4.58579e-11 Final line search alpha, max atom move = 1 4.58579e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.667 | 26.667 | 26.667 | 0.0 | 90.53 Neigh | 0.58684 | 0.58684 | 0.58684 | 0.0 | 1.99 Comm | 0.63594 | 0.63594 | 0.63594 | 0.0 | 2.16 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.018356 | 0.018356 | 0.018356 | 0.0 | 0.06 Other | | 1.548 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9023 ave 9023 max 9023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379520 -491.48608 -491.48608 21.311959 -97.142903 50.098823 110.97996 -491.48608 0 1379600 -491.48615 -491.48615 1.9389624 2.6533721 1.3322434 1.8312717 -491.48615 0 1379700 -491.48615 -491.48615 -0.80914897 0.39665125 -0.04989138 -2.7742068 -491.48615 0 1379800 -491.48615 -491.48615 -0.47748916 0.19278458 -0.81522464 -0.81002743 -491.48615 0 1379900 -491.48615 -491.48615 -0.032224172 -0.067941199 0.12192973 -0.15066104 -491.48615 0 1380000 -491.48615 -491.48615 -0.080441379 -0.29764091 0.095109235 -0.038792465 -491.48615 0 1380100 -491.48615 -491.48615 -0.00028809263 0.00019405878 -0.00058291334 -0.00047542333 -491.48615 0 1380200 -491.48615 -491.48615 -1.6894429e-06 -3.6278855e-06 1.6088205e-06 -3.0492637e-06 -491.48615 0 1380300 -491.48615 -491.48615 9.5066758e-09 2.323927e-08 3.246591e-08 -2.7185153e-08 -491.48615 0 1380400 -491.48615 -491.48615 1.3490986e-08 3.2341693e-08 3.0556115e-09 5.0756546e-09 -491.48615 0 1380493 -491.48615 -491.48615 -4.1636538e-09 -6.2988041e-09 -6.2431061e-09 5.0948693e-11 -491.48615 0 Loop time of 32.2694 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.486081884 -491.486151721 -491.486151721 Force two-norm initial, final = 0.132334 7.60323e-12 Force max component initial, final = 0.0878538 4.98653e-12 Final line search alpha, max atom move = 1 4.98653e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.763 | 29.763 | 29.763 | 0.0 | 92.23 Neigh | 0.23301 | 0.23301 | 0.23301 | 0.0 | 0.72 Comm | 0.65481 | 0.65481 | 0.65481 | 0.0 | 2.03 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.0023103 | 0.0023103 | 0.0023103 | 0.0 | 0.01 Other | | 1.616 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 1380493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380493 -491.42763 -491.42763 120.27923 -326.31611 110.91962 576.23418 -491.42763 0 1380500 -491.42814 -491.42814 51.753107 -89.576582 16.231665 228.60424 -491.42814 0 1380600 -491.42839 -491.42839 2.3127753 -3.2577102 12.301452 -2.1054162 -491.42839 0 1380700 -491.4284 -491.4284 0.27432144 0.38897165 1.8876713 -1.4536786 -491.4284 0 1380800 -491.4284 -491.4284 -0.26390585 -0.14119303 -0.28788121 -0.36264333 -491.4284 0 1380877 -491.4284 -491.4284 0.0099663244 0.04089594 -0.024451373 0.013454407 -491.4284 0 Loop time of 13.0124 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 = energy tolerance Energy initial, next-to-last, final = -491.427628552 -491.428397717 -491.428397717 Force two-norm initial, final = 0.555055 4.21266e-05 Force max component initial, final = 0.456164 3.23815e-05 Final line search alpha, max atom move = 1 3.23815e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.852 | 11.852 | 11.852 | 0.0 | 91.08 Neigh | 0.40043 | 0.40043 | 0.40043 | 0.0 | 3.08 Comm | 0.1419 | 0.1419 | 0.1419 | 0.0 | 1.09 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.01 Other | | 0.6173 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 1380877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380877 -491.32951 -491.32951 202.07323 -535.00442 163.2419 977.9822 -491.32951 0 1380900 -491.33137 -491.33137 38.199411 56.873278 65.137297 -7.4123418 -491.33137 0 1381000 -491.33158 -491.33158 -3.2192041 -3.7243042 -1.7666308 -4.1666772 -491.33158 0 1381100 -491.33159 -491.33159 1.5066901 0.48994024 2.4217621 1.6083679 -491.33159 0 1381200 -491.33159 -491.33159 0.63174313 1.6119941 0.091486049 0.19174922 -491.33159 0 1381300 -491.33159 -491.33159 -0.0019527368 0.040037427 0.0064092621 -0.052304899 -491.33159 0 1381400 -491.33159 -491.33159 0.0033740281 0.0047421533 0.0038881335 0.0014917974 -491.33159 0 1381500 -491.33159 -491.33159 0.00014367656 0.00011659332 0.00016280754 0.00015162882 -491.33159 0 1381600 -491.33159 -491.33159 7.0958913e-06 1.5470318e-05 1.3032612e-05 -7.2152562e-06 -491.33159 0 1381700 -491.33159 -491.33159 -4.2760533e-09 6.4351156e-09 1.626881e-07 -1.8195138e-07 -491.33159 0 1381738 -491.33159 -491.33159 -7.516136e-09 7.363358e-09 -2.9920073e-08 8.307144e-12 -491.33159 0 Loop time of 29.2467 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.329506037 -491.331594263 -491.331594263 Force two-norm initial, final = 0.930662 2.54012e-11 Force max component initial, final = 0.774253 2.36876e-11 Final line search alpha, max atom move = 1 2.36876e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.666 | 26.666 | 26.666 | 0.0 | 91.18 Neigh | 0.79039 | 0.79039 | 0.79039 | 0.0 | 2.70 Comm | 0.58541 | 0.58541 | 0.58541 | 0.0 | 2.00 Output | 0.020935 | 0.020935 | 0.020935 | 0.0 | 0.07 Modify | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.08 Other | | 1.162 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381738 -491.20294 -491.20294 266.39034 -685.74573 199.98027 1284.9365 -491.20294 0 1381800 -491.20634 -491.20634 22.888352 -15.634838 -14.422686 98.722579 -491.20634 0 1381900 -491.2064 -491.2064 0.0007341997 0.9991036 -0.44774399 -0.54915701 -491.2064 0 1382000 -491.2064 -491.2064 0.09705137 -0.19367454 0.19095147 0.29387718 -491.2064 0 1382100 -491.2064 -491.2064 -0.020903309 0.056498073 0.094687985 -0.21389598 -491.2064 0 1382200 -491.2064 -491.2064 -0.04311352 -0.16033201 0.016173938 0.014817514 -491.2064 0 1382300 -491.2064 -491.2064 -0.00046012904 -0.00082724335 -0.00057615297 2.3009206e-05 -491.2064 0 1382400 -491.2064 -491.2064 -5.7721797e-06 1.1368212e-06 -9.6095964e-06 -8.843764e-06 -491.2064 0 1382420 -491.2064 -491.2064 -2.2026547e-05 -7.4409248e-05 1.3142381e-05 -4.8127748e-06 -491.2064 0 Loop time of 23.1456 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.202940991 -491.206404278 -491.206404278 Force two-norm initial, final = 1.21406 6.04799e-08 Force max component initial, final = 1.01739 5.89417e-08 Final line search alpha, max atom move = 1 5.89417e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.901 | 20.901 | 20.901 | 0.0 | 90.30 Neigh | 0.75955 | 0.75955 | 0.75955 | 0.0 | 3.28 Comm | 0.49416 | 0.49416 | 0.49416 | 0.0 | 2.14 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.01 Other | | 0.9887 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382420 -491.06052 -491.06052 299.16204 -780.79194 214.30237 1463.9757 -491.06052 0 1382500 -491.06486 -491.06486 -30.870918 -13.957142 0.66868223 -79.324295 -491.06486 0 1382600 -491.06491 -491.06491 -0.85572841 0.29878714 -0.29615078 -2.5698216 -491.06491 0 1382700 -491.06491 -491.06491 0.70774384 0.41472509 2.3082173 -0.59971087 -491.06491 0 1382800 -491.06491 -491.06491 -0.23745731 0.70337876 -1.1063151 -0.30943554 -491.06491 0 1382900 -491.06491 -491.06491 0.00056461453 0.00074549714 -0.00061217856 0.001560525 -491.06491 0 1383000 -491.06491 -491.06491 -0.00020191429 -0.0022551024 0.00082622382 0.00082313571 -491.06491 0 1383100 -491.06491 -491.06491 -7.2471002e-05 -0.00011918885 -6.6331163e-05 -3.1892987e-05 -491.06491 0 1383136 -491.06491 -491.06491 -4.5487811e-10 1.0682653e-05 -4.6500489e-06 -6.0339689e-06 -491.06491 0 Loop time of 24.3872 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.060519028 -491.064910531 -491.064910531 Force two-norm initial, final = 1.38146 1.54278e-08 Force max component initial, final = 1.15933 8.46377e-09 Final line search alpha, max atom move = 1 8.46377e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.135 | 22.135 | 22.135 | 0.0 | 90.77 Neigh | 0.7887 | 0.7887 | 0.7887 | 0.0 | 3.23 Comm | 0.43795 | 0.43795 | 0.43795 | 0.0 | 1.80 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 0.01 Other | | 1.023 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383136 -491.15547 -491.15547 -191.00788 15.687155 329.00026 -917.71107 -491.15547 0 1383200 -491.15717 -491.15717 -1.1765539 -108.07461 29.847264 74.697681 -491.15717 0 1383300 -491.15723 -491.15723 -1.8993193 1.1082155 -6.4086747 -0.39749867 -491.15723 0 1383400 -491.15723 -491.15723 0.918776 1.0561088 0.33724043 1.3629787 -491.15723 0 1383500 -491.15723 -491.15723 0.0058162 -0.014571963 0.0060836511 0.025936912 -491.15723 0 1383600 -491.15723 -491.15723 0.00017756957 0.00019339605 0.00016631662 0.00017299603 -491.15723 0 1383700 -491.15723 -491.15723 1.0248144e-08 -4.835312e-07 2.8802408e-07 2.2625155e-07 -491.15723 0 1383800 -491.15723 -491.15723 -1.3385417e-08 2.8691407e-08 -1.2279163e-08 -5.6568496e-08 -491.15723 0 1383873 -491.15723 -491.15723 -4.3068307e-09 -2.621639e-09 -8.76103e-09 -1.537823e-09 -491.15723 0 Loop time of 25.2828 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 = energy tolerance Energy initial, next-to-last, final = -491.155474031 -491.157232899 -491.157232899 Force two-norm initial, final = 0.809402 1.09483e-11 Force max component initial, final = 0.726876 6.93757e-12 Final line search alpha, max atom move = 1 6.93757e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.447 | 22.447 | 22.447 | 0.0 | 88.78 Neigh | 1.0767 | 1.0767 | 1.0767 | 0.0 | 4.26 Comm | 0.43777 | 0.43777 | 0.43777 | 0.0 | 1.73 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.001756 | 0.001756 | 0.001756 | 0.0 | 0.01 Other | | 1.319 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383873 -491.01725 -491.01725 291.47714 -826.70202 288.24413 1412.8893 -491.01725 0 1383900 -491.02086 -491.02086 30.047293 22.296478 31.154001 36.6914 -491.02086 0 1384000 -491.02131 -491.02131 -1.7385976 -1.8001012 -3.3889518 -0.026739619 -491.02131 0 1384100 -491.02131 -491.02131 -0.4112567 -1.5784069 -0.86002853 1.2046653 -491.02131 0 1384200 -491.02131 -491.02131 0.20399971 0.32558919 0.16023913 0.1261708 -491.02131 0 1384300 -491.02131 -491.02131 -0.093997154 -0.23112005 0.013213352 -0.064084763 -491.02131 0 1384400 -491.02131 -491.02131 -0.00064660392 0.00019720152 -0.0017191756 -0.00041783763 -491.02131 0 1384500 -491.02131 -491.02131 -1.681916e-05 -1.5854492e-05 -1.829201e-05 -1.6310978e-05 -491.02131 0 1384600 -491.02131 -491.02131 -7.9596061e-07 -4.1100071e-06 -3.2668879e-06 4.9890132e-06 -491.02131 0 1384700 -491.02131 -491.02131 4.674171e-09 -9.4293792e-09 3.3144088e-09 2.0137483e-08 -491.02131 0 1384705 -491.02131 -491.02131 1.9623529e-08 4.900342e-10 2.2950774e-08 3.5429779e-08 -491.02131 0 Loop time of 28.2932 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.017252686 -491.021313654 -491.021313654 Force two-norm initial, final = 1.36894 3.36849e-11 Force max component initial, final = 1.11895 2.80545e-11 Final line search alpha, max atom move = 1 2.80545e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.511 | 25.511 | 25.511 | 0.0 | 90.17 Neigh | 0.81027 | 0.81027 | 0.81027 | 0.0 | 2.86 Comm | 0.5396 | 0.5396 | 0.5396 | 0.0 | 1.91 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.01 Other | | 1.43 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384705 -490.88437 -490.88437 283.51826 -803.58319 265.15682 1388.9812 -490.88437 0 1384800 -490.88822 -490.88822 -13.69138 -9.8318373 -13.251245 -17.991057 -490.88822 0 1384900 -490.88822 -490.88822 0.2364647 0.74953627 -0.88809818 0.847956 -490.88822 0 1385000 -490.88822 -490.88822 0.56918665 0.065222943 0.51148096 1.130856 -490.88822 0 1385100 -490.88822 -490.88822 0.043449084 -0.18475524 -0.23278619 0.54788868 -490.88822 0 1385200 -490.88822 -490.88822 0.026703666 -0.0046158836 0.013177907 0.071548974 -490.88822 0 1385300 -490.88822 -490.88822 0.0001162761 0.00030290032 -0.00020192106 0.00024784904 -490.88822 0 1385400 -490.88822 -490.88822 2.2096529e-05 2.9630763e-05 3.5796011e-05 8.6281265e-07 -490.88822 0 1385432 -490.88822 -490.88822 -2.5434622e-06 -1.3553163e-05 7.9860192e-06 -2.0632427e-06 -490.88822 0 Loop time of 24.5832 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 = energy tolerance Energy initial, next-to-last, final = -490.884366397 -490.888223038 -490.888223038 Force two-norm initial, final = 1.33995 1.30787e-08 Force max component initial, final = 1.10021 1.07404e-08 Final line search alpha, max atom move = 1 1.07404e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.367 | 22.367 | 22.367 | 0.0 | 90.99 Neigh | 0.55153 | 0.55153 | 0.55153 | 0.0 | 2.24 Comm | 0.55495 | 0.55495 | 0.55495 | 0.0 | 2.26 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.022108 | 0.022108 | 0.022108 | 0.0 | 0.09 Other | | 1.087 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385432 -490.7635 -490.7635 262.48175 -727.82121 234.23393 1281.0325 -490.7635 0 1385500 -490.76662 -490.76662 -23.369689 -13.777634 -35.411387 -20.920047 -490.76662 0 1385600 -490.7667 -490.7667 -2.2667792 0.28746686 -3.2099397 -3.8778647 -490.7667 0 1385700 -490.7667 -490.7667 -1.2632706 0.90586429 -0.50022044 -4.1954556 -490.7667 0 1385800 -490.7667 -490.7667 0.13110548 0.26873668 0.18559521 -0.061015457 -490.7667 0 1385900 -490.7667 -490.7667 -0.0018637769 0.00015785532 -0.0027452802 -0.0030039058 -490.7667 0 1386000 -490.7667 -490.7667 0.00060959526 0.00083803689 0.0002401059 0.00075064299 -490.7667 0 1386100 -490.7667 -490.7667 -1.5373912e-05 -3.2529601e-05 -2.8938807e-07 -1.3302746e-05 -490.7667 0 1386200 -490.7667 -490.7667 -5.4407852e-08 -1.0043071e-07 9.9988967e-09 -7.2791745e-08 -490.7667 0 1386288 -490.7667 -490.7667 -1.2789257e-08 -5.3608124e-10 -1.4084532e-08 -2.3747159e-08 -490.7667 0 Loop time of 28.8773 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.763495183 -490.766700692 -490.766700692 Force two-norm initial, final = 1.22895 2.29694e-11 Force max component initial, final = 1.01489 1.88113e-11 Final line search alpha, max atom move = 1 1.88113e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.611 | 26.611 | 26.611 | 0.0 | 92.15 Neigh | 0.39397 | 0.39397 | 0.39397 | 0.0 | 1.36 Comm | 0.6123 | 0.6123 | 0.6123 | 0.0 | 2.12 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 0.01 Other | | 1.257 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386288 -490.66112 -490.66112 228.48016 -613.93499 196.42168 1102.9538 -490.66112 0 1386300 -490.66296 -490.66296 120.74318 -140.09959 381.13192 121.1972 -490.66296 0 1386400 -490.66341 -490.66341 0.36547143 -14.811642 -2.1324989 18.040555 -490.66341 0 1386500 -490.66343 -490.66343 5.404636 13.111778 -1.4563724 4.5585026 -490.66343 0 1386600 -490.66343 -490.66343 4.1984584 2.1333072 6.3529636 4.1091043 -490.66343 0 1386700 -490.66344 -490.66344 -1.5536386 -0.95553285 -1.0599494 -2.6454335 -490.66344 0 1386800 -490.66344 -490.66344 -0.017051574 -0.045635349 0.016962304 -0.022481678 -490.66344 0 1386900 -490.66344 -490.66344 -0.0046383315 -0.0029697889 0.0087002241 -0.01964543 -490.66344 0 1387000 -490.66344 -490.66344 -0.0053696862 -0.0053470393 -0.0054188317 -0.0053431875 -490.66344 0 1387100 -490.66344 -490.66344 6.2780516e-08 -3.319261e-09 9.486149e-08 9.6799319e-08 -490.66344 0 1387198 -490.66344 -490.66344 6.2444895e-09 3.0497755e-09 3.5571132e-09 1.212658e-08 -490.66344 0 Loop time of 31.0088 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.661116375 -490.663436277 -490.663436277 Force two-norm initial, final = 1.05195 1.17869e-11 Force max component initial, final = 0.873957 9.60792e-12 Final line search alpha, max atom move = 1 9.60792e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.141 | 28.141 | 28.141 | 0.0 | 90.75 Neigh | 0.82506 | 0.82506 | 0.82506 | 0.0 | 2.66 Comm | 0.73166 | 0.73166 | 0.73166 | 0.0 | 2.36 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.07 Modify | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 0.01 Other | | 1.288 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71166 ave 71166 max 71166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71166 Ave neighs/atom = 613.5 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387198 -490.58189 -490.58189 177.76617 -472.68682 150.66626 855.31907 -490.58189 0 1387200 -490.58205 -490.58205 160.03293 292.633 162.26587 25.19992 -490.58205 0 1387300 -490.58328 -490.58328 12.287811 4.7736976 26.748186 5.3415487 -490.58328 0 1387400 -490.58329 -490.58329 -3.4309976 -1.2871371 -4.8944035 -4.1114521 -490.58329 0 1387500 -490.58329 -490.58329 -0.072773209 -0.35980789 -0.032797436 0.1742857 -490.58329 0 1387600 -490.58329 -490.58329 -0.025783565 0.43544689 -0.42599174 -0.086805853 -490.58329 0 1387700 -490.58329 -490.58329 -0.042551732 -0.04867719 -0.038861462 -0.040116545 -490.58329 0 1387800 -490.58329 -490.58329 -3.6507933e-05 -0.00011854824 6.5882975e-05 -5.6858539e-05 -490.58329 0 1387900 -490.58329 -490.58329 -6.9841452e-06 -1.0013519e-05 -3.6080691e-05 2.5141774e-05 -490.58329 0 1388000 -490.58329 -490.58329 5.7280356e-08 3.7146823e-07 -4.9224505e-07 2.9261789e-07 -490.58329 0 1388025 -490.58329 -490.58329 9.9538663e-10 -5.8627751e-09 8.3253169e-09 5.2361802e-10 -490.58329 0 Loop time of 28.2059 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.581893004 -490.583288762 -490.583288762 Force two-norm initial, final = 0.814461 1.6619e-11 Force max component initial, final = 0.677839 6.59812e-12 Final line search alpha, max atom move = 1 6.59812e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.597 | 25.597 | 25.597 | 0.0 | 90.75 Neigh | 0.81087 | 0.81087 | 0.81087 | 0.0 | 2.87 Comm | 0.63188 | 0.63188 | 0.63188 | 0.0 | 2.24 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.0020366 | 0.0020366 | 0.0020366 | 0.0 | 0.01 Other | | 1.163 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71126 ave 71126 max 71126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71126 Ave neighs/atom = 613.155 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388025 -490.52892 -490.52892 122.00025 -313.34728 101.36921 577.97881 -490.52892 0 1388100 -490.52955 -490.52955 -7.2077905 0.97175209 -6.6210991 -15.974025 -490.52955 0 1388200 -490.52955 -490.52955 -1.1307721 0.90795367 -2.2620232 -2.0382467 -490.52955 0 1388300 -490.52956 -490.52956 -0.58279755 -1.2003533 1.1880846 -1.736124 -490.52956 0 1388400 -490.52956 -490.52956 0.077840873 0.94092921 -0.095481732 -0.61192486 -490.52956 0 1388500 -490.52956 -490.52956 0.05130121 0.0361447 0.065349373 0.052409557 -490.52956 0 1388600 -490.52956 -490.52956 -0.00046210838 -0.00051159431 -0.00028809481 -0.00058663604 -490.52956 0 1388700 -490.52956 -490.52956 8.0129427e-05 -0.00014629223 0.00023204628 0.00015463423 -490.52956 0 1388800 -490.52956 -490.52956 -1.6175439e-08 -3.2561509e-08 -4.1845147e-09 -1.1780294e-08 -490.52956 0 1388898 -490.52956 -490.52956 -3.8260367e-08 -4.0383124e-08 -5.3977383e-08 -2.0420593e-08 -490.52956 0 Loop time of 29.4474 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.528919244 -490.529555242 -490.529555242 Force two-norm initial, final = 0.547991 5.68034e-11 Force max component initial, final = 0.458102 4.27836e-11 Final line search alpha, max atom move = 1 4.27836e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.063 | 27.063 | 27.063 | 0.0 | 91.90 Neigh | 0.32807 | 0.32807 | 0.32807 | 0.0 | 1.11 Comm | 0.77334 | 0.77334 | 0.77334 | 0.0 | 2.63 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0020397 | 0.0020397 | 0.0020397 | 0.0 | 0.01 Other | | 1.281 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 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 : 1388898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388898 -490.5041 -490.5041 58.85433 -145.54224 49.671451 272.43378 -490.5041 0 1388900 -490.50412 -490.50412 52.333809 97.817693 53.396903 5.7868303 -490.50412 0 1389000 -490.50425 -490.50425 -2.1929026 -0.4684068 1.3681616 -7.4784627 -490.50425 0 1389100 -490.50425 -490.50425 0.76770331 1.895226 0.5277586 -0.11987464 -490.50425 0 1389200 -490.50425 -490.50425 -0.0012023122 -0.00062719208 -0.0019649814 -0.0010147631 -490.50425 0 1389300 -490.50425 -490.50425 -6.1281433e-05 -2.3820386e-05 -3.0322505e-05 -0.00012970141 -490.50425 0 1389400 -490.50425 -490.50425 1.1290581e-07 1.7740173e-07 1.4698024e-07 1.4335453e-08 -490.50425 0 1389467 -490.50425 -490.50425 2.2800309e-09 1.2373975e-09 3.3303039e-09 2.2723914e-09 -490.50425 0 Loop time of 19.1144 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.504099849 -490.504251861 -490.504251861 Force two-norm initial, final = 0.258453 4.70164e-12 Force max component initial, final = 0.215947 2.63984e-12 Final line search alpha, max atom move = 1 2.63984e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.655 | 17.655 | 17.655 | 0.0 | 92.37 Neigh | 0.23757 | 0.23757 | 0.23757 | 0.0 | 1.24 Comm | 0.31453 | 0.31453 | 0.31453 | 0.0 | 1.65 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.01 Other | | 0.9056 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71122 ave 71122 max 71122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71122 Ave neighs/atom = 613.121 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 : 1389467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389467 -490.50825 -490.50825 -4.8639825 28.137334 -3.9992401 -38.730041 -490.50825 0 1389500 -490.50826 -490.50826 3.0401682 1.8261859 0.65480114 6.6395176 -490.50826 0 1389600 -490.50827 -490.50827 4.1319267 3.6734891 5.199397 3.522894 -490.50827 0 1389700 -490.50827 -490.50827 -0.38066621 -0.62367069 0.00082220569 -0.51915016 -490.50827 0 1389800 -490.50827 -490.50827 -0.42912595 -0.5588572 -0.14565617 -0.58286446 -490.50827 0 1389900 -490.50827 -490.50827 -0.0010008086 0.0043672071 0.013814322 -0.021183955 -490.50827 0 1390000 -490.50827 -490.50827 -5.4396959e-06 3.0655199e-05 3.6312818e-05 -8.3287105e-05 -490.50827 0 1390100 -490.50827 -490.50827 -2.5562407e-07 -4.0222198e-06 4.1155575e-06 -8.6020991e-07 -490.50827 0 1390200 -490.50827 -490.50827 1.6388e-07 -8.1140974e-08 1.1762854e-07 4.5515243e-07 -490.50827 0 1390226 -490.50827 -490.50827 6.768919e-09 1.1804472e-08 3.0188568e-09 5.4834286e-09 -490.50827 0 Loop time of 25.1876 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.5082488 -490.508266243 -490.508266243 Force two-norm initial, final = 0.0454962 1.70444e-11 Force max component initial, final = 0.0307009 9.35718e-12 Final line search alpha, max atom move = 1 9.35718e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.238 | 23.238 | 23.238 | 0.0 | 92.26 Neigh | 0.096729 | 0.096729 | 0.096729 | 0.0 | 0.38 Comm | 0.45006 | 0.45006 | 0.45006 | 0.0 | 1.79 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.09 Other | | 1.38 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71130 ave 71130 max 71130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71130 Ave neighs/atom = 613.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390226 -490.54121 -490.54121 -70.002213 194.75179 -58.47048 -346.28795 -490.54121 0 1390300 -490.54145 -490.54145 -5.286094 -4.5499187 -3.8030646 -7.5052987 -490.54145 0 1390400 -490.54145 -490.54145 0.15773036 -0.31879304 0.20933887 0.58264524 -490.54145 0 1390500 -490.54145 -490.54145 -0.13038722 -0.58267172 -0.065993439 0.25750351 -490.54145 0 1390600 -490.54145 -490.54145 0.12797856 0.38670027 0.30245403 -0.30521862 -490.54145 0 1390700 -490.54145 -490.54145 -0.0087958546 -0.020204392 -0.051516878 0.045333707 -490.54145 0 1390800 -490.54145 -490.54145 -9.2331678e-06 -6.0086741e-05 -0.0011620754 0.0011944627 -490.54145 0 1390900 -490.54145 -490.54145 1.2821664e-06 6.7333544e-07 3.3219213e-06 -1.487575e-07 -490.54145 0 1390971 -490.54145 -490.54145 -5.6114714e-07 -5.596706e-07 -5.2603562e-07 -5.9773521e-07 -490.54145 0 Loop time of 24.9637 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 = -490.541207481 -490.54145329 -490.54145329 Force two-norm initial, final = 0.331386 1.13906e-09 Force max component initial, final = 0.274498 4.73831e-10 Final line search alpha, max atom move = 1 4.73831e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.972 | 22.972 | 22.972 | 0.0 | 92.02 Neigh | 0.24212 | 0.24212 | 0.24212 | 0.0 | 0.97 Comm | 0.50818 | 0.50818 | 0.50818 | 0.0 | 2.04 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.01 Other | | 1.239 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390971 -490.60184 -490.60184 -129.76815 356.33933 -109.0047 -636.63908 -490.60184 0 1391000 -490.60259 -490.60259 5.2824002 -14.355249 11.195425 19.007024 -490.60259 0 1391100 -490.60264 -490.60264 -3.4184784 -6.062964 -1.4092016 -2.7832695 -490.60264 0 1391200 -490.60264 -490.60264 0.056519216 -0.029208282 -0.14263845 0.34140438 -490.60264 0 1391300 -490.60264 -490.60264 0.011811616 0.016053162 0.0068881756 0.012493511 -490.60264 0 1391400 -490.60264 -490.60264 6.4542688e-07 -2.2746429e-06 5.6052627e-06 -1.3943392e-06 -490.60264 0 1391500 -490.60264 -490.60264 -1.654893e-08 3.2126894e-07 -4.2119283e-07 5.02771e-08 -490.60264 0 1391573 -490.60264 -490.60264 -1.42111e-08 -7.7516397e-10 -8.0003292e-09 -3.3857806e-08 -490.60264 0 Loop time of 20.562 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 = -490.601843496 -490.602643368 -490.602643368 Force two-norm initial, final = 0.607606 2.93131e-11 Force max component initial, final = 0.504631 2.68388e-11 Final line search alpha, max atom move = 1 2.68388e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.427 | 18.427 | 18.427 | 0.0 | 89.62 Neigh | 0.56555 | 0.56555 | 0.56555 | 0.0 | 2.75 Comm | 0.4357 | 0.4357 | 0.4357 | 0.0 | 2.12 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.01 Other | | 1.132 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 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 : 1391573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391573 -490.68786 -490.68786 -183.75931 501.1156 -157.14645 -895.24707 -490.68786 0 1391600 -490.68933 -490.68933 11.042726 98.057685 -49.333104 -15.596403 -490.68933 0 1391700 -490.68946 -490.68946 -4.4302365 -3.10145 4.9881885 -15.177448 -490.68946 0 1391800 -490.68946 -490.68946 -1.0962906 -1.7670905 -2.0491305 0.52734915 -490.68946 0 1391900 -490.68946 -490.68946 0.20046638 -0.12346727 1.1091709 -0.38430445 -490.68946 0 1392000 -490.68946 -490.68946 -0.055831281 -0.048138108 0.011912797 -0.13126853 -490.68946 0 1392100 -490.68946 -490.68946 -0.0012367865 -0.0016738063 -0.0011060792 -0.00093047396 -490.68946 0 1392200 -490.68946 -490.68946 0.00054045046 0.00055755854 -9.0032914e-06 0.0010727961 -490.68946 0 1392300 -490.68946 -490.68946 1.2567565e-06 1.6346339e-06 1.4264795e-06 7.0915589e-07 -490.68946 0 1392355 -490.68946 -490.68946 1.1085647e-08 1.1860697e-08 -2.3618484e-09 2.3758093e-08 -490.68946 0 Loop time of 26.6391 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.687864454 -490.689457744 -490.689457744 Force two-norm initial, final = 0.854688 2.40765e-11 Force max component initial, final = 0.709552 1.88316e-11 Final line search alpha, max atom move = 1 1.88316e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.036 | 24.036 | 24.036 | 0.0 | 90.23 Neigh | 0.62127 | 0.62127 | 0.62127 | 0.0 | 2.33 Comm | 0.73669 | 0.73669 | 0.73669 | 0.0 | 2.77 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.001828 | 0.001828 | 0.001828 | 0.0 | 0.01 Other | | 1.243 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392355 -490.79573 -490.79573 -226.10208 625.49727 -197.29968 -1106.5038 -490.79573 0 1392400 -490.79813 -490.79813 84.896979 48.129851 138.68609 67.874999 -490.79813 0 1392500 -490.79822 -490.79822 -0.97347438 0.0053643469 0.63714575 -3.5629332 -490.79822 0 1392600 -490.79822 -490.79822 -0.082291842 -1.1067703 -0.71648527 1.5763801 -490.79822 0 1392700 -490.79822 -490.79822 0.081312561 0.36020423 0.23678688 -0.35305343 -490.79822 0 1392800 -490.79822 -490.79822 -0.067223002 -0.062407498 -0.20992888 0.070667376 -490.79822 0 1392845 -490.79822 -490.79822 0.031119007 0.030555448 -0.05823388 0.12103545 -490.79822 0 Loop time of 16.8854 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.79573312 -490.79822152 -490.79822152 Force two-norm initial, final = 1.05928 0.000110003 Force max component initial, final = 0.876878 9.59277e-05 Final line search alpha, max atom move = 1 9.59277e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.173 | 15.173 | 15.173 | 0.0 | 89.86 Neigh | 0.76085 | 0.76085 | 0.76085 | 0.0 | 4.51 Comm | 0.33466 | 0.33466 | 0.33466 | 0.0 | 1.98 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.01 Other | | 0.6158 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392845 -490.9203 -490.9203 -259.32461 715.46837 -235.03466 -1258.4075 -490.9203 0 1392900 -490.92344 -490.92344 -44.468643 -83.758867 47.031446 -96.678507 -490.92344 0 1393000 -490.92358 -490.92358 -1.7952356 -6.5243236 9.9604095 -8.8217928 -490.92358 0 1393100 -490.92359 -490.92359 -0.69746072 -1.5469923 -1.3435356 0.79814575 -490.92359 0 1393200 -490.92359 -490.92359 -2.0432291 -1.83034 -2.1599805 -2.1393668 -490.92359 0 1393300 -490.92359 -490.92359 -0.0060286038 -0.0085299127 -0.0085141728 -0.0010417258 -490.92359 0 1393400 -490.92359 -490.92359 7.5341397e-05 -0.00086454487 0.00074208564 0.00034848342 -490.92359 0 1393500 -490.92359 -490.92359 2.3217445e-05 0.00010451856 1.9890744e-05 -5.4756969e-05 -490.92359 0 1393600 -490.92359 -490.92359 -1.1349527e-07 4.197883e-08 -1.9131981e-07 -1.9114482e-07 -490.92359 0 1393700 -490.92359 -490.92359 1.8862772e-08 2.9378539e-08 8.8355641e-09 1.8374214e-08 -490.92359 0 1393721 -490.92359 -490.92359 6.9639859e-09 -1.051643e-08 2.7057814e-08 4.3505735e-09 -490.92359 0 Loop time of 30.4954 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 = energy tolerance Energy initial, next-to-last, final = -490.920296923 -490.923590333 -490.923590333 Force two-norm initial, final = 1.20793 2.35963e-11 Force max component initial, final = 0.997102 2.14382e-11 Final line search alpha, max atom move = 1 2.14382e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.268 | 27.268 | 27.268 | 0.0 | 89.42 Neigh | 1.2966 | 1.2966 | 1.2966 | 0.0 | 4.25 Comm | 0.53898 | 0.53898 | 0.53898 | 0.0 | 1.77 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.07 Modify | 0.022489 | 0.022489 | 0.022489 | 0.0 | 0.07 Other | | 1.349 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393721 -491.05451 -491.05451 -281.95676 767.63286 -263.249 -1350.2541 -491.05451 0 1393800 -491.05832 -491.05832 -11.500032 -23.658054 -1.0716868 -9.7703539 -491.05832 0 1393900 -491.05834 -491.05834 -1.9846803 -1.6803129 -0.75943722 -3.5142909 -491.05834 0 1394000 -491.05834 -491.05834 -1.6324738 -1.1741524 -4.9692455 1.2459765 -491.05834 0 1394100 -491.05834 -491.05834 -0.022909313 -0.032418982 -0.021130971 -0.015177987 -491.05834 0 1394200 -491.05834 -491.05834 -7.5378838e-05 -0.0003121621 -0.00049746899 0.00058349458 -491.05834 0 1394300 -491.05834 -491.05834 6.4707349e-09 4.0506663e-08 1.2530237e-07 -1.4639682e-07 -491.05834 0 1394400 -491.05834 -491.05834 -5.9428916e-09 7.6428937e-09 -3.2970939e-09 -2.2174474e-08 -491.05834 0 1394453 -491.05834 -491.05834 -2.0479847e-10 -1.1198563e-08 -1.3621861e-08 2.4206029e-08 -491.05834 0 Loop time of 25.0927 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.054510161 -491.058337988 -491.058337988 Force two-norm initial, final = 1.29698 2.46255e-11 Force max component initial, final = 1.06969 1.91791e-11 Final line search alpha, max atom move = 1 1.91791e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.693 | 22.693 | 22.693 | 0.0 | 90.44 Neigh | 0.89356 | 0.89356 | 0.89356 | 0.0 | 3.56 Comm | 0.37012 | 0.37012 | 0.37012 | 0.0 | 1.48 Output | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.08 Modify | 0.0017807 | 0.0017807 | 0.0017807 | 0.0 | 0.01 Other | | 1.113 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394453 -491.18935 -491.18935 -276.68712 780.14254 -276.82953 -1333.3744 -491.18935 0 1394500 -491.19304 -491.19304 26.750515 85.798661 -0.53477967 -5.0123367 -491.19304 0 1394600 -491.1932 -491.1932 -18.148988 -25.134743 -16.489367 -12.822853 -491.1932 0 1394700 -491.1932 -491.1932 0.90182342 -0.3818888 3.1352546 -0.047895516 -491.1932 0 1394800 -491.1932 -491.1932 0.098104204 -0.31806528 0.26711331 0.34526458 -491.1932 0 1394900 -491.1932 -491.1932 -0.24524559 -0.39447645 -0.26749898 -0.073761352 -491.1932 0 1394981 -491.1932 -491.1932 -0.0047973702 0.0056709407 -0.00072245639 -0.019340595 -491.1932 0 Loop time of 18.3629 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.189349781 -491.193201835 -491.193201835 Force two-norm initial, final = 1.29207 2.39358e-05 Force max component initial, final = 1.05612 1.53214e-05 Final line search alpha, max atom move = 1 1.53214e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.172 | 16.172 | 16.172 | 0.0 | 88.07 Neigh | 0.81817 | 0.81817 | 0.81817 | 0.0 | 4.46 Comm | 0.40283 | 0.40283 | 0.40283 | 0.0 | 2.19 Output | 0.016607 | 0.016607 | 0.016607 | 0.0 | 0.09 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.01 Other | | 0.9521 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394981 -491.3139 -491.3139 -253.07463 734.97811 -277.8065 -1216.3955 -491.3139 0 1395000 -491.31665 -491.31665 -301.079 -425.1663 -423.94478 -54.12591 -491.31665 0 1395100 -491.31719 -491.31719 0.42368545 0.6611945 0.81444427 -0.20458244 -491.31719 0 1395200 -491.31719 -491.31719 -0.59021104 -0.94075392 0.19059154 -1.0204707 -491.31719 0 1395300 -491.31719 -491.31719 -0.015264103 -0.026081623 -0.03119132 0.011480633 -491.31719 0 1395400 -491.31719 -491.31719 0.0036911189 0.0033137891 0.0042162293 0.0035433382 -491.31719 0 1395500 -491.31719 -491.31719 -8.8371225e-07 -1.9763095e-06 -1.7126154e-06 1.0377881e-06 -491.31719 0 1395600 -491.31719 -491.31719 -2.1019438e-09 5.1282783e-09 6.2822663e-09 -1.7716376e-08 -491.31719 0 1395663 -491.31719 -491.31719 1.5049569e-08 3.6345509e-08 2.1790256e-08 -1.2987058e-08 -491.31719 0 Loop time of 23.2314 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.313902899 -491.317189992 -491.317189992 Force two-norm initial, final = 1.19167 3.61124e-11 Force max component initial, final = 0.96329 2.87694e-11 Final line search alpha, max atom move = 1 2.87694e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.162 | 21.162 | 21.162 | 0.0 | 91.09 Neigh | 0.46299 | 0.46299 | 0.46299 | 0.0 | 1.99 Comm | 0.4286 | 0.4286 | 0.4286 | 0.0 | 1.84 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.01 Other | | 1.176 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395663 -491.416 -491.416 -204.61986 631.09027 -260.78942 -984.16042 -491.416 0 1395700 -491.41806 -491.41806 -25.359084 -9.2661489 -43.176238 -23.634863 -491.41806 0 1395800 -491.41822 -491.41822 0.92611677 0.92142044 0.59833182 1.258598 -491.41822 0 1395900 -491.41822 -491.41822 0.48579449 1.382604 -0.33369838 0.40847781 -491.41822 0 1396000 -491.41822 -491.41822 -0.06274381 -0.13737101 -0.17007934 0.11921892 -491.41822 0 1396100 -491.41822 -491.41822 -0.072288491 -0.087408577 -0.096074522 -0.033382375 -491.41822 0 1396200 -491.41822 -491.41822 0.0052296819 0.0088317158 -0.001436894 0.008294224 -491.41822 0 1396300 -491.41822 -491.41822 0.00043530785 0.00035742823 0.00084213758 0.00010635775 -491.41822 0 1396400 -491.41822 -491.41822 -1.3308622e-05 -1.7327038e-05 -3.6469449e-05 1.3870622e-05 -491.41822 0 1396500 -491.41822 -491.41822 -5.006304e-08 -1.7251653e-07 -1.7779274e-07 2.0012015e-07 -491.41822 0 1396585 -491.41822 -491.41822 4.8567104e-09 -1.6233035e-09 1.1843513e-08 4.3499214e-09 -491.41822 0 Loop time of 31.4799 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.415999097 -491.418219871 -491.418219871 Force two-norm initial, final = 0.984868 1.74666e-11 Force max component initial, final = 0.779253 9.37781e-12 Final line search alpha, max atom move = 1 9.37781e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.784 | 28.784 | 28.784 | 0.0 | 91.44 Neigh | 0.80553 | 0.80553 | 0.80553 | 0.0 | 2.56 Comm | 0.77068 | 0.77068 | 0.77068 | 0.0 | 2.45 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.022437 | 0.022437 | 0.022437 | 0.0 | 0.07 Other | | 1.097 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396585 -491.48372 -491.48372 -135.20808 472.69561 -226.09821 -652.22163 -491.48372 0 1396600 -491.48453 -491.48453 -23.754776 -108.64723 9.6069833 27.775923 -491.48453 0 1396700 -491.48473 -491.48473 -2.8067191 -0.56944282 4.6509258 -12.50164 -491.48473 0 1396800 -491.48473 -491.48473 1.7781099 1.612666 1.5767323 2.1449315 -491.48473 0 1396900 -491.48473 -491.48473 -0.32386496 -0.29870571 0.10897945 -0.78186863 -491.48473 0 1397000 -491.48473 -491.48473 0.082484338 0.42621366 0.3099019 -0.48866255 -491.48473 0 1397100 -491.48473 -491.48473 -0.010642827 0.02605545 -0.032480413 -0.025503518 -491.48473 0 1397200 -491.48473 -491.48473 -5.8906371e-06 0.00037892614 -0.0010794212 0.00068282316 -491.48473 0 1397300 -491.48473 -491.48473 -0.00018020906 -0.00039443176 -0.00010782845 -3.8366974e-05 -491.48473 0 1397400 -491.48473 -491.48473 1.8249778e-08 -3.2144811e-08 5.6608861e-08 3.0285283e-08 -491.48473 0 1397500 -491.48473 -491.48473 -1.2309188e-08 -3.2564207e-09 -3.5383673e-08 1.7125291e-09 -491.48473 0 1397508 -491.48473 -491.48473 -1.6161418e-09 1.100122e-08 -3.1883058e-09 -1.266134e-08 -491.48473 0 Loop time of 31.3732 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.483723558 -491.484733627 -491.484733627 Force two-norm initial, final = 0.685752 1.39282e-11 Force max component initial, final = 0.516361 1.00248e-11 Final line search alpha, max atom move = 1 1.00248e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.61 | 28.61 | 28.61 | 0.0 | 91.19 Neigh | 0.52147 | 0.52147 | 0.52147 | 0.0 | 1.66 Comm | 0.61445 | 0.61445 | 0.61445 | 0.0 | 1.96 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 0.01 Other | | 1.625 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397508 -491.50756 -491.50756 -47.267091 263.16388 -176.64115 -228.324 -491.50756 0 1397600 -491.50773 -491.50773 -0.88030713 2.3078881 -3.8413791 -1.1074304 -491.50773 0 1397700 -491.50773 -491.50773 0.043452257 0.03870631 0.21899803 -0.12734757 -491.50773 0 1397800 -491.50773 -491.50773 -0.010877876 -0.013036968 -0.019863367 0.00026670812 -491.50773 0 1397900 -491.50773 -491.50773 -1.1415743e-05 -0.0027533928 -0.00051673524 0.0032358808 -491.50773 0 1398000 -491.50773 -491.50773 -2.9740022e-08 -1.8281839e-07 7.488166e-08 1.8716666e-08 -491.50773 0 1398067 -491.50773 -491.50773 -5.2645996e-09 -5.2846487e-09 -9.8874448e-09 -6.2170515e-10 -491.50773 0 Loop time of 19.0881 on 1 procs for 559 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 = -491.507562916 -491.507731894 -491.507731894 Force two-norm initial, final = 0.317185 1.43528e-11 Force max component initial, final = 0.208329 7.82764e-12 Final line search alpha, max atom move = 1 7.82764e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.195 | 17.195 | 17.195 | 0.0 | 90.08 Neigh | 0.32809 | 0.32809 | 0.32809 | 0.0 | 1.72 Comm | 0.42945 | 0.42945 | 0.42945 | 0.0 | 2.25 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.037998 | 0.037998 | 0.037998 | 0.0 | 0.20 Other | | 1.097 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 1398067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398067 -491.48274 -491.48274 49.573175 24.889217 -115.42186 239.25216 -491.48274 0 1398100 -491.4829 -491.4829 24.456696 26.467212 19.039383 27.863494 -491.4829 0 1398200 -491.48291 -491.48291 1.1588169 1.5214691 2.0110506 -0.05606906 -491.48291 0 1398300 -491.48291 -491.48291 1.7141205 1.3158925 0.61882804 3.2076409 -491.48291 0 1398400 -491.48291 -491.48291 0.94982451 1.4706464 0.57918327 0.79964391 -491.48291 0 1398500 -491.48291 -491.48291 -0.47514623 -0.75334911 0.066926233 -0.7390158 -491.48291 0 1398600 -491.48291 -491.48291 -0.037468571 0.2189167 -0.18380296 -0.14751946 -491.48291 0 1398700 -491.48291 -491.48291 -0.019109821 -0.06393843 -0.016565805 0.023174771 -491.48291 0 1398800 -491.48291 -491.48291 0.015190846 -0.02528058 0.040460082 0.030393037 -491.48291 0 1398900 -491.48291 -491.48291 -2.037864e-07 8.8596669e-07 -1.7638428e-06 2.6651687e-07 -491.48291 0 1399000 -491.48291 -491.48291 -2.4978001e-08 -6.8418678e-08 4.7409009e-08 -5.3924333e-08 -491.48291 0 1399100 -491.48291 -491.48291 -3.4767185e-09 -4.1063861e-09 1.1535106e-09 -7.4772801e-09 -491.48291 0 1399147 -491.48291 -491.48291 -1.403859e-09 -3.4182649e-10 -2.6030938e-09 -1.2666567e-09 -491.48291 0 Loop time of 36.1647 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 = energy tolerance Energy initial, next-to-last, final = -491.48274238 -491.482908808 -491.482908808 Force two-norm initial, final = 0.224266 4.01622e-12 Force max component initial, final = 0.189394 2.06077e-12 Final line search alpha, max atom move = 1 2.06077e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.453 | 33.453 | 33.453 | 0.0 | 92.50 Neigh | 0.28276 | 0.28276 | 0.28276 | 0.0 | 0.78 Comm | 0.83426 | 0.83426 | 0.83426 | 0.0 | 2.31 Output | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.00 Modify | 0.022966 | 0.022966 | 0.022966 | 0.0 | 0.06 Other | | 1.571 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399147 -491.41055 -491.41055 150.99898 -211.61823 -49.697815 714.31298 -491.41055 0 1399200 -491.41163 -491.41163 1.2374473 -2.2282088 -9.6904041 15.630955 -491.41163 0 1399300 -491.41167 -491.41167 -2.3294456 -2.0480622 -0.98886606 -3.9514085 -491.41167 0 1399400 -491.41167 -491.41167 1.0087617 1.3692847 1.1305968 0.52640372 -491.41167 0 1399500 -491.41167 -491.41167 0.10421481 2.1922825 -0.81962194 -1.0600162 -491.41167 0 1399600 -491.41167 -491.41167 0.0018272038 0.26168301 -0.056975545 -0.19922585 -491.41167 0 1399700 -491.41167 -491.41167 0.28332856 0.48993108 0.07704697 0.28300765 -491.41167 0 1399800 -491.41167 -491.41167 0.019586143 0.046367446 -0.021150479 0.033541463 -491.41167 0 1399893 -491.41167 -491.41167 -0.0038972516 -0.015154017 -0.013315326 0.016777588 -491.41167 0 Loop time of 25.7204 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.410549277 -491.411672709 -491.411672709 Force two-norm initial, final = 0.622593 3.0269e-05 Force max component initial, final = 0.565473 1.32804e-05 Final line search alpha, max atom move = 1 1.32804e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.133 | 23.133 | 23.133 | 0.0 | 89.94 Neigh | 0.68843 | 0.68843 | 0.68843 | 0.0 | 2.68 Comm | 0.56983 | 0.56983 | 0.56983 | 0.0 | 2.22 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 0.01 Other | | 1.327 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 1399893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399893 -491.29813 -491.29813 234.62951 -431.18674 8.8120855 1126.2632 -491.29813 0 1399900 -491.29993 -491.29993 251.17008 192.40474 53.110401 507.9951 -491.29993 0 1400000 -491.30081 -491.30081 -3.8882137 -9.9220098 1.4387615 -3.1813929 -491.30081 0 1400100 -491.30081 -491.30081 0.4865897 1.9939024 -1.1257083 0.59157509 -491.30081 0 1400200 -491.30081 -491.30081 0.25331604 -0.012559392 -0.086634533 0.85914205 -491.30081 0 1400300 -491.30081 -491.30081 0.013106518 0.0076852334 0.034898454 -0.0032641349 -491.30081 0 1400400 -491.30081 -491.30081 2.6529821e-05 0.00040786614 5.3687873e-06 -0.00033364546 -491.30081 0 1400500 -491.30081 -491.30081 -3.5183142e-06 -3.5867915e-06 -2.3667416e-06 -4.6014096e-06 -491.30081 0 1400600 -491.30081 -491.30081 -3.427351e-09 -2.5284902e-08 -6.3162083e-08 7.8164932e-08 -491.30081 0 1400683 -491.30081 -491.30081 2.2441269e-10 8.0745277e-09 9.2464419e-09 -1.6647732e-08 -491.30081 0 Loop time of 27.0987 on 1 procs for 790 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 = -491.298127203 -491.300814969 -491.300814969 Force two-norm initial, final = 1.0021 1.68729e-11 Force max component initial, final = 0.891664 1.31781e-11 Final line search alpha, max atom move = 1 1.31781e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.564 | 24.564 | 24.564 | 0.0 | 90.65 Neigh | 0.67774 | 0.67774 | 0.67774 | 0.0 | 2.50 Comm | 0.54057 | 0.54057 | 0.54057 | 0.0 | 1.99 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 0.01 Other | | 1.314 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400683 -491.15665 -491.15665 294.91643 -606.75813 56.03611 1435.4713 -491.15665 0 1400700 -491.16039 -491.16039 -108.213 -572.04366 -81.857211 329.26188 -491.16039 0 1400800 -491.1609 -491.1609 -4.4754981 -1.9404791 -23.368379 11.882363 -491.1609 0 1400900 -491.16092 -491.16092 -3.9437839 -0.97226178 -6.1440052 -4.7150849 -491.16092 0 1401000 -491.16092 -491.16092 1.4839529 1.1258602 2.7097668 0.61623174 -491.16092 0 1401100 -491.16092 -491.16092 0.23016257 0.22189747 0.37729393 0.091296308 -491.16092 0 1401200 -491.16092 -491.16092 -0.012653762 -0.016361284 -0.012147767 -0.0094522359 -491.16092 0 1401300 -491.16092 -491.16092 -0.0038169891 -0.017334454 0.00057742555 0.0053060613 -491.16092 0 1401400 -491.16092 -491.16092 -0.00010829045 1.9650128e-05 -0.00024341442 -0.00010110706 -491.16092 0 1401500 -491.16092 -491.16092 -2.3829182e-07 9.6741858e-07 1.8367928e-06 -3.5190869e-06 -491.16092 0 1401578 -491.16092 -491.16092 -1.6074009e-08 2.7002558e-08 -7.4469843e-08 -7.5474132e-10 -491.16092 0 Loop time of 32.5022 on 1 procs for 895 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.156650045 -491.1609181 -491.1609181 Force two-norm initial, final = 1.29381 8.11788e-11 Force max component initial, final = 1.13662 5.89716e-11 Final line search alpha, max atom move = 1 5.89716e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.224 | 29.224 | 29.224 | 0.0 | 89.92 Neigh | 0.99827 | 0.99827 | 0.99827 | 0.0 | 3.07 Comm | 0.57006 | 0.57006 | 0.57006 | 0.0 | 1.75 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.01 Other | | 1.707 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401578 -490.99869 -490.99869 338.50596 -719.63886 94.340655 1640.8161 -490.99869 0 1401600 -491.00354 -491.00354 18.570401 44.033928 -29.185641 40.862916 -491.00354 0 1401700 -491.00406 -491.00406 -5.8040358 -5.0055658 -11.316887 -1.0896547 -491.00406 0 1401800 -491.00407 -491.00407 -0.7621517 1.0132523 -2.0272464 -1.2724609 -491.00407 0 1401900 -491.00407 -491.00407 -0.0019552189 -0.50249576 0.51349328 -0.016863177 -491.00407 0 1402000 -491.00407 -491.00407 -0.85603614 -0.72373413 -0.8233823 -1.020992 -491.00407 0 1402100 -491.00407 -491.00407 0.003563814 0.000595601 0.0028601696 0.0072356713 -491.00407 0 1402200 -491.00407 -491.00407 0.00010749931 -0.00026716156 -3.2044739e-05 0.00062170424 -491.00407 0 1402300 -491.00407 -491.00407 0.00016733829 0.00015090565 0.00016560709 0.00018550215 -491.00407 0 1402400 -491.00407 -491.00407 -8.6486522e-09 8.0173199e-08 -6.386098e-08 -4.2258175e-08 -491.00407 0 1402473 -491.00407 -491.00407 2.6940997e-09 1.9608344e-09 -6.7462224e-10 6.7960869e-09 -491.00407 0 Loop time of 32.6544 on 1 procs for 895 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.998694562 -491.004068537 -491.004068537 Force two-norm initial, final = 1.48631 7.17577e-12 Force max component initial, final = 1.29945 5.38122e-12 Final line search alpha, max atom move = 1 5.38122e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.95 | 28.95 | 28.95 | 0.0 | 88.66 Neigh | 1.2088 | 1.2088 | 1.2088 | 0.0 | 3.70 Comm | 0.81098 | 0.81098 | 0.81098 | 0.0 | 2.48 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.018545 | 0.018545 | 0.018545 | 0.0 | 0.06 Other | | 1.665 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402473 -490.8363 -490.8363 352.10114 -775.51872 116.53757 1715.2846 -490.8363 0 1402500 -490.84157 -490.84157 26.415426 25.456577 28.353329 25.436373 -490.84157 0 1402600 -490.84203 -490.84203 -18.663318 -0.72132044 -45.905563 -9.3630698 -490.84203 0 1402700 -490.84203 -490.84203 -8.0942754 -13.928375 -10.691954 0.33750302 -490.84203 0 1402800 -490.84204 -490.84204 -0.066664883 0.61074343 -0.66045958 -0.1502785 -490.84204 0 1402900 -490.84204 -490.84204 0.0096620894 0.0062051328 -0.0040773216 0.026858457 -490.84204 0 1402974 -490.84204 -490.84204 -0.016335405 -0.0033085883 -0.037787405 -0.0079102225 -490.84204 0 Loop time of 18.4018 on 1 procs for 501 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.836304282 -490.842035574 -490.842035574 Force two-norm initial, final = 1.56101 3.17617e-05 Force max component initial, final = 1.35871 2.99355e-05 Final line search alpha, max atom move = 1 2.99355e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.287 | 16.287 | 16.287 | 0.0 | 88.51 Neigh | 0.79115 | 0.79115 | 0.79115 | 0.0 | 4.30 Comm | 0.43413 | 0.43413 | 0.43413 | 0.0 | 2.36 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.12 Other | | 0.8674 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402974 -490.67975 -490.67975 343.95551 -771.27962 123.99514 1679.151 -490.67975 0 1403000 -490.68468 -490.68468 -114.56447 -126.08873 -133.7015 -83.903181 -490.68468 0 1403100 -490.6851 -490.6851 -9.4699985 -22.511708 -6.0387517 0.14046463 -490.6851 0 1403200 -490.68511 -490.68511 -3.4996798 -0.34001746 -6.4060636 -3.7529582 -490.68511 0 1403300 -490.68511 -490.68511 -0.25371038 0.0023158084 -0.60392255 -0.15952439 -490.68511 0 1403400 -490.68511 -490.68511 0.81080085 0.29402642 0.5236966 1.6146795 -490.68511 0 1403500 -490.68511 -490.68511 -0.0071798673 -0.012222567 -0.071467873 0.062150839 -490.68511 0 1403600 -490.68511 -490.68511 -0.0025578714 0.0014456468 -0.0012217863 -0.0078974748 -490.68511 0 1403700 -490.68511 -490.68511 -0.023441288 -0.020553148 -0.024960753 -0.024809962 -490.68511 0 1403800 -490.68511 -490.68511 -1.0122415e-06 -3.2171718e-06 7.019454e-06 -6.8390065e-06 -490.68511 0 1403900 -490.68511 -490.68511 -7.3454527e-09 -2.4913413e-08 -5.4827793e-09 8.3598337e-09 -490.68511 0 1403998 -490.68511 -490.68511 -3.7370758e-09 -1.0723476e-08 -8.3109678e-10 3.4334509e-10 -490.68511 0 Loop time of 36.9726 on 1 procs for 1024 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.67974579 -490.685107963 -490.685107963 Force two-norm initial, final = 1.5317 9.19841e-12 Force max component initial, final = 1.33039 8.50031e-12 Final line search alpha, max atom move = 1 8.50031e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.544 | 33.544 | 33.544 | 0.0 | 90.73 Neigh | 0.73975 | 0.73975 | 0.73975 | 0.0 | 2.00 Comm | 0.90088 | 0.90088 | 0.90088 | 0.0 | 2.44 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.002526 | 0.002526 | 0.002526 | 0.0 | 0.01 Other | | 1.785 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403998 -490.53714 -490.53714 318.5202 -718.35167 121.11199 1552.8003 -490.53714 0 1404000 -490.53763 -490.53763 308.98991 551.9709 343.05912 31.939705 -490.53763 0 1404100 -490.54161 -490.54161 -0.58754454 -0.23439905 -3.5501398 2.0219052 -490.54161 0 1404200 -490.54162 -490.54162 0.25001283 -2.0070981 0.23644361 2.5206929 -490.54162 0 1404300 -490.54162 -490.54162 -0.13340743 -1.1266186 -0.06713642 0.79353274 -490.54162 0 1404400 -490.54162 -490.54162 -0.10266703 -0.53185339 -0.11533597 0.33918828 -490.54162 0 1404500 -490.54162 -490.54162 -0.15733698 0.022375217 -0.34959136 -0.14479479 -490.54162 0 1404560 -490.54162 -490.54162 0.00037662029 0.0010221625 0.00062252397 -0.00051482563 -490.54162 0 Loop time of 20.6595 on 1 procs for 562 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.537138842 -490.541623574 -490.541623574 Force two-norm initial, final = 1.41752 1.79288e-06 Force max component initial, final = 1.23055 8.10396e-07 Final line search alpha, max atom move = 1 8.10396e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.207 | 18.207 | 18.207 | 0.0 | 88.13 Neigh | 1.0481 | 1.0481 | 1.0481 | 0.0 | 5.07 Comm | 0.3036 | 0.3036 | 0.3036 | 0.0 | 1.47 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.038128 | 0.038128 | 0.038128 | 0.0 | 0.18 Other | | 1.063 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71110 ave 71110 max 71110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71110 Ave neighs/atom = 613.017 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404560 -490.41466 -490.41466 273.39159 -632.40342 110.04021 1342.538 -490.41466 0 1404600 -490.41783 -490.41783 -47.699465 -25.527201 -4.8783764 -112.69282 -490.41783 0 1404700 -490.41798 -490.41798 -1.3026982 0.98488061 -7.429 2.5360247 -490.41798 0 1404800 -490.41798 -490.41798 0.27617275 -0.859847 1.4612948 0.22707041 -490.41798 0 1404900 -490.41798 -490.41798 1.3270526 0.32920277 2.3442712 1.307684 -490.41798 0 1405000 -490.41798 -490.41798 -0.056802273 -0.029623942 -0.14892429 0.0081414096 -490.41798 0 1405100 -490.41798 -490.41798 -0.012460984 -0.011028856 -0.0054480612 -0.020906034 -490.41798 0 1405200 -490.41798 -490.41798 0.0097007145 -0.0059313497 0.0074361759 0.027597317 -490.41798 0 1405300 -490.41798 -490.41798 0.00019369949 0.001873232 -0.00061064603 -0.0006814875 -490.41798 0 1405318 -490.41798 -490.41798 6.7360284e-06 4.1509896e-05 4.0515729e-05 -6.181754e-05 -490.41798 0 Loop time of 26.0839 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 = -490.414655804 -490.417981461 -490.417981461 Force two-norm initial, final = 1.22935 1.31185e-07 Force max component initial, final = 1.06415 4.89941e-08 Final line search alpha, max atom move = 1 4.89941e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.337 | 23.337 | 23.337 | 0.0 | 89.47 Neigh | 0.7651 | 0.7651 | 0.7651 | 0.0 | 2.93 Comm | 0.73683 | 0.73683 | 0.73683 | 0.0 | 2.82 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0017543 | 0.0017543 | 0.0017543 | 0.0 | 0.01 Other | | 1.243 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71098 ave 71098 max 71098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71098 Ave neighs/atom = 612.914 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405318 -490.31672 -490.31672 223.79256 -504.46774 92.717216 1083.1282 -490.31672 0 1405400 -490.31885 -490.31885 15.271149 -0.073898581 8.7907175 37.096628 -490.31885 0 1405500 -490.31886 -490.31886 -0.12357164 -2.8241067 5.2182425 -2.7648507 -490.31886 0 1405600 -490.31886 -490.31886 0.4006364 1.8764302 -2.2062057 1.5316847 -490.31886 0 1405700 -490.31886 -490.31886 -0.077055241 -0.050153831 0.25119904 -0.43221093 -490.31886 0 1405800 -490.31886 -490.31886 0.027966753 0.1266833 -0.0077154595 -0.035067585 -490.31886 0 1405900 -490.31886 -490.31886 0.0096467821 0.10132297 -0.080124973 0.0077423485 -490.31886 0 1406000 -490.31886 -490.31886 0.00081814178 0.0011856187 0.0001131766 0.00115563 -490.31886 0 1406100 -490.31886 -490.31886 6.391799e-07 -1.6845657e-06 2.6086897e-06 9.9341575e-07 -490.31886 0 1406200 -490.31886 -490.31886 -2.5157231e-09 -3.4243891e-08 9.3732887e-09 1.7323433e-08 -490.31886 0 1406221 -490.31886 -490.31886 2.8009101e-08 2.5318835e-08 3.2741828e-08 2.5966642e-08 -490.31886 0 Loop time of 30.8467 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.316721824 -490.318864345 -490.318864345 Force two-norm initial, final = 0.989876 4.87486e-11 Force max component initial, final = 0.858696 2.59597e-11 Final line search alpha, max atom move = 1 2.59597e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.034 | 28.034 | 28.034 | 0.0 | 90.88 Neigh | 0.7232 | 0.7232 | 0.7232 | 0.0 | 2.34 Comm | 0.53441 | 0.53441 | 0.53441 | 0.0 | 1.73 Output | 0.020905 | 0.020905 | 0.020905 | 0.0 | 0.07 Modify | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.07 Other | | 1.512 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406221 -490.24632 -490.24632 160.36242 -365.96308 64.120052 782.93031 -490.24632 0 1406300 -490.24743 -490.24743 -6.5743725 -14.460737 -2.3757703 -2.8866099 -490.24743 0 1406400 -490.24744 -490.24744 1.2972255 2.4528757 2.8665129 -1.4277121 -490.24744 0 1406500 -490.24744 -490.24744 0.7959734 1.6231871 0.93943358 -0.1747005 -490.24744 0 1406600 -490.24744 -490.24744 0.0054704134 -0.046004758 -0.048816365 0.11123236 -490.24744 0 1406700 -490.24744 -490.24744 0.0035864409 -0.095816383 0.08073372 0.025841986 -490.24744 0 1406800 -490.24744 -490.24744 -0.00024658411 -0.0011439987 -0.00044124318 0.00084548958 -490.24744 0 1406900 -490.24744 -490.24744 -0.00033422369 -3.3120615e-05 -0.00050532345 -0.00046422699 -490.24744 0 1407000 -490.24744 -490.24744 1.1132465e-06 2.1412256e-06 1.8751458e-07 1.0109993e-06 -490.24744 0 1407095 -490.24744 -490.24744 2.9606926e-09 1.6010423e-09 -3.4342125e-09 1.0715248e-08 -490.24744 0 Loop time of 29.4001 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.246321077 -490.247439876 -490.247439876 Force two-norm initial, final = 0.715699 1.24075e-11 Force max component initial, final = 0.620798 8.49584e-12 Final line search alpha, max atom move = 1 8.49584e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.948 | 26.948 | 26.948 | 0.0 | 91.66 Neigh | 0.48881 | 0.48881 | 0.48881 | 0.0 | 1.66 Comm | 0.46676 | 0.46676 | 0.46676 | 0.0 | 1.59 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0020945 | 0.0020945 | 0.0020945 | 0.0 | 0.01 Other | | 1.494 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 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 : 1407095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407095 -490.20535 -490.20535 95.761652 -212.89467 40.192639 459.98699 -490.20535 0 1407100 -490.20561 -490.20561 -49.100173 -13.406914 -90.445252 -43.448353 -490.20561 0 1407200 -490.20574 -490.20574 1.2083208 7.5895781 -0.10703216 -3.8575837 -490.20574 0 1407300 -490.20574 -490.20574 -0.0032182424 0.22562314 -0.25285009 0.017572216 -490.20574 0 1407400 -490.20574 -490.20574 -0.013115199 -0.028193724 0.0096028288 -0.020754702 -490.20574 0 1407451 -490.20574 -490.20574 0.021673808 0.029366459 0.052873142 -0.017218176 -490.20574 0 Loop time of 12.1196 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 = energy tolerance Energy initial, next-to-last, final = -490.205346401 -490.2057397 -490.2057397 Force two-norm initial, final = 0.420188 5.0235e-05 Force max component initial, final = 0.364773 4.19304e-05 Final line search alpha, max atom move = 1 4.19304e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 90.92 Neigh | 0.27715 | 0.27715 | 0.27715 | 0.0 | 2.29 Comm | 0.25255 | 0.25255 | 0.25255 | 0.0 | 2.08 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.01 Other | | 0.5702 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 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 : 1407451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407451 -490.19477 -490.19477 27.299533 -53.816394 13.110059 122.60493 -490.19477 0 1407500 -490.19481 -490.19481 0.6524278 2.2051476 -1.3265486 1.0786844 -490.19481 0 1407600 -490.19481 -490.19481 0.80861643 0.2757284 -0.045794647 2.1959155 -490.19481 0 1407700 -490.19481 -490.19481 0.01067703 -0.016059885 -0.0051521967 0.053243171 -490.19481 0 1407800 -490.19481 -490.19481 0.00035112755 0.0022661422 -0.0019276314 0.00071487179 -490.19481 0 1407900 -490.19481 -490.19481 -1.4992358e-06 -1.6292529e-06 -1.4392504e-06 -1.4292042e-06 -490.19481 0 1408000 -490.19481 -490.19481 7.6932916e-09 1.8276851e-08 -7.5632358e-09 1.236626e-08 -490.19481 0 1408036 -490.19481 -490.19481 -7.788692e-09 -9.9063406e-11 -5.4141336e-09 -1.7852879e-08 -490.19481 0 Loop time of 19.3821 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 = -490.194771019 -490.194813703 -490.194813703 Force two-norm initial, final = 0.113529 1.58734e-11 Force max component initial, final = 0.0972331 1.41583e-11 Final line search alpha, max atom move = 1 1.41583e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.057 | 18.057 | 18.057 | 0.0 | 93.16 Neigh | 0.076128 | 0.076128 | 0.076128 | 0.0 | 0.39 Comm | 0.29379 | 0.29379 | 0.29379 | 0.0 | 1.52 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.01 Other | | 0.9536 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 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 : 1408036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408036 -490.21481 -490.21481 -42.986535 105.55739 -19.591865 -214.92513 -490.21481 0 1408100 -490.21491 -490.21491 -2.0287253 -1.8059346 -1.3860731 -2.8941681 -490.21491 0 1408200 -490.21491 -490.21491 -0.091145222 -0.14230622 -0.62902908 0.49789963 -490.21491 0 1408300 -490.21491 -490.21491 0.92123964 1.0719107 0.86496468 0.82684352 -490.21491 0 1408400 -490.21491 -490.21491 0.009154164 0.075970534 -0.011325823 -0.037182219 -490.21491 0 1408500 -490.21491 -490.21491 -0.0007544996 0.0088857318 0.00087185106 -0.012021082 -490.21491 0 1408600 -490.21491 -490.21491 -0.0088397511 0.0039346561 -0.010720455 -0.019733455 -490.21491 0 1408700 -490.21491 -490.21491 0.0015300424 0.01096873 0.0055605156 -0.011939118 -490.21491 0 1408800 -490.21491 -490.21491 8.7389431e-05 0.00012618463 0.00010103308 3.4950584e-05 -490.21491 0 1408900 -490.21491 -490.21491 3.7162061e-08 2.9140737e-08 4.2135158e-08 4.0210289e-08 -490.21491 0 1409000 -490.21491 -490.21491 -1.0127683e-08 -1.339356e-08 -2.7651758e-09 -1.4224311e-08 -490.21491 0 1409022 -490.21491 -490.21491 -2.1139405e-08 -5.2688859e-09 -1.458742e-08 -4.3561908e-08 -490.21491 0 Loop time of 32.7655 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.214808337 -490.214909995 -490.214909995 Force two-norm initial, final = 0.199688 3.99675e-11 Force max component initial, final = 0.170452 3.45484e-11 Final line search alpha, max atom move = 1 3.45484e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.387 | 30.387 | 30.387 | 0.0 | 92.74 Neigh | 0.30347 | 0.30347 | 0.30347 | 0.0 | 0.93 Comm | 0.54014 | 0.54014 | 0.54014 | 0.0 | 1.65 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.0022843 | 0.0022843 | 0.0022843 | 0.0 | 0.01 Other | | 1.532 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 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 : 1409022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409022 -490.26498 -490.26498 -110.29849 258.23773 -46.373799 -542.75941 -490.26498 0 1409100 -490.26553 -490.26553 -10.152249 -14.343907 4.462564 -20.575403 -490.26553 0 1409200 -490.26554 -490.26554 -1.2281146 -2.4641467 0.050302296 -1.2704995 -490.26554 0 1409300 -490.26554 -490.26554 0.15073597 0.079670625 0.25521506 0.11732221 -490.26554 0 1409400 -490.26554 -490.26554 0.028900422 0.029540353 0.026715799 0.030445114 -490.26554 0 1409500 -490.26554 -490.26554 0.0036337463 0.0058786954 0.0051903296 -0.00016778601 -490.26554 0 1409600 -490.26554 -490.26554 2.8235383e-06 -6.7566926e-06 -7.934565e-06 2.3161873e-05 -490.26554 0 1409700 -490.26554 -490.26554 -6.7723275e-08 1.6899529e-06 -1.5813796e-06 -3.1174318e-07 -490.26554 0 1409800 -490.26554 -490.26554 3.4328831e-08 5.4330779e-08 -3.1148301e-08 7.9804016e-08 -490.26554 0 1409811 -490.26554 -490.26554 -7.6394497e-09 -3.3478145e-08 4.1026911e-08 -3.0467114e-08 -490.26554 0 Loop time of 26.6385 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.264977657 -490.265537151 -490.265537151 Force two-norm initial, final = 0.497969 5.69357e-11 Force max component initial, final = 0.430436 3.25349e-11 Final line search alpha, max atom move = 1 3.25349e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.219 | 24.219 | 24.219 | 0.0 | 90.92 Neigh | 0.57275 | 0.57275 | 0.57275 | 0.0 | 2.15 Comm | 0.58996 | 0.58996 | 0.58996 | 0.0 | 2.21 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.01 Other | | 1.255 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409811 -490.34402 -490.34402 -170.74594 401.09795 -68.915289 -844.4205 -490.34402 0 1409900 -490.34535 -490.34535 2.5589184 0.43368339 12.524573 -5.2815009 -490.34535 0 1410000 -490.34537 -490.34537 -0.55694798 -1.1897544 -2.0040274 1.5229379 -490.34537 0 1410100 -490.34537 -490.34537 -0.10398274 0.33132495 -0.74876438 0.10549121 -490.34537 0 1410200 -490.34537 -490.34537 -0.24641186 0.85357762 -1.8102168 0.21740365 -490.34537 0 1410300 -490.34537 -490.34537 -0.00012102416 -0.0050942266 0.0013178611 0.003413293 -490.34537 0 1410400 -490.34537 -490.34537 -0.0083219755 -0.016445676 -0.0068511267 -0.0016691237 -490.34537 0 1410500 -490.34537 -490.34537 -0.00022927169 -0.00050642374 0.00042725536 -0.00060864668 -490.34537 0 1410600 -490.34537 -490.34537 5.7320661e-08 1.1834809e-07 1.4023781e-07 -8.662392e-08 -490.34537 0 1410700 -490.34537 -490.34537 -1.5719906e-08 1.4456741e-08 -4.5528583e-08 -1.6087876e-08 -490.34537 0 1410755 -490.34537 -490.34537 1.0992003e-08 1.0826724e-08 9.6429725e-09 1.2506312e-08 -490.34537 0 Loop time of 31.8237 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.344016481 -490.34537164 -490.34537164 Force two-norm initial, final = 0.774088 2.1188e-11 Force max component initial, final = 0.669614 9.91795e-12 Final line search alpha, max atom move = 1 9.91795e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.179 | 29.179 | 29.179 | 0.0 | 91.69 Neigh | 0.61717 | 0.61717 | 0.61717 | 0.0 | 1.94 Comm | 0.45092 | 0.45092 | 0.45092 | 0.0 | 1.42 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.00 Modify | 0.0021982 | 0.0021982 | 0.0021982 | 0.0 | 0.01 Other | | 1.574 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71098 ave 71098 max 71098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71098 Ave neighs/atom = 612.914 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410755 -490.44965 -490.44965 -226.76069 528.54446 -91.339463 -1117.4871 -490.44965 0 1410800 -490.4519 -490.4519 46.205258 52.423379 -26.023916 112.21631 -490.4519 0 1410900 -490.45205 -490.45205 -6.6268523 -15.380379 -4.4320316 -0.068146416 -490.45205 0 1411000 -490.45205 -490.45205 -0.73236508 -0.89988074 0.90364098 -2.2008555 -490.45205 0 1411100 -490.45205 -490.45205 -0.0049062523 0.25682191 0.26749386 -0.53903453 -490.45205 0 1411200 -490.45205 -490.45205 -0.12894409 -0.026428491 -0.15123441 -0.20916938 -490.45205 0 1411300 -490.45205 -490.45205 0.014845619 -0.0040291595 0.012368744 0.036197272 -490.45205 0 1411400 -490.45205 -490.45205 0.00027153779 0.00027745338 -0.0007511913 0.0012883513 -490.45205 0 1411500 -490.45205 -490.45205 7.6879311e-07 -1.0221753e-05 6.6021487e-06 5.9259834e-06 -490.45205 0 1411503 -490.45205 -490.45205 -6.2363367e-06 -1.1287115e-05 -1.2195867e-06 -6.2023085e-06 -490.45205 0 Loop time of 25.4872 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.449652663 -490.452053718 -490.452053718 Force two-norm initial, final = 1.02352 1.0107e-07 Force max component initial, final = 0.886042 2.21503e-08 Final line search alpha, max atom move = 1 2.21503e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.245 | 23.245 | 23.245 | 0.0 | 91.20 Neigh | 0.63298 | 0.63298 | 0.63298 | 0.0 | 2.48 Comm | 0.44463 | 0.44463 | 0.44463 | 0.0 | 1.74 Output | 0.020828 | 0.020828 | 0.020828 | 0.0 | 0.08 Modify | 0.0017636 | 0.0017636 | 0.0017636 | 0.0 | 0.01 Other | | 1.142 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71122 ave 71122 max 71122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71122 Ave neighs/atom = 613.121 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411503 -490.57849 -490.57849 -279.48204 622.25735 -109.62959 -1351.0739 -490.57849 0 1411600 -490.58202 -490.58202 -12.591743 -2.2816167 -20.769278 -14.724334 -490.58202 0 1411700 -490.58204 -490.58204 -0.13698583 -1.1330558 1.1285253 -0.40642703 -490.58204 0 1411800 -490.58204 -490.58204 -0.2083625 -0.35766786 -0.5508044 0.28338477 -490.58204 0 1411900 -490.58204 -490.58204 5.2089309e-05 -0.036456173 0.042168295 -0.0055558546 -490.58204 0 1411983 -490.58204 -490.58204 4.418509e-06 1.9457263e-05 1.8193725e-05 -2.4395461e-05 -490.58204 0 Loop time of 16.9227 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 = -490.578489494 -490.58203918 -490.58203918 Force two-norm initial, final = 1.23182 3.38181e-08 Force max component initial, final = 1.07108 1.93419e-08 Final line search alpha, max atom move = 1 1.93419e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.54 | 14.54 | 14.54 | 0.0 | 85.92 Neigh | 1.2385 | 1.2385 | 1.2385 | 0.0 | 7.32 Comm | 0.33045 | 0.33045 | 0.33045 | 0.0 | 1.95 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.021446 | 0.021446 | 0.021446 | 0.0 | 0.13 Other | | 0.7922 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411983 -490.72557 -490.72557 -313.30779 692.81755 -117.65284 -1515.0881 -490.72557 0 1412000 -490.72935 -490.72935 10.30661 167.98541 -337.04595 199.98037 -490.72935 0 1412100 -490.73013 -490.73013 -35.219067 -58.014154 -5.9753566 -41.66769 -490.73013 0 1412200 -490.73016 -490.73016 -2.3396255 -5.7974084 0.13418192 -1.3556499 -490.73016 0 1412300 -490.73016 -490.73016 0.1673947 0.59026258 0.15429023 -0.24236871 -490.73016 0 1412400 -490.73016 -490.73016 0.36989665 0.34221802 0.3480154 0.41945654 -490.73016 0 1412461 -490.73016 -490.73016 -0.0015402331 -0.0037846929 -0.0058156643 0.0049796578 -490.73016 0 Loop time of 16.6316 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.725571542 -490.730157108 -490.730157108 Force two-norm initial, final = 1.38019 7.72173e-06 Force max component initial, final = 1.20086 4.60897e-06 Final line search alpha, max atom move = 1 4.60897e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.724 | 14.724 | 14.724 | 0.0 | 88.53 Neigh | 0.73763 | 0.73763 | 0.73763 | 0.0 | 4.44 Comm | 0.38084 | 0.38084 | 0.38084 | 0.0 | 2.29 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.01 Other | | 0.7878 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 Neighbor list builds = 71 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 : 1412461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412461 -490.88424 -490.88424 -332.92777 725.1262 -116.71062 -1607.1989 -490.88424 0 1412500 -490.88915 -490.88915 16.946451 39.133494 45.609813 -33.903954 -490.88915 0 1412600 -490.88951 -490.88951 -8.7805221 11.747756 -7.828646 -30.260677 -490.88951 0 1412700 -490.88953 -490.88953 -2.1024541 -2.1523961 2.1433949 -6.2983609 -490.88953 0 1412800 -490.88953 -490.88953 -0.66644365 0.18101143 -0.13959582 -2.0407466 -490.88953 0 1412900 -490.88953 -490.88953 0.30753877 0.45299513 -0.10853655 0.57815773 -490.88953 0 1412983 -490.88953 -490.88953 0.12090989 0.16559439 0.07349625 0.12363904 -490.88953 0 Loop time of 19.4188 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.884241206 -490.889532845 -490.889532845 Force two-norm initial, final = 1.46126 0.000174979 Force max component initial, final = 1.27359 0.000131156 Final line search alpha, max atom move = 1 0.000131156 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.906 | 15.906 | 15.906 | 0.0 | 81.91 Neigh | 2.1688 | 2.1688 | 2.1688 | 0.0 | 11.17 Comm | 0.31074 | 0.31074 | 0.31074 | 0.0 | 1.60 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.01 Other | | 1.032 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 180 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412983 -491.04578 -491.04578 -332.49507 716.90861 -103.94871 -1610.4451 -491.04578 0 1413000 -491.05021 -491.05021 -19.861263 191.73829 -415.5206 164.19852 -491.05021 0 1413100 -491.05121 -491.05121 -24.347066 -40.574171 -45.750731 13.283705 -491.05121 0 1413200 -491.05122 -491.05122 -0.25750119 -1.3599162 2.3642895 -1.7768768 -491.05122 0 1413300 -491.05122 -491.05122 0.49840662 -2.6727411 3.7419398 0.42602119 -491.05122 0 1413400 -491.05122 -491.05122 0.29809184 0.33989295 -0.16372832 0.71811088 -491.05122 0 1413500 -491.05122 -491.05122 0.0064103931 -0.017561148 0.028838152 0.0079541756 -491.05122 0 1413600 -491.05122 -491.05122 0.0027024666 0.001950127 0.013984141 -0.0078268682 -491.05122 0 1413700 -491.05122 -491.05122 -0.00032364826 -0.00041423794 -0.00035031942 -0.00020638742 -491.05122 0 1413800 -491.05122 -491.05122 4.4353916e-08 5.114927e-07 -7.1307193e-07 3.3464098e-07 -491.05122 0 1413900 -491.05122 -491.05122 1.8960255e-08 2.2235099e-08 1.064768e-08 2.3997986e-08 -491.05122 0 1413902 -491.05122 -491.05122 -4.6180182e-08 -5.8150982e-08 -3.9234096e-08 -4.115547e-08 -491.05122 0 Loop time of 31.542 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.04577854 -491.051222714 -491.051222714 Force two-norm initial, final = 1.46122 6.51029e-11 Force max component initial, final = 1.27587 4.60465e-11 Final line search alpha, max atom move = 1 4.60465e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.699 | 28.699 | 28.699 | 0.0 | 90.99 Neigh | 0.91413 | 0.91413 | 0.91413 | 0.0 | 2.90 Comm | 0.65128 | 0.65128 | 0.65128 | 0.0 | 2.06 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.00 Modify | 0.0021842 | 0.0021842 | 0.0021842 | 0.0 | 0.01 Other | | 1.275 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 95 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413902 -491.19954 -491.19954 -311.87726 651.32138 -80.712088 -1506.2411 -491.19954 0 1414000 -491.20436 -491.20436 -6.0603461 20.120392 -29.236711 -9.0647198 -491.20436 0 1414100 -491.20443 -491.20443 -0.90869412 -1.366553 -0.93348246 -0.42604686 -491.20443 0 1414200 -491.20443 -491.20443 -0.095930778 0.024803554 -0.060476202 -0.25211969 -491.20443 0 1414300 -491.20443 -491.20443 -0.15380998 -0.07877918 -0.23293212 -0.14971865 -491.20443 0 1414400 -491.20443 -491.20443 0.0030331975 0.0048464161 0.0023668482 0.0018863281 -491.20443 0 1414500 -491.20443 -491.20443 -0.0017175484 -0.0013389173 -0.0018309323 -0.0019827955 -491.20443 0 1414600 -491.20443 -491.20443 0.0001126434 -1.8486966e-05 0.0002231063 0.00013331088 -491.20443 0 1414693 -491.20443 -491.20443 -4.7708802e-08 4.0877464e-08 -2.5574919e-07 7.1745317e-08 -491.20443 0 Loop time of 26.8407 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 = -491.199535799 -491.204429571 -491.204429571 Force two-norm initial, final = 1.36114 2.13928e-10 Force max component initial, final = 1.19305 2.0255e-10 Final line search alpha, max atom move = 1 2.0255e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.463 | 24.463 | 24.463 | 0.0 | 91.14 Neigh | 0.53847 | 0.53847 | 0.53847 | 0.0 | 2.01 Comm | 0.47459 | 0.47459 | 0.47459 | 0.0 | 1.77 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0019531 | 0.0019531 | 0.0019531 | 0.0 | 0.01 Other | | 1.362 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414693 -491.33341 -491.33341 -268.51341 533.36917 -43.214973 -1295.6944 -491.33341 0 1414700 -491.33582 -491.33582 109.43831 -32.683891 179.9574 181.04142 -491.33582 0 1414800 -491.33708 -491.33708 3.6899309 6.9643155 3.5722317 0.5332455 -491.33708 0 1414900 -491.3371 -491.3371 0.58430177 -0.14019535 3.1984026 -1.3053019 -491.3371 0 1415000 -491.3371 -491.3371 0.22406081 0.55176711 -1.2656405 1.3860559 -491.3371 0 1415100 -491.3371 -491.3371 -0.16276932 -0.13688807 -0.051007957 -0.30041193 -491.3371 0 1415200 -491.3371 -491.3371 -0.019841503 -0.028735681 0.0026228463 -0.033411674 -491.3371 0 1415300 -491.3371 -491.3371 -0.00025252291 0.00063973002 -0.0010725754 -0.00032472336 -491.3371 0 1415400 -491.3371 -491.3371 -6.6867871e-05 -3.8891688e-05 -6.0488119e-05 -0.00010122381 -491.3371 0 1415463 -491.3371 -491.3371 5.197179e-06 6.2337745e-06 5.0873705e-06 4.270392e-06 -491.3371 0 Loop time of 26.4307 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.333408363 -491.337098776 -491.337098776 Force two-norm initial, final = 1.16277 7.34138e-09 Force max component initial, final = 1.02607 4.93455e-09 Final line search alpha, max atom move = 1 4.93455e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.816 | 23.816 | 23.816 | 0.0 | 90.11 Neigh | 0.77245 | 0.77245 | 0.77245 | 0.0 | 2.92 Comm | 0.59359 | 0.59359 | 0.59359 | 0.0 | 2.25 Output | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.08 Modify | 0.022175 | 0.022175 | 0.022175 | 0.0 | 0.08 Other | | 1.205 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 80 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415463 -491.4352 -491.4352 -206.28045 354.76116 6.3668445 -979.96936 -491.4352 0 1415500 -491.43711 -491.43711 -38.578742 -78.807146 35.95886 -72.887941 -491.43711 0 1415600 -491.43732 -491.43732 -1.4092892 2.5217311 0.37071874 -7.1203173 -491.43732 0 1415700 -491.43734 -491.43734 -0.030525683 1.9670393 -1.3446012 -0.7140151 -491.43734 0 1415800 -491.43734 -491.43734 0.0486449 0.018551299 0.029038115 0.098345286 -491.43734 0 1415900 -491.43734 -491.43734 -0.0080408914 -0.0091376362 -0.0077407552 -0.0072442829 -491.43734 0 1416000 -491.43734 -491.43734 0.00020033416 5.5305691e-05 0.00034740936 0.00019828742 -491.43734 0 1416100 -491.43734 -491.43734 -6.681966e-06 -7.5701346e-06 -6.6172569e-06 -5.8585066e-06 -491.43734 0 1416200 -491.43734 -491.43734 3.3496486e-09 4.9196597e-08 5.1264572e-08 -9.0412224e-08 -491.43734 0 1416300 -491.43734 -491.43734 -7.9682147e-09 1.6121626e-08 3.5902678e-10 -4.0385297e-08 -491.43734 0 1416400 -491.43734 -491.43734 1.6393132e-09 1.8686333e-09 6.5451271e-10 2.3947935e-09 -491.43734 0 1416453 -491.43734 -491.43734 -2.9549467e-09 -5.326828e-09 2.2767715e-09 -5.8147836e-09 -491.43734 0 Loop time of 33.7875 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.435202636 -491.43733734 -491.43733734 Force two-norm initial, final = 0.866169 7.45945e-12 Force max component initial, final = 0.775915 4.6046e-12 Final line search alpha, max atom move = 1 4.6046e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.486 | 30.486 | 30.486 | 0.0 | 90.23 Neigh | 0.97301 | 0.97301 | 0.97301 | 0.0 | 2.88 Comm | 0.82196 | 0.82196 | 0.82196 | 0.0 | 2.43 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.00 Modify | 0.002414 | 0.002414 | 0.002414 | 0.0 | 0.01 Other | | 1.503 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 94 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416453 -491.49472 -491.49472 -117.32241 138.18772 69.399973 -559.55492 -491.49472 0 1416500 -491.49542 -491.49542 -11.353727 -11.800895 -23.086795 0.82651004 -491.49542 0 1416600 -491.49545 -491.49545 1.5112508 -2.9033 3.1576554 4.279397 -491.49545 0 1416700 -491.49545 -491.49545 0.71519195 0.81109233 0.36043005 0.97405346 -491.49545 0 1416800 -491.49545 -491.49545 -0.047307713 0.19416753 -0.20610669 -0.12998398 -491.49545 0 1416900 -491.49545 -491.49545 0.0098776008 0.047005453 -0.0067173172 -0.010655333 -491.49545 0 1416936 -491.49545 -491.49545 -0.0016187767 -0.015348655 -0.0087533302 0.019245655 -491.49545 0 Loop time of 16.9477 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.494716697 -491.495451909 -491.495451909 Force two-norm initial, final = 0.485335 2.11363e-05 Force max component initial, final = 0.442986 1.52375e-05 Final line search alpha, max atom move = 1 1.52375e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.337 | 15.337 | 15.337 | 0.0 | 90.50 Neigh | 0.78464 | 0.78464 | 0.78464 | 0.0 | 4.63 Comm | 0.30207 | 0.30207 | 0.30207 | 0.0 | 1.78 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.021521 | 0.021521 | 0.021521 | 0.0 | 0.13 Other | | 0.5022 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9222 ave 9222 max 9222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416936 -491.50606 -491.50606 -24.208322 -103.08371 135.49214 -105.0334 -491.50606 0 1417000 -491.50612 -491.50612 0.73340223 1.7038918 0.622457 -0.12614213 -491.50612 0 1417100 -491.50613 -491.50613 -1.7758242 -4.8255664 -1.5592278 1.0573217 -491.50613 0 1417200 -491.50613 -491.50613 1.5928696 2.7940493 0.98085541 1.0037041 -491.50613 0 1417300 -491.50613 -491.50613 -0.028180455 0.90549537 -0.53811062 -0.45192611 -491.50613 0 1417400 -491.50613 -491.50613 -0.00027724861 -0.0004420977 -0.0023583273 0.0019686792 -491.50613 0 1417500 -491.50613 -491.50613 -0.00025968542 -0.00022515289 -0.00031341069 -0.00024049269 -491.50613 0 1417600 -491.50613 -491.50613 -9.5678101e-08 1.3760134e-07 1.1610543e-06 -1.5856899e-06 -491.50613 0 1417699 -491.50613 -491.50613 1.1904061e-07 5.2665554e-08 9.9821026e-08 2.0463526e-07 -491.50613 0 Loop time of 25.3886 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.506060692 -491.506127156 -491.506127156 Force two-norm initial, final = 0.164775 1.85836e-10 Force max component initial, final = 0.107258 1.61995e-10 Final line search alpha, max atom move = 1 1.61995e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.622 | 23.622 | 23.622 | 0.0 | 93.04 Neigh | 0.059495 | 0.059495 | 0.059495 | 0.0 | 0.23 Comm | 0.35533 | 0.35533 | 0.35533 | 0.0 | 1.40 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.018205 | 0.018205 | 0.018205 | 0.0 | 0.07 Other | | 1.333 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 1417699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417699 -491.46932 -491.46932 76.823626 -332.8502 197.62342 365.69766 -491.46932 0 1417700 -491.46936 -491.46936 -77.787301 -87.98921 -16.097497 -129.27519 -491.46936 0 1417800 -491.46967 -491.46967 0.43644702 0.36710358 0.66480142 0.27743606 -491.46967 0 1417900 -491.46967 -491.46967 1.4467033 1.3337485 0.74399043 2.2623711 -491.46967 0 1418000 -491.46967 -491.46967 0.019032553 -0.024530863 -0.015480425 0.097108945 -491.46967 0 1418100 -491.46967 -491.46967 0.00086015179 0.00029423018 -0.0065893697 0.0088755949 -491.46967 0 1418200 -491.46967 -491.46967 5.6335025e-06 6.2659182e-06 5.6921954e-06 4.942394e-06 -491.46967 0 1418300 -491.46967 -491.46967 -2.8244495e-09 -2.4940754e-08 2.2809326e-08 -6.3419196e-09 -491.46967 0 1418312 -491.46967 -491.46967 -6.8158922e-09 -2.1899074e-08 -2.9734005e-09 4.4247977e-09 -491.46967 0 Loop time of 20.4963 on 1 procs for 613 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.46932178 -491.469672887 -491.469672887 Force two-norm initial, final = 0.434364 1.90259e-11 Force max component initial, final = 0.289489 1.73388e-11 Final line search alpha, max atom move = 1 1.73388e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.972 | 18.972 | 18.972 | 0.0 | 92.56 Neigh | 0.21547 | 0.21547 | 0.21547 | 0.0 | 1.05 Comm | 0.38214 | 0.38214 | 0.38214 | 0.0 | 1.86 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.01 Other | | 0.9248 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 1418312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418312 -491.39057 -491.39057 159.43285 -545.23561 245.81353 777.72063 -491.39057 0 1418400 -491.39195 -491.39195 -5.5381419 -16.081395 6.8057047 -7.3387352 -491.39195 0 1418500 -491.39195 -491.39195 -1.3908727 -2.5942087 -0.96704536 -0.61136414 -491.39195 0 1418600 -491.39195 -491.39195 -0.029033209 0.053989914 0.4481708 -0.58926034 -491.39195 0 1418700 -491.39195 -491.39195 0.026406634 0.085550443 -0.0080569086 0.0017263678 -491.39195 0 1418761 -491.39195 -491.39195 -0.0031065784 -0.004068737 -0.01056571 0.0053147121 -491.39195 0 Loop time of 15.3033 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.390569421 -491.391953156 -491.391953156 Force two-norm initial, final = 0.805463 1.22961e-05 Force max component initial, final = 0.615678 8.36399e-06 Final line search alpha, max atom move = 1 8.36399e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.678 | 13.678 | 13.678 | 0.0 | 89.38 Neigh | 0.49169 | 0.49169 | 0.49169 | 0.0 | 3.21 Comm | 0.26109 | 0.26109 | 0.26109 | 0.0 | 1.71 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.01 Other | | 0.8714 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 47 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418761 -491.28028 -491.28028 229.15282 -700.68525 279.70046 1108.4432 -491.28028 0 1418800 -491.28282 -491.28282 5.4590124 -0.11031479 1.1876226 15.299729 -491.28282 0 1418900 -491.28294 -491.28294 1.4651144 2.9694523 1.5241506 -0.098259639 -491.28294 0 1419000 -491.28294 -491.28294 0.13817407 -0.86608107 0.76175864 0.51884463 -491.28294 0 1419100 -491.28294 -491.28294 -0.10368445 0.016750678 -0.17714307 -0.15066095 -491.28294 0 1419144 -491.28294 -491.28294 0.0037523843 0.0054801562 0.0032346717 0.002542325 -491.28294 0 Loop time of 13.3822 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 = -491.280278567 -491.282940064 -491.282940064 Force two-norm initial, final = 1.10297 1.81515e-05 Force max component initial, final = 0.877575 4.34059e-06 Final line search alpha, max atom move = 1 4.34059e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.656 | 11.656 | 11.656 | 0.0 | 87.10 Neigh | 0.72727 | 0.72727 | 0.72727 | 0.0 | 5.43 Comm | 0.29322 | 0.29322 | 0.29322 | 0.0 | 2.19 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.017244 | 0.017244 | 0.017244 | 0.0 | 0.13 Other | | 0.6881 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419144 -491.15087 -491.15087 273.55419 -795.15545 294.2656 1321.5524 -491.15087 0 1419200 -491.15441 -491.15441 -22.502498 21.395534 11.63237 -100.5354 -491.15441 0 1419300 -491.15452 -491.15452 -7.1365204 7.9514334 -11.12922 -18.231774 -491.15452 0 1419400 -491.15452 -491.15452 2.8325411 -0.20989543 1.8073681 6.9001507 -491.15452 0 1419500 -491.15452 -491.15452 0.20098002 -0.57572544 1.4393241 -0.26065856 -491.15452 0 1419600 -491.15452 -491.15452 0.052020514 0.031832299 0.13157104 -0.0073418015 -491.15452 0 1419700 -491.15452 -491.15452 0.018818597 0.0036517299 0.01453544 0.038268622 -491.15452 0 1419800 -491.15452 -491.15452 0.0074814808 0.011116491 -0.0085209365 0.019848888 -491.15452 0 1419900 -491.15452 -491.15452 -0.00017670998 -0.0013658466 -0.0017474205 0.0025831372 -491.15452 0 1420000 -491.15452 -491.15452 -7.7593929e-09 -5.460177e-09 -5.0607086e-08 3.2789084e-08 -491.15452 0 1420100 -491.15452 -491.15452 -7.3438319e-09 -1.0215353e-08 -9.5951623e-09 -2.2209801e-09 -491.15452 0 1420118 -491.15452 -491.15452 -6.5495279e-09 -8.8215732e-09 -4.5083797e-09 -6.3186307e-09 -491.15452 0 Loop time of 33.3084 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.150873541 -491.154522763 -491.154522763 Force two-norm initial, final = 1.29269 1.13689e-11 Force max component initial, final = 1.04644 6.98849e-12 Final line search alpha, max atom move = 1 6.98849e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.605 | 29.605 | 29.605 | 0.0 | 88.88 Neigh | 1.0946 | 1.0946 | 1.0946 | 0.0 | 3.29 Comm | 0.76959 | 0.76959 | 0.76959 | 0.0 | 2.31 Output | 0.020903 | 0.020903 | 0.020903 | 0.0 | 0.06 Modify | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.01 Other | | 1.817 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420118 -491.24637 -491.24637 -195.10198 15.288618 323.53983 -924.13438 -491.24637 0 1420200 -491.24816 -491.24816 27.715304 78.404444 10.831933 -6.0904663 -491.24816 0 1420300 -491.24818 -491.24818 -4.5203379 -4.5447752 -5.9806244 -3.0356142 -491.24818 0 1420400 -491.24818 -491.24818 -2.3316442 -2.3082157 -3.237131 -1.449586 -491.24818 0 1420500 -491.24818 -491.24818 -0.47242418 -0.97068888 -0.50958022 0.062996562 -491.24818 0 1420570 -491.24818 -491.24818 -0.00057072152 0.00065821981 0.0090890019 -0.011459386 -491.24818 0 Loop time of 15.555 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 = energy tolerance Energy initial, next-to-last, final = -491.246374313 -491.248183118 -491.248183118 Force two-norm initial, final = 0.813326 1.82122e-05 Force max component initial, final = 0.731876 9.07634e-06 Final line search alpha, max atom move = 1 9.07634e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.982 | 13.982 | 13.982 | 0.0 | 89.89 Neigh | 0.44528 | 0.44528 | 0.44528 | 0.0 | 2.86 Comm | 0.34001 | 0.34001 | 0.34001 | 0.0 | 2.19 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.01 Other | | 0.7866 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 1420570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420570 -491.11955 -491.11955 267.56194 -847.59182 359.43146 1290.8462 -491.11955 0 1420600 -491.12272 -491.12272 17.030084 22.14481 11.71403 17.231412 -491.12272 0 1420700 -491.12301 -491.12301 2.2339445 -1.0884305 3.8494041 3.9408598 -491.12301 0 1420800 -491.12301 -491.12301 0.099305772 -1.6368036 1.1515159 0.78320498 -491.12301 0 1420900 -491.12301 -491.12301 -0.0037015501 0.0061747213 -0.027882984 0.010603613 -491.12301 0 1421000 -491.12301 -491.12301 -4.3415711e-05 -0.00016076121 0.00011797743 -8.7463352e-05 -491.12301 0 1421086 -491.12301 -491.12301 2.0048615e-08 6.3943081e-07 1.5542881e-06 -2.1335731e-06 -491.12301 0 Loop time of 17.8143 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.119546521 -491.123014314 -491.123014314 Force two-norm initial, final = 1.30189 2.25591e-09 Force max component initial, final = 1.02217 1.68924e-09 Final line search alpha, max atom move = 1 1.68924e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.756 | 15.756 | 15.756 | 0.0 | 88.45 Neigh | 0.79352 | 0.79352 | 0.79352 | 0.0 | 4.45 Comm | 0.34846 | 0.34846 | 0.34846 | 0.0 | 1.96 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.01 Other | | 0.9145 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 1421086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421086 -490.99471 -490.99471 265.08899 -825.26123 328.46716 1292.061 -490.99471 0 1421100 -490.99752 -490.99752 4.5014257 19.018481 -35.838009 30.323805 -490.99752 0 1421200 -490.99811 -490.99811 0.52236838 2.4624896 6.2832873 -7.1786718 -490.99811 0 1421300 -490.99812 -490.99812 -2.9582519 2.8252814 -6.6421874 -5.0578499 -490.99812 0 1421400 -490.99812 -490.99812 0.78794478 0.82250788 0.37682642 1.1645001 -490.99812 0 1421500 -490.99812 -490.99812 0.019276541 -0.028939667 0.013929958 0.072839333 -490.99812 0 1421600 -490.99812 -490.99812 0.0034911947 0.0015284528 0.0047493489 0.0041957825 -490.99812 0 1421700 -490.99812 -490.99812 2.3205467e-06 9.567976e-06 -4.5141157e-07 -2.1549244e-06 -490.99812 0 1421747 -490.99812 -490.99812 -1.01825e-07 -1.8831378e-07 2.8411237e-07 -4.012736e-07 -490.99812 0 Loop time of 22.6759 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 = -490.994708712 -490.998120516 -490.998120516 Force two-norm initial, final = 1.28854 9.31674e-10 Force max component initial, final = 1.0233 3.17761e-10 Final line search alpha, max atom move = 1 3.17761e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.311 | 20.311 | 20.311 | 0.0 | 89.57 Neigh | 0.90098 | 0.90098 | 0.90098 | 0.0 | 3.97 Comm | 0.39279 | 0.39279 | 0.39279 | 0.0 | 1.73 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.038245 | 0.038245 | 0.038245 | 0.0 | 0.17 Other | | 1.033 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421747 -490.87977 -490.87977 247.90228 -746.12961 285.58073 1204.2557 -490.87977 0 1421800 -490.88257 -490.88257 -9.3873632 -6.1619231 -17.629287 -4.3708796 -490.88257 0 1421900 -490.88266 -490.88266 -0.48290404 -6.461319 -0.43103913 5.443646 -490.88266 0 1422000 -490.88267 -490.88267 3.159368 3.8091199 3.5326257 2.1363584 -490.88267 0 1422100 -490.88267 -490.88267 0.1647357 -2.0292916 3.5814751 -1.0579764 -490.88267 0 1422200 -490.88267 -490.88267 0.077744931 0.25368669 -0.28191515 0.26146325 -490.88267 0 1422300 -490.88267 -490.88267 7.7617126e-05 -0.00035506796 0.001439464 -0.0008515447 -490.88267 0 1422324 -490.88267 -490.88267 1.2013743e-05 0.00013810543 3.5962438e-05 -0.00013802663 -490.88267 0 Loop time of 19.9651 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.879766184 -490.882665516 -490.882665516 Force two-norm initial, final = 1.18817 5.2125e-07 Force max component initial, final = 0.953918 1.09441e-07 Final line search alpha, max atom move = 1 1.09441e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.808 | 17.808 | 17.808 | 0.0 | 89.19 Neigh | 0.88914 | 0.88914 | 0.88914 | 0.0 | 4.45 Comm | 0.32346 | 0.32346 | 0.32346 | 0.0 | 1.62 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.01 Other | | 0.9431 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422324 -490.78169 -490.78169 216.71323 -629.11542 236.0176 1043.2375 -490.78169 0 1422400 -490.7838 -490.7838 -2.3972887 2.4788701 0.51587494 -10.186611 -490.7838 0 1422500 -490.78382 -490.78382 0.22857121 0.62151678 0.19716757 -0.13297073 -490.78382 0 1422600 -490.78382 -490.78382 -0.063395699 0.052835 -0.20287678 -0.040145314 -490.78382 0 1422700 -490.78382 -490.78382 6.7378101e-05 0.00093482272 0.0060522102 -0.0067848987 -490.78382 0 1422795 -490.78382 -490.78382 -4.8321057e-08 -1.2089037e-06 -7.2759372e-07 1.7915342e-06 -490.78382 0 Loop time of 16.2312 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.781693012 -490.783817184 -490.783817184 Force two-norm initial, final = 1.0202 1.83371e-09 Force max component initial, final = 0.826504 1.4192e-09 Final line search alpha, max atom move = 1 1.4192e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.655 | 14.655 | 14.655 | 0.0 | 90.29 Neigh | 0.45756 | 0.45756 | 0.45756 | 0.0 | 2.82 Comm | 0.41892 | 0.41892 | 0.41892 | 0.0 | 2.58 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.01 Other | | 0.6979 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422795 -490.70551 -490.70551 169.12394 -484.5713 179.27119 812.67194 -490.70551 0 1422800 -490.70636 -490.70636 -92.68612 -39.242479 -150.52702 -88.288863 -490.70636 0 1422900 -490.70679 -490.70679 -2.5638366 -4.4056544 -2.3318679 -0.95398763 -490.70679 0 1423000 -490.70679 -490.70679 0.18038551 1.2707332 -0.98311572 0.25353903 -490.70679 0 1423100 -490.70679 -490.70679 -1.1392209 -0.23828911 -1.9506221 -1.2287514 -490.70679 0 1423200 -490.70679 -490.70679 -0.081553147 0.00074145338 -0.34263683 0.097235933 -490.70679 0 1423300 -490.70679 -490.70679 -0.002805232 -0.0034590453 -0.0012347991 -0.0037218515 -490.70679 0 1423400 -490.70679 -490.70679 -0.002207534 -0.00085747672 -0.0015441077 -0.0042210175 -490.70679 0 1423500 -490.70679 -490.70679 -6.8925885e-06 -0.00043147247 0.00042867567 -1.7880969e-05 -490.70679 0 1423600 -490.70679 -490.70679 -8.3610763e-09 -1.0636243e-08 -4.0299014e-09 -1.0417084e-08 -490.70679 0 1423666 -490.70679 -490.70679 8.7256754e-09 5.1182853e-08 3.4154868e-08 -5.9160695e-08 -490.70679 0 Loop time of 29.564 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 = -490.705505161 -490.706792415 -490.706792415 Force two-norm initial, final = 0.792024 6.99791e-11 Force max component initial, final = 0.643929 4.68732e-11 Final line search alpha, max atom move = 1 4.68732e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.934 | 26.934 | 26.934 | 0.0 | 91.10 Neigh | 0.60086 | 0.60086 | 0.60086 | 0.0 | 2.03 Comm | 0.64563 | 0.64563 | 0.64563 | 0.0 | 2.18 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.022428 | 0.022428 | 0.022428 | 0.0 | 0.08 Other | | 1.361 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 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 : 1423666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423666 -490.65457 -490.65457 115.96276 -320.25992 120.63952 547.50869 -490.65457 0 1423700 -490.65511 -490.65511 -49.499307 -51.39716 -45.189676 -51.911085 -490.65511 0 1423800 -490.65515 -490.65515 -1.6244966 -1.2276003 -2.0963197 -1.5495699 -490.65515 0 1423900 -490.65515 -490.65515 0.019518196 0.15179742 0.076852972 -0.1700958 -490.65515 0 1423982 -490.65515 -490.65515 -0.021620022 -0.010932093 -0.012552799 -0.041375173 -490.65515 0 Loop time of 10.9536 on 1 procs for 316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.654567651 -490.655152874 -490.655152874 Force two-norm initial, final = 0.531213 5.36738e-05 Force max component initial, final = 0.433873 3.27862e-05 Final line search alpha, max atom move = 1 3.27862e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.95 | 9.95 | 9.95 | 0.0 | 90.84 Neigh | 0.40614 | 0.40614 | 0.40614 | 0.0 | 3.71 Comm | 0.20195 | 0.20195 | 0.20195 | 0.0 | 1.84 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.01 Other | | 0.3946 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423982 -490.63094 -490.63094 54.08427 -147.40293 55.500211 254.15553 -490.63094 0 1424000 -490.63106 -490.63106 -7.4507019 -7.7794715 -5.4577268 -9.1149074 -490.63106 0 1424100 -490.63108 -490.63108 -0.87864237 0.70226035 -1.6202778 -1.7179097 -490.63108 0 1424200 -490.63108 -490.63108 -1.1340736 0.37289188 -3.3191407 -0.45597196 -490.63108 0 1424300 -490.63108 -490.63108 -1.3081845 -1.7481199 -1.3599901 -0.81644333 -490.63108 0 1424400 -490.63108 -490.63108 0.028469315 0.046974672 0.09272181 -0.054288536 -490.63108 0 1424500 -490.63108 -490.63108 -0.0015365733 -0.0060001757 0.0012167465 0.00017370918 -490.63108 0 1424600 -490.63108 -490.63108 0.00013567356 2.6095062e-05 0.0003230752 5.7850427e-05 -490.63108 0 1424630 -490.63108 -490.63108 6.4606908e-05 6.7763196e-05 2.520476e-05 0.00010085277 -490.63108 0 Loop time of 21.7214 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 = -490.630941786 -490.631079013 -490.631079013 Force two-norm initial, final = 0.246811 1.47152e-07 Force max component initial, final = 0.201421 7.99252e-08 Final line search alpha, max atom move = 1 7.99252e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.086 | 20.086 | 20.086 | 0.0 | 92.47 Neigh | 0.18943 | 0.18943 | 0.18943 | 0.0 | 0.87 Comm | 0.3479 | 0.3479 | 0.3479 | 0.0 | 1.60 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.017868 | 0.017868 | 0.017868 | 0.0 | 0.08 Other | | 1.08 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 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 : 1424630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424630 -490.63554 -490.63554 -5.7169423 33.035615 -7.7357224 -42.45072 -490.63554 0 1424700 -490.63556 -490.63556 0.32593022 0.4286788 -1.2787918 1.8279036 -490.63556 0 1424800 -490.63556 -490.63556 0.2024611 1.0615627 1.3005418 -1.7547213 -490.63556 0 1424900 -490.63556 -490.63556 0.64422301 0.67662611 0.57236163 0.68368129 -490.63556 0 1425000 -490.63556 -490.63556 0.074107537 -0.070656206 0.052570124 0.24040869 -490.63556 0 1425098 -490.63556 -490.63556 -0.00038036588 -0.0012973057 -0.00056103471 0.00071724279 -490.63556 0 Loop time of 15.6923 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.635539962 -490.635556989 -490.635556989 Force two-norm initial, final = 0.0496775 4.75613e-06 Force max component initial, final = 0.0336439 1.08334e-06 Final line search alpha, max atom move = 1 1.08334e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.405 | 14.405 | 14.405 | 0.0 | 91.80 Neigh | 0.072357 | 0.072357 | 0.072357 | 0.0 | 0.46 Comm | 0.14876 | 0.14876 | 0.14876 | 0.0 | 0.95 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.14 Other | | 1.045 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425098 -490.66815 -490.66815 -68.822318 202.75774 -70.741567 -338.48312 -490.66815 0 1425100 -490.66818 -490.66818 -79.69429 -131.96408 -71.933985 -35.184807 -490.66818 0 1425200 -490.66839 -490.66839 7.2655442 2.7544533 8.2202443 10.821935 -490.66839 0 1425300 -490.66839 -490.66839 1.9842982 1.8981003 1.5602824 2.494512 -490.66839 0 1425400 -490.66839 -490.66839 0.58618986 -0.20496269 1.2262455 0.73728675 -490.66839 0 1425500 -490.66839 -490.66839 0.04596125 -0.023871557 0.053042506 0.1087128 -490.66839 0 1425600 -490.66839 -490.66839 0.0081447689 0.0086781763 0.013998488 0.0017576419 -490.66839 0 1425700 -490.66839 -490.66839 0.00012166002 0.00019753382 0.00021063019 -4.3183944e-05 -490.66839 0 1425800 -490.66839 -490.66839 2.020561e-06 1.7847413e-06 1.2317286e-06 3.0452132e-06 -490.66839 0 1425900 -490.66839 -490.66839 -3.9700564e-08 -3.8030223e-08 3.7300613e-09 -8.4801529e-08 -490.66839 0 1425934 -490.66839 -490.66839 -1.201017e-07 -1.2282814e-07 -9.9737524e-08 -1.3773943e-07 -490.66839 0 Loop time of 28.3549 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.668154631 -490.668394012 -490.668394012 Force two-norm initial, final = 0.330378 1.68625e-10 Force max component initial, final = 0.26826 1.09167e-10 Final line search alpha, max atom move = 1 1.09167e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.653 | 25.653 | 25.653 | 0.0 | 90.47 Neigh | 0.53711 | 0.53711 | 0.53711 | 0.0 | 1.89 Comm | 0.58322 | 0.58322 | 0.58322 | 0.0 | 2.06 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 0.01 Other | | 1.579 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425934 -490.72751 -490.72751 -125.80895 373.00453 -133.34666 -617.08472 -490.72751 0 1426000 -490.72826 -490.72826 -9.9456115 -3.3535831 -9.9950201 -16.488231 -490.72826 0 1426100 -490.72828 -490.72828 -0.53242719 -2.0130469 0.10121033 0.31455499 -490.72828 0 1426200 -490.72828 -490.72828 -0.79614858 -0.93696433 -1.3113349 -0.14014656 -490.72828 0 1426300 -490.72828 -490.72828 0.4078224 0.55232416 0.48110402 0.19003901 -490.72828 0 1426400 -490.72828 -490.72828 -0.00078931653 -0.0052493732 0.0024325753 0.00044884831 -490.72828 0 1426500 -490.72828 -490.72828 -1.1173546e-05 -9.2306328e-06 -1.2575603e-05 -1.1714404e-05 -490.72828 0 1426600 -490.72828 -490.72828 1.184342e-07 -9.761974e-08 2.7893855e-07 1.739838e-07 -490.72828 0 1426700 -490.72828 -490.72828 -1.3414779e-08 -1.7300165e-08 -1.1529562e-08 -1.141461e-08 -490.72828 0 1426732 -490.72828 -490.72828 2.9703848e-08 1.1038056e-08 1.6095517e-08 6.197797e-08 -490.72828 0 Loop time of 27.2202 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.727510671 -490.728276618 -490.728276618 Force two-norm initial, final = 0.603014 5.35626e-11 Force max component initial, final = 0.489038 4.91202e-11 Final line search alpha, max atom move = 1 4.91202e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.679 | 24.679 | 24.679 | 0.0 | 90.66 Neigh | 0.76551 | 0.76551 | 0.76551 | 0.0 | 2.81 Comm | 0.49986 | 0.49986 | 0.49986 | 0.0 | 1.84 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.018196 | 0.018196 | 0.018196 | 0.0 | 0.07 Other | | 1.257 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 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 : 1426732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426732 -490.81107 -490.81107 -177.06317 519.35435 -191.6083 -858.93555 -490.81107 0 1426800 -490.81254 -490.81254 -58.805488 -36.094702 -67.455618 -72.866145 -490.81254 0 1426900 -490.81257 -490.81257 0.31877681 0.17754988 0.87570472 -0.09692418 -490.81257 0 1427000 -490.81257 -490.81257 -1.5651818 -2.4560235 -2.2187095 -0.020812443 -490.81257 0 1427100 -490.81257 -490.81257 0.0032353457 0.02415023 0.00029448706 -0.01473868 -490.81257 0 1427200 -490.81257 -490.81257 6.1900377e-05 0.00040749737 0.00061418322 -0.00083597946 -490.81257 0 1427300 -490.81257 -490.81257 1.0568342e-05 1.1116552e-05 1.1503157e-05 9.0853168e-06 -490.81257 0 1427400 -490.81257 -490.81257 4.2403633e-08 1.7926911e-07 -5.5854336e-08 3.7961295e-09 -490.81257 0 1427474 -490.81257 -490.81257 -7.9316967e-08 9.3165915e-09 -2.676736e-07 2.0406107e-08 -490.81257 0 Loop time of 25.2508 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.811068962 -490.812570141 -490.812570141 Force two-norm initial, final = 0.840252 2.15352e-10 Force max component initial, final = 0.680646 2.12105e-10 Final line search alpha, max atom move = 1 2.12105e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.718 | 22.718 | 22.718 | 0.0 | 89.97 Neigh | 0.54215 | 0.54215 | 0.54215 | 0.0 | 2.15 Comm | 0.46128 | 0.46128 | 0.46128 | 0.0 | 1.83 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0017817 | 0.0017817 | 0.0017817 | 0.0 | 0.01 Other | | 1.527 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427474 -490.91493 -490.91493 -217.00334 646.98208 -241.63654 -1056.3556 -490.91493 0 1427500 -490.91703 -490.91703 -11.084321 -81.988212 23.572346 25.162903 -490.91703 0 1427600 -490.91723 -490.91723 -8.6292676 -17.404791 30.674602 -39.157614 -490.91723 0 1427700 -490.91723 -490.91723 0.87719449 1.0546754 2.1172783 -0.54037026 -490.91723 0 1427800 -490.91723 -490.91723 0.028309055 0.011779612 0.065417804 0.0077297502 -490.91723 0 1427900 -490.91723 -490.91723 -5.9124956e-06 -9.02473e-06 -8.7589271e-06 4.6170244e-08 -490.91723 0 1428000 -490.91723 -490.91723 -1.4494548e-07 -2.1976782e-07 -3.8302178e-08 -1.7676646e-07 -490.91723 0 1428100 -490.91723 -490.91723 -5.8726296e-10 6.8835143e-09 -5.5656908e-09 -3.0796124e-09 -490.91723 0 1428144 -490.91723 -490.91723 -5.619714e-09 4.5408563e-10 -6.8377028e-09 -1.0475525e-08 -490.91723 0 Loop time of 22.7541 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 = -490.914928896 -490.917233111 -490.917233111 Force two-norm initial, final = 1.03746 1.01572e-11 Force max component initial, final = 0.836987 8.301e-12 Final line search alpha, max atom move = 1 8.301e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.645 | 20.645 | 20.645 | 0.0 | 90.73 Neigh | 0.47541 | 0.47541 | 0.47541 | 0.0 | 2.09 Comm | 0.56164 | 0.56164 | 0.56164 | 0.0 | 2.47 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.10 Other | | 1.049 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428144 -491.03344 -491.03344 -248.38591 736.19326 -289.41801 -1191.933 -491.03344 0 1428200 -491.03635 -491.03635 47.575765 161.07716 -4.0360183 -14.31385 -491.03635 0 1428300 -491.03644 -491.03644 -5.0656326 -3.6665835 -5.8264812 -5.703833 -491.03644 0 1428400 -491.03644 -491.03644 -1.3938514 -0.55269735 -1.2885969 -2.34026 -491.03644 0 1428500 -491.03644 -491.03644 0.19508433 -1.2146396 -1.0351063 2.8349989 -491.03644 0 1428600 -491.03644 -491.03644 0.0020309241 -0.05341743 0.065326549 -0.0058163458 -491.03644 0 1428700 -491.03644 -491.03644 -0.00018192457 -1.2457717e-06 -0.0004519456 -9.258234e-05 -491.03644 0 1428800 -491.03644 -491.03644 -9.3448271e-05 -0.00014015006 -8.4335699e-05 -5.5859054e-05 -491.03644 0 1428899 -491.03644 -491.03644 -5.530351e-09 2.3485726e-08 -2.7795872e-08 -1.2280907e-08 -491.03644 0 Loop time of 25.6197 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 = -491.033442381 -491.036439398 -491.036439398 Force two-norm initial, final = 1.17572 1.45604e-10 Force max component initial, final = 0.944272 4.65325e-11 Final line search alpha, max atom move = 1 4.65325e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.192 | 23.192 | 23.192 | 0.0 | 90.52 Neigh | 0.60487 | 0.60487 | 0.60487 | 0.0 | 2.36 Comm | 0.37166 | 0.37166 | 0.37166 | 0.0 | 1.45 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.022244 | 0.022244 | 0.022244 | 0.0 | 0.09 Other | | 1.428 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 1428899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428899 -491.15907 -491.15907 -259.00546 792.29385 -322.97876 -1246.3315 -491.15907 0 1428900 -491.15939 -491.15939 209.17196 291.89627 49.811635 285.80798 -491.15939 0 1429000 -491.16239 -491.16239 2.9504659 19.055893 -21.504508 11.300013 -491.16239 0 1429100 -491.16243 -491.16243 -3.8061108 -6.7160598 0.75284605 -5.4551187 -491.16243 0 1429200 -491.16243 -491.16243 -0.47022363 -2.0543028 -0.93566386 1.5792958 -491.16243 0 1429300 -491.16243 -491.16243 0.016643781 0.0060619934 -0.0038805697 0.047749918 -491.16243 0 1429368 -491.16243 -491.16243 0.014410155 0.020198163 0.00068889007 0.022343411 -491.16243 0 Loop time of 16.6503 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.159071207 -491.162429993 -491.162429993 Force two-norm initial, final = 1.24193 2.42777e-05 Force max component initial, final = 0.987204 1.77004e-05 Final line search alpha, max atom move = 1 1.77004e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.518 | 14.518 | 14.518 | 0.0 | 87.20 Neigh | 0.95542 | 0.95542 | 0.95542 | 0.0 | 5.74 Comm | 0.37926 | 0.37926 | 0.37926 | 0.0 | 2.28 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.13 Other | | 0.7753 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429368 -491.28219 -491.28219 -250.08814 803.32728 -346.80459 -1206.7871 -491.28219 0 1429400 -491.28517 -491.28517 8.3871317 46.723054 -25.341015 3.7793568 -491.28517 0 1429500 -491.28542 -491.28542 -2.0657726 -2.0686653 -1.7563339 -2.3723187 -491.28542 0 1429600 -491.28542 -491.28542 0.80309086 -0.94232839 2.5723165 0.77928452 -491.28542 0 1429700 -491.28542 -491.28542 -0.18524398 -0.31476191 -0.051406759 -0.18956328 -491.28542 0 1429800 -491.28542 -491.28542 -0.084673726 -0.081318435 -0.1245464 -0.048156348 -491.28542 0 1429900 -491.28542 -491.28542 -0.0029763128 0.0004325628 0.0040995581 -0.013461059 -491.28542 0 1430000 -491.28542 -491.28542 -0.00020849349 -0.0001518865 -8.0815316e-05 -0.00039277864 -491.28542 0 1430100 -491.28542 -491.28542 -8.6232827e-06 -2.2004295e-06 -9.4265119e-07 -2.2726767e-05 -491.28542 0 1430200 -491.28542 -491.28542 3.9389323e-09 1.217975e-09 1.5327505e-08 -4.7286828e-09 -491.28542 0 1430300 -491.28542 -491.28542 7.1187083e-09 -5.6561218e-10 2.1654168e-08 2.6756938e-10 -491.28542 0 1430400 -491.28542 -491.28542 8.2422546e-09 1.8295028e-08 8.6378977e-09 -2.2061623e-09 -491.28542 0 1430449 -491.28542 -491.28542 2.1828497e-09 4.7509044e-09 -9.8813299e-10 2.7857777e-09 -491.28542 0 Loop time of 36.7747 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.282187353 -491.285424176 -491.285424176 Force two-norm initial, final = 1.22339 5.2873e-12 Force max component initial, final = 0.95572 3.76069e-12 Final line search alpha, max atom move = 1 3.76069e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.5 | 33.5 | 33.5 | 0.0 | 91.10 Neigh | 0.73407 | 0.73407 | 0.73407 | 0.0 | 2.00 Comm | 0.57219 | 0.57219 | 0.57219 | 0.0 | 1.56 Output | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.00 Modify | 0.0026293 | 0.0026293 | 0.0026293 | 0.0 | 0.01 Other | | 1.965 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430449 -491.39145 -491.39145 -221.48619 752.24052 -355.79343 -1060.9057 -491.39145 0 1430500 -491.39393 -491.39393 -25.08014 -32.298899 -30.120443 -12.821079 -491.39393 0 1430600 -491.39402 -491.39402 -1.3640929 4.0505749 3.5835228 -11.726376 -491.39402 0 1430700 -491.39402 -491.39402 0.032148273 0.37148375 -0.20650022 -0.068538709 -491.39402 0 1430800 -491.39402 -491.39402 0.13731966 0.08572936 0.16977728 0.15645234 -491.39402 0 1430900 -491.39402 -491.39402 -0.026499888 -0.020749092 -0.025821659 -0.032928913 -491.39402 0 1431000 -491.39402 -491.39402 0.00016074686 -0.0031136119 -0.002586976 0.0061828285 -491.39402 0 1431100 -491.39402 -491.39402 1.0846706e-05 1.35179e-05 1.208655e-05 6.9356681e-06 -491.39402 0 1431143 -491.39402 -491.39402 -8.3712989e-07 -5.1713076e-07 -8.35228e-07 -1.1590309e-06 -491.39402 0 Loop time of 23.8694 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.391453254 -491.394024061 -491.394024061 Force two-norm initial, final = 1.10484 2.41921e-09 Force max component initial, final = 0.840055 9.1788e-10 Final line search alpha, max atom move = 1 9.1788e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.822 | 21.822 | 21.822 | 0.0 | 91.42 Neigh | 0.5877 | 0.5877 | 0.5877 | 0.0 | 2.46 Comm | 0.37442 | 0.37442 | 0.37442 | 0.0 | 1.57 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0017264 | 0.0017264 | 0.0017264 | 0.0 | 0.01 Other | | 1.083 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431143 -491.47466 -491.47466 -165.24736 644.13724 -340.88758 -798.99175 -491.47466 0 1431200 -491.47612 -491.47612 7.2465948 27.902215 -7.2223196 1.0598892 -491.47612 0 1431300 -491.47619 -491.47619 3.8367739 7.0210867 -5.0783844 9.5676193 -491.47619 0 1431400 -491.47619 -491.47619 -1.0096585 -1.4931464 -2.3275566 0.79172756 -491.47619 0 1431500 -491.47619 -491.47619 0.13929155 0.20268602 0.062434597 0.15275403 -491.47619 0 1431600 -491.47619 -491.47619 -0.0013446247 0.012591114 -0.010763431 -0.0058615572 -491.47619 0 1431700 -491.47619 -491.47619 -6.3002228e-06 -2.0942019e-06 -3.0061695e-05 1.3255228e-05 -491.47619 0 1431800 -491.47619 -491.47619 3.1573294e-07 5.6703068e-07 5.2735383e-08 3.2743275e-07 -491.47619 0 1431900 -491.47619 -491.47619 -1.0353674e-08 -1.2992429e-08 7.053685e-09 -2.5122278e-08 -491.47619 0 1431966 -491.47619 -491.47619 -3.9081829e-10 5.0339456e-09 -1.6710004e-10 -6.0393004e-09 -491.47619 0 Loop time of 28.1486 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.474663312 -491.476187639 -491.476187639 Force two-norm initial, final = 0.883259 6.92124e-12 Force max component initial, final = 0.632577 4.78196e-12 Final line search alpha, max atom move = 1 4.78196e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.617 | 25.617 | 25.617 | 0.0 | 91.01 Neigh | 0.55946 | 0.55946 | 0.55946 | 0.0 | 1.99 Comm | 0.5277 | 0.5277 | 0.5277 | 0.0 | 1.87 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.08 Other | | 1.421 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431966 -491.52037 -491.52037 -93.681282 476.47654 -313.55713 -443.96325 -491.52037 0 1432000 -491.52085 -491.52085 60.573844 98.188008 76.817691 6.7158337 -491.52085 0 1432100 -491.52088 -491.52088 -0.20058428 0.94822608 -0.57345401 -0.97652491 -491.52088 0 1432200 -491.52088 -491.52088 -2.7017585 -2.4507443 -2.0912316 -3.5632996 -491.52088 0 1432300 -491.52088 -491.52088 -0.22648096 -0.5146089 0.015502705 -0.18033668 -491.52088 0 1432400 -491.52088 -491.52088 0.010444849 0.015272625 0.0080086554 0.0080532657 -491.52088 0 1432500 -491.52088 -491.52088 0.0036015723 0.0076301492 0.00024029988 0.002934268 -491.52088 0 1432600 -491.52088 -491.52088 6.2731671e-05 5.3632544e-05 4.1971453e-05 9.2591015e-05 -491.52088 0 1432700 -491.52088 -491.52088 -3.4727361e-08 -5.4246174e-08 1.8594695e-09 -5.1795378e-08 -491.52088 0 1432750 -491.52088 -491.52088 -1.6729606e-07 1.9027177e-07 -2.7858611e-07 -4.1357383e-07 -491.52088 0 Loop time of 26.7661 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.520366555 -491.520884854 -491.520884854 Force two-norm initial, final = 0.585211 4.2496e-10 Force max component initial, final = 0.377198 3.27422e-10 Final line search alpha, max atom move = 1 3.27422e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.221 | 24.221 | 24.221 | 0.0 | 90.49 Neigh | 0.60952 | 0.60952 | 0.60952 | 0.0 | 2.28 Comm | 0.54327 | 0.54327 | 0.54327 | 0.0 | 2.03 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.018206 | 0.018206 | 0.018206 | 0.0 | 0.07 Other | | 1.373 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9243 ave 9243 max 9243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432750 -491.52022 -491.52022 1.8064065 265.02861 -259.32817 -0.28122129 -491.52022 0 1432800 -491.52027 -491.52027 9.1523244 -5.1345453 10.168524 22.422995 -491.52027 0 1432900 -491.52028 -491.52028 -2.8573046 -1.3997922 -2.9492295 -4.222892 -491.52028 0 1433000 -491.52028 -491.52028 0.95745764 -2.8410062 0.74420453 4.9691746 -491.52028 0 1433100 -491.52028 -491.52028 0.0086406367 0.0089059312 0.034401327 -0.017385348 -491.52028 0 1433200 -491.52028 -491.52028 0.00011454045 -0.00042739665 0.00052887027 0.00024214774 -491.52028 0 1433300 -491.52028 -491.52028 1.2436143e-07 8.709126e-08 1.1171213e-07 1.742809e-07 -491.52028 0 1433400 -491.52028 -491.52028 2.5307694e-08 6.0180747e-08 5.4952293e-09 1.0247105e-08 -491.52028 0 1433500 -491.52028 -491.52028 -3.4352256e-10 -3.6708079e-10 1.255515e-09 -1.9190019e-09 -491.52028 0 1433523 -491.52028 -491.52028 1.3620498e-10 1.7678515e-09 -1.0591821e-09 -3.0005444e-10 -491.52028 0 Loop time of 25.8957 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 = -491.520218342 -491.520278395 -491.520278395 Force two-norm initial, final = 0.295695 3.31127e-12 Force max component initial, final = 0.209796 1.39927e-12 Final line search alpha, max atom move = 1 1.39927e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.166 | 24.166 | 24.166 | 0.0 | 93.32 Neigh | 0.26686 | 0.26686 | 0.26686 | 0.0 | 1.03 Comm | 0.32837 | 0.32837 | 0.32837 | 0.0 | 1.27 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.01 Other | | 1.132 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433523 -491.47115 -491.47115 99.803238 19.530036 -197.60012 477.47979 -491.47115 0 1433600 -491.47167 -491.47167 -15.836528 -18.781713 -6.6944094 -22.033463 -491.47167 0 1433700 -491.47168 -491.47168 -1.2321822 -0.013121944 -2.0045388 -1.6788858 -491.47168 0 1433800 -491.47168 -491.47168 0.16368949 0.18677507 0.24041311 0.063880284 -491.47168 0 1433900 -491.47168 -491.47168 0.00020936153 0.0001449895 0.00013907735 0.00034401776 -491.47168 0 1434000 -491.47168 -491.47168 -1.3308306e-07 -3.9706946e-07 -6.6221227e-08 6.4041513e-08 -491.47168 0 1434021 -491.47168 -491.47168 7.4717172e-08 2.441842e-08 1.2941081e-07 7.0322289e-08 -491.47168 0 Loop time of 17.2144 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.471145396 -491.471679513 -491.471679513 Force two-norm initial, final = 0.430988 1.36984e-10 Force max component initial, final = 0.377971 1.02453e-10 Final line search alpha, max atom move = 1 1.02453e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.627 | 15.627 | 15.627 | 0.0 | 90.78 Neigh | 0.4974 | 0.4974 | 0.4974 | 0.0 | 2.89 Comm | 0.39067 | 0.39067 | 0.39067 | 0.0 | 2.27 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.01 Other | | 0.6977 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434021 -491.37621 -491.37621 198.35228 -215.08766 -131.29747 941.44198 -491.37621 0 1434100 -491.3781 -491.3781 12.669362 15.496219 -18.074704 40.586572 -491.3781 0 1434200 -491.37812 -491.37812 3.0005276 5.2035491 1.3628629 2.4351709 -491.37812 0 1434300 -491.37812 -491.37812 -0.48771114 -0.24014996 -0.59938098 -0.62360246 -491.37812 0 1434400 -491.37812 -491.37812 -0.091540669 -0.1407154 -0.029164568 -0.10474204 -491.37812 0 1434500 -491.37812 -491.37812 -6.8886223e-05 -0.00011454382 -5.7931121e-05 -3.4183729e-05 -491.37812 0 1434600 -491.37812 -491.37812 1.3827274e-08 3.2601485e-08 3.95582e-09 4.9245163e-09 -491.37812 0 1434607 -491.37812 -491.37812 3.8471753e-08 1.683616e-08 -2.016201e-08 1.1874111e-07 -491.37812 0 Loop time of 20.0972 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.376212144 -491.378115274 -491.378115274 Force two-norm initial, final = 0.812855 9.71936e-11 Force max component initial, final = 0.745286 9.3989e-11 Final line search alpha, max atom move = 1 9.3989e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 89.84 Neigh | 0.66166 | 0.66166 | 0.66166 | 0.0 | 3.29 Comm | 0.4565 | 0.4565 | 0.4565 | 0.0 | 2.27 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.11 Other | | 0.9009 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1434607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434607 -491.24399 -491.24399 274.68248 -433.47122 -71.14465 1328.6633 -491.24399 0 1434700 -491.24767 -491.24767 -21.110069 -38.566973 -11.319578 -13.443655 -491.24767 0 1434800 -491.24768 -491.24768 -1.821827 -0.62783781 -4.0576245 -0.7800188 -491.24768 0 1434900 -491.24768 -491.24768 -1.0474989 -1.7280838 -2.2787165 0.86430369 -491.24768 0 1435000 -491.24768 -491.24768 -0.45260762 -0.61103935 -0.40514938 -0.34163413 -491.24768 0 1435100 -491.24768 -491.24768 0.026814842 -0.017616345 0.073901138 0.024159732 -491.24768 0 1435200 -491.24768 -491.24768 0.0029357417 0.010664212 -0.0015962007 -0.00026078577 -491.24768 0 1435300 -491.24768 -491.24768 1.9573974e-05 1.6485313e-05 1.4493796e-05 2.7742812e-05 -491.24768 0 1435400 -491.24768 -491.24768 -4.7109538e-08 -7.2645864e-08 -2.439495e-08 -4.4287801e-08 -491.24768 0 1435466 -491.24768 -491.24768 5.6948114e-09 5.3852714e-09 -7.0150547e-09 1.8714218e-08 -491.24768 0 Loop time of 29.2661 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.243994673 -491.247682483 -491.247682483 Force two-norm initial, final = 1.16457 2.25239e-11 Force max component initial, final = 1.05195 1.48142e-11 Final line search alpha, max atom move = 1 1.48142e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.188 | 26.188 | 26.188 | 0.0 | 89.48 Neigh | 0.77599 | 0.77599 | 0.77599 | 0.0 | 2.65 Comm | 0.54308 | 0.54308 | 0.54308 | 0.0 | 1.86 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.002017 | 0.002017 | 0.002017 | 0.0 | 0.01 Other | | 1.756 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435466 -491.08636 -491.08636 334.74779 -600.30608 -11.50175 1616.0512 -491.08636 0 1435500 -491.09138 -491.09138 -61.444921 -81.337255 -14.452027 -88.545482 -491.09138 0 1435600 -491.09165 -491.09165 -0.73401189 -1.1311376 -1.0402347 -0.03066345 -491.09165 0 1435700 -491.09165 -491.09165 0.15131456 0.059450909 0.82089872 -0.42640594 -491.09165 0 1435800 -491.09165 -491.09165 -0.25605849 -0.55273707 -0.36731421 0.1518758 -491.09165 0 1435900 -491.09165 -491.09165 -5.0549794e-05 0.00012219623 -0.00013395858 -0.00013988703 -491.09165 0 1436000 -491.09165 -491.09165 5.5554492e-09 -1.2731691e-08 -6.6345148e-09 3.6032554e-08 -491.09165 0 1436098 -491.09165 -491.09165 6.4852041e-09 7.6053732e-09 8.725599e-09 3.1246399e-09 -491.09165 0 Loop time of 21.5474 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 = -491.086358055 -491.091650031 -491.091650031 Force two-norm initial, final = 1.43208 1.31843e-11 Force max component initial, final = 1.27969 6.91042e-12 Final line search alpha, max atom move = 1 6.91042e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.472 | 19.472 | 19.472 | 0.0 | 90.37 Neigh | 0.5688 | 0.5688 | 0.5688 | 0.0 | 2.64 Comm | 0.4317 | 0.4317 | 0.4317 | 0.0 | 2.00 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.01 Other | | 1.073 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436098 -490.91593 -490.91593 369.22097 -709.95346 28.929065 1788.6873 -490.91593 0 1436100 -490.91656 -490.91656 376.235 659.0015 451.44031 18.263179 -490.91656 0 1436200 -490.92217 -490.92217 -11.336459 -4.7981579 -8.6875499 -20.52367 -490.92217 0 1436300 -490.92219 -490.92219 2.350479 -1.3330991 4.4956718 3.8888644 -490.92219 0 1436400 -490.92219 -490.92219 -0.4677904 0.13337825 -0.87023513 -0.66651433 -490.92219 0 1436500 -490.92219 -490.92219 -0.0046679705 0.0065448267 -0.020942953 0.00039421477 -490.92219 0 1436600 -490.92219 -490.92219 -4.3679905e-05 -4.529993e-05 -4.5626067e-05 -4.0113719e-05 -490.92219 0 1436693 -490.92219 -490.92219 5.9931452e-08 4.4374268e-08 6.5245906e-08 7.0174182e-08 -490.92219 0 Loop time of 20.5619 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 = -490.915925177 -490.922186619 -490.922186619 Force two-norm initial, final = 1.59608 1.19951e-10 Force max component initial, final = 1.41669 5.55694e-11 Final line search alpha, max atom move = 1 5.55694e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.623 | 18.623 | 18.623 | 0.0 | 90.57 Neigh | 0.56648 | 0.56648 | 0.56648 | 0.0 | 2.76 Comm | 0.42642 | 0.42642 | 0.42642 | 0.0 | 2.07 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.01 Other | | 0.9447 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436693 -490.74435 -490.74435 376.90286 -759.91391 56.636145 1833.9863 -490.74435 0 1436700 -490.74875 -490.74875 390.7151 290.49244 65.278953 816.37392 -490.74875 0 1436800 -490.75073 -490.75073 -29.104679 -54.294186 -12.774482 -20.245368 -490.75073 0 1436900 -490.75076 -490.75076 0.07026135 -1.9939503 0.90622107 1.2985133 -490.75076 0 1437000 -490.75076 -490.75076 0.031529556 -0.18435025 -0.24362036 0.52255927 -490.75076 0 1437100 -490.75076 -490.75076 -0.019901095 -0.026195766 -0.0063060606 -0.027201458 -490.75076 0 1437200 -490.75076 -490.75076 -0.00016890989 -0.00020320962 -0.00021701598 -8.6504061e-05 -490.75076 0 1437300 -490.75076 -490.75076 -1.1247423e-05 -5.2136567e-06 -1.2480823e-05 -1.604779e-05 -490.75076 0 1437400 -490.75076 -490.75076 4.6355518e-08 3.3254921e-07 1.8424764e-07 -3.777303e-07 -490.75076 0 1437500 -490.75076 -490.75076 -3.0393337e-08 -1.5351792e-08 -5.6941951e-08 -1.8886267e-08 -490.75076 0 1437563 -490.75076 -490.75076 -2.0550252e-09 -2.0255375e-09 -1.0900494e-09 -3.0494887e-09 -490.75076 0 Loop time of 30.0762 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.744349688 -490.75075871 -490.75075871 Force two-norm initial, final = 1.64513 4.72289e-12 Force max component initial, final = 1.4529 2.41541e-12 Final line search alpha, max atom move = 1 2.41541e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.721 | 26.721 | 26.721 | 0.0 | 88.84 Neigh | 1.2371 | 1.2371 | 1.2371 | 0.0 | 4.11 Comm | 0.51656 | 0.51656 | 0.51656 | 0.0 | 1.72 Output | 0.020922 | 0.020922 | 0.020922 | 0.0 | 0.07 Modify | 0.0021029 | 0.0021029 | 0.0021029 | 0.0 | 0.01 Other | | 1.579 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437563 -490.5813 -490.5813 361.78605 -753.46418 72.541678 1766.2806 -490.5813 0 1437600 -490.58678 -490.58678 -20.87855 33.658731 -208.78277 112.48839 -490.58678 0 1437700 -490.58713 -490.58713 -3.4851062 8.7118743 -31.56547 12.398277 -490.58713 0 1437800 -490.58714 -490.58714 -0.75539617 -0.83875041 -2.2499613 0.82252318 -490.58714 0 1437900 -490.58714 -490.58714 -0.0032482151 -0.18751778 0.8785139 -0.70074077 -490.58714 0 1438000 -490.58714 -490.58714 -0.11952989 -0.023669057 -0.19845069 -0.13646992 -490.58714 0 1438100 -490.58714 -490.58714 -0.012624348 0.0089459044 -0.047195944 0.00037699554 -490.58714 0 1438200 -490.58714 -490.58714 -3.6313235e-05 -3.1675426e-05 6.1128515e-06 -8.3377131e-05 -490.58714 0 1438300 -490.58714 -490.58714 -3.2265809e-05 5.21847e-05 -9.1093168e-05 -5.7888957e-05 -490.58714 0 1438400 -490.58714 -490.58714 -3.6603446e-08 -2.1496682e-07 -4.4019791e-08 1.4917627e-07 -490.58714 0 1438455 -490.58714 -490.58714 -5.8675272e-08 -7.0262304e-08 -2.9469887e-08 -7.6293625e-08 -490.58714 0 Loop time of 30.7659 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.581304085 -490.587136384 -490.587136384 Force two-norm initial, final = 1.59068 9.12983e-11 Force max component initial, final = 1.3996 6.04459e-11 Final line search alpha, max atom move = 1 6.04459e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.739 | 27.739 | 27.739 | 0.0 | 90.16 Neigh | 0.78555 | 0.78555 | 0.78555 | 0.0 | 2.55 Comm | 0.68502 | 0.68502 | 0.68502 | 0.0 | 2.23 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.07 Other | | 1.534 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438455 -490.43433 -490.43433 330.87297 -700.71706 79.374115 1613.9619 -490.43433 0 1438500 -490.43895 -490.43895 -136.89295 -182.28965 -127.25875 -101.13045 -490.43895 0 1438600 -490.43909 -490.43909 0.17730728 -2.644792 -0.038453913 3.2151678 -490.43909 0 1438700 -490.4391 -490.4391 0.70558584 0.7483808 0.91328166 0.45509505 -490.4391 0 1438800 -490.4391 -490.4391 0.63742135 0.63221265 0.55079368 0.72925773 -490.4391 0 1438900 -490.4391 -490.4391 0.15939326 0.46564637 0.21051771 -0.19798429 -490.4391 0 1439000 -490.4391 -490.4391 0.0021823392 -0.0037187767 0.0082771727 0.0019886215 -490.4391 0 1439100 -490.4391 -490.4391 0.00048927276 0.00038816289 -0.00046569813 0.0015453535 -490.4391 0 1439200 -490.4391 -490.4391 -2.6185072e-05 -2.8515469e-05 -2.5349402e-05 -2.4690346e-05 -490.4391 0 1439300 -490.4391 -490.4391 4.0317429e-09 1.9455958e-08 -1.5261357e-08 7.9006285e-09 -490.4391 0 1439341 -490.4391 -490.4391 5.8950702e-10 1.157188e-09 1.6938725e-09 -1.0825395e-09 -490.4391 0 Loop time of 30.3574 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 = -490.434325488 -490.439100054 -490.439100054 Force two-norm initial, final = 1.45684 4.05227e-12 Force max component initial, final = 1.27921 1.34272e-12 Final line search alpha, max atom move = 1 1.34272e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.675 | 27.675 | 27.675 | 0.0 | 91.16 Neigh | 0.74658 | 0.74658 | 0.74658 | 0.0 | 2.46 Comm | 0.56837 | 0.56837 | 0.56837 | 0.0 | 1.87 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0021324 | 0.0021324 | 0.0021324 | 0.0 | 0.01 Other | | 1.365 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439341 -490.30907 -490.30907 283.67486 -612.42583 72.91771 1390.5327 -490.30907 0 1439400 -490.31249 -490.31249 -5.1591524 6.0612986 -13.076101 -8.4626544 -490.31249 0 1439500 -490.31256 -490.31256 4.3358111 6.0934975 7.8626462 -0.94871049 -490.31256 0 1439600 -490.31256 -490.31256 -3.3860741 -4.9888868 -6.0529615 0.88362606 -490.31256 0 1439700 -490.31256 -490.31256 -1.5246904 -2.6254638 -1.9104257 -0.038181859 -490.31256 0 1439800 -490.31256 -490.31256 -0.15681947 -0.15785737 0.011019736 -0.32362078 -490.31256 0 1439900 -490.31256 -490.31256 -0.0011002028 -0.00068656167 -0.0026475431 3.3496328e-05 -490.31256 0 1440000 -490.31256 -490.31256 -0.00022739098 -0.00083559857 0.00061478666 -0.00046136103 -490.31256 0 1440100 -490.31256 -490.31256 1.3878334e-07 4.8024198e-07 1.9819722e-08 -8.3711677e-08 -490.31256 0 1440200 -490.31256 -490.31256 -5.1560893e-09 -1.5451977e-09 -3.8128178e-09 -1.0110253e-08 -490.31256 0 1440300 -490.31256 -490.31256 1.2166358e-09 1.1601197e-09 1.75781e-10 2.3140065e-09 -490.31256 0 1440327 -490.31256 -490.31256 -2.4637972e-09 -2.5636922e-09 -7.4363787e-10 -4.0840615e-09 -490.31256 0 Loop time of 33.4397 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.309071048 -490.312564303 -490.312564303 Force two-norm initial, final = 1.25739 4.38054e-12 Force max component initial, final = 1.10237 3.23738e-12 Final line search alpha, max atom move = 1 3.23738e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.56 | 30.56 | 30.56 | 0.0 | 91.39 Neigh | 0.73299 | 0.73299 | 0.73299 | 0.0 | 2.19 Comm | 0.48729 | 0.48729 | 0.48729 | 0.0 | 1.46 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.043182 | 0.043182 | 0.043182 | 0.0 | 0.13 Other | | 1.616 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440327 -490.20954 -490.20954 227.63348 -491.11518 62.238923 1111.7767 -490.20954 0 1440400 -490.21174 -490.21174 3.4906474 -13.515927 12.084137 11.903732 -490.21174 0 1440500 -490.21176 -490.21176 2.3345748 2.4788253 1.3172936 3.2076056 -490.21176 0 1440600 -490.21176 -490.21176 -0.16316546 -0.18446976 2.1598252 -2.4648519 -490.21176 0 1440700 -490.21176 -490.21176 0.43268106 1.8867392 1.4910064 -2.0797024 -490.21176 0 1440800 -490.21176 -490.21176 -0.012721006 -0.03535714 0.13956894 -0.14237481 -490.21176 0 1440900 -490.21176 -490.21176 0.062901393 0.053009722 0.045376493 0.090317964 -490.21176 0 1441000 -490.21176 -490.21176 -0.0019367407 -0.00099485725 -0.0047794527 -3.5912163e-05 -490.21176 0 1441100 -490.21176 -490.21176 -6.2656272e-08 5.847851e-07 3.8334678e-06 -4.6062217e-06 -490.21176 0 1441200 -490.21176 -490.21176 -1.5623077e-08 1.7025922e-09 1.512744e-08 -6.3699262e-08 -490.21176 0 1441261 -490.21176 -490.21176 -1.627843e-09 -8.6606024e-10 -5.0061667e-09 9.886979e-10 -490.21176 0 Loop time of 31.736 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.209542309 -490.211763638 -490.211763638 Force two-norm initial, final = 1.00577 9.94062e-12 Force max component initial, final = 0.881554 3.96989e-12 Final line search alpha, max atom move = 1 3.96989e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.932 | 28.932 | 28.932 | 0.0 | 91.16 Neigh | 0.75854 | 0.75854 | 0.75854 | 0.0 | 2.39 Comm | 0.56742 | 0.56742 | 0.56742 | 0.0 | 1.79 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.0022404 | 0.0022404 | 0.0022404 | 0.0 | 0.01 Other | | 1.476 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441261 -490.13842 -490.13842 163.25728 -352.73176 45.083923 797.41967 -490.13842 0 1441300 -490.13951 -490.13951 1.7754093 40.788358 -26.433592 -9.0285379 -490.13951 0 1441400 -490.13957 -490.13957 -1.2797542 -0.86457432 -3.7651599 0.79047151 -490.13957 0 1441500 -490.13957 -490.13957 1.2203962 1.6208981 0.62681831 1.4134723 -490.13957 0 1441600 -490.13957 -490.13957 0.21639555 0.20199179 0.48007065 -0.03287578 -490.13957 0 1441700 -490.13957 -490.13957 -0.037598998 -0.030608709 -0.098830588 0.016642305 -490.13957 0 1441800 -490.13957 -490.13957 -0.00032982879 -0.00063833251 -0.00026204721 -8.9106633e-05 -490.13957 0 1441900 -490.13957 -490.13957 -6.6570916e-06 -1.2874997e-05 3.4536663e-05 -4.1632941e-05 -490.13957 0 1441939 -490.13957 -490.13957 -4.0446863e-07 -6.5181205e-08 -1.5330435e-06 3.8481886e-07 -490.13957 0 Loop time of 23.1678 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.138422306 -490.139570732 -490.139570732 Force two-norm initial, final = 0.721603 1.43122e-09 Force max component initial, final = 0.632395 1.21587e-09 Final line search alpha, max atom move = 1 1.21587e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.881 | 20.881 | 20.881 | 0.0 | 90.13 Neigh | 0.58426 | 0.58426 | 0.58426 | 0.0 | 2.52 Comm | 0.53596 | 0.53596 | 0.53596 | 0.0 | 2.31 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0016434 | 0.0016434 | 0.0016434 | 0.0 | 0.01 Other | | 1.164 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441939 -490.09739 -490.09739 93.362906 -205.05321 22.484354 462.65757 -490.09739 0 1442000 -490.09778 -490.09778 -15.804696 -3.099773 8.7804843 -53.094799 -490.09778 0 1442100 -490.09778 -490.09778 3.0986975 0.35807774 6.906694 2.0313207 -490.09778 0 1442200 -490.09779 -490.09779 -1.4609561 -1.4294997 -4.0828497 1.1294811 -490.09779 0 1442300 -490.09779 -490.09779 -0.25396915 -0.12624059 0.860547 -1.4962139 -490.09779 0 1442400 -490.09779 -490.09779 -0.02983579 -0.1391195 -0.051484209 0.10109634 -490.09779 0 1442500 -490.09779 -490.09779 0.00091254318 0.00094876444 0.0038227066 -0.0020338415 -490.09779 0 1442583 -490.09779 -490.09779 0.001560438 0.0011578865 0.0022090459 0.0013143817 -490.09779 0 Loop time of 21.7908 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.097391062 -490.097785387 -490.097785387 Force two-norm initial, final = 0.418979 2.24317e-06 Force max component initial, final = 0.366954 1.75217e-06 Final line search alpha, max atom move = 1 1.75217e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.94 | 19.94 | 19.94 | 0.0 | 91.51 Neigh | 0.43892 | 0.43892 | 0.43892 | 0.0 | 2.01 Comm | 0.40334 | 0.40334 | 0.40334 | 0.0 | 1.85 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.01 Other | | 1.007 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 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 : 1442583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442583 -490.08729 -490.08729 23.368364 -51.205927 6.0371826 115.27384 -490.08729 0 1442600 -490.08732 -490.08732 17.083554 -16.364422 14.265299 53.349784 -490.08732 0 1442700 -490.08733 -490.08733 0.33800515 0.72482305 0.1125488 0.1766436 -490.08733 0 1442800 -490.08733 -490.08733 -0.76497603 -1.5379699 -0.011644986 -0.74531317 -490.08733 0 1442900 -490.08733 -490.08733 -0.24056757 -0.03362348 -0.29115172 -0.3969275 -490.08733 0 1443000 -490.08733 -490.08733 -0.001772638 0.011185359 0.0097364226 -0.026239695 -490.08733 0 1443100 -490.08733 -490.08733 -2.8522879e-05 -1.5425209e-05 0.00015856442 -0.00022870784 -490.08733 0 1443200 -490.08733 -490.08733 -2.6372778e-08 -1.62796e-07 -6.2057249e-08 1.4573491e-07 -490.08733 0 1443250 -490.08733 -490.08733 -1.806085e-09 4.7794029e-09 -1.0101477e-10 -1.0096643e-08 -490.08733 0 Loop time of 22.2644 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 = -490.087285528 -490.087326049 -490.087326049 Force two-norm initial, final = 0.107152 1.58038e-11 Force max component initial, final = 0.091435 8.00858e-12 Final line search alpha, max atom move = 1 8.00858e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.628 | 20.628 | 20.628 | 0.0 | 92.65 Neigh | 0.14876 | 0.14876 | 0.14876 | 0.0 | 0.67 Comm | 0.42718 | 0.42718 | 0.42718 | 0.0 | 1.92 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.01 Other | | 1.058 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 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 : 1443250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443250 -490.1083 -490.1083 -44.918371 106.04371 -13.351609 -227.44721 -490.1083 0 1443300 -490.10841 -490.10841 -4.8832392 -9.312729 -3.1411856 -2.1958029 -490.10841 0 1443400 -490.10841 -490.10841 -0.38878809 -0.83235477 0.59794105 -0.93195055 -490.10841 0 1443500 -490.10841 -490.10841 0.16041041 1.1531867 -0.96416004 0.29220456 -490.10841 0 1443600 -490.10841 -490.10841 -0.0013664525 -0.017801627 -0.14950286 0.16320513 -490.10841 0 1443700 -490.10841 -490.10841 0.00080009986 -0.00018628003 0.00054397017 0.0020426094 -490.10841 0 1443796 -490.10841 -490.10841 1.8727064e-05 2.7769194e-05 3.3206005e-05 -4.7940089e-06 -490.10841 0 Loop time of 18.4897 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.108299987 -490.108411049 -490.108411049 Force two-norm initial, final = 0.208929 3.46395e-08 Force max component initial, final = 0.180414 2.63389e-08 Final line search alpha, max atom move = 1 2.63389e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.695 | 16.695 | 16.695 | 0.0 | 90.30 Neigh | 0.37538 | 0.37538 | 0.37538 | 0.0 | 2.03 Comm | 0.31847 | 0.31847 | 0.31847 | 0.0 | 1.72 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.01 Other | | 1.099 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 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 : 1443796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443796 -490.15998 -490.15998 -113.67924 254.71627 -30.02656 -565.72744 -490.15998 0 1443800 -490.16036 -490.16036 257.29541 358.97876 238.86112 174.04634 -490.16036 0 1443900 -490.16057 -490.16057 -3.9904802 -5.965902 -16.213599 10.208061 -490.16057 0 1444000 -490.16058 -490.16058 2.381053 0.67813288 1.3385738 5.1264523 -490.16058 0 1444100 -490.16058 -490.16058 0.11799559 -0.09427027 -1.9918202 2.4400773 -490.16058 0 1444200 -490.16058 -490.16058 -0.080834061 -0.19210904 -0.075968723 0.025575582 -490.16058 0 1444300 -490.16058 -490.16058 -0.0017686719 -0.01110113 -0.0010318307 0.0068269448 -490.16058 0 1444400 -490.16058 -490.16058 -5.274681e-05 -8.2912059e-05 -4.5962686e-05 -2.9365685e-05 -490.16058 0 1444500 -490.16058 -490.16058 -9.43683e-07 -9.8831882e-07 5.4687101e-06 -7.3114402e-06 -490.16058 0 1444600 -490.16058 -490.16058 2.4006145e-08 2.0551645e-08 1.9880977e-08 3.1585813e-08 -490.16058 0 1444612 -490.16058 -490.16058 1.2245538e-07 1.2027257e-07 2.1633971e-07 3.0753851e-08 -490.16058 0 Loop time of 28.5039 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.159984715 -490.16058005 -490.16058005 Force two-norm initial, final = 0.513261 2.00167e-10 Force max component initial, final = 0.448727 1.71589e-10 Final line search alpha, max atom move = 1 1.71589e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.185 | 25.185 | 25.185 | 0.0 | 88.36 Neigh | 1.2645 | 1.2645 | 1.2645 | 0.0 | 4.44 Comm | 0.57562 | 0.57562 | 0.57562 | 0.0 | 2.02 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 0.01 Other | | 1.477 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444612 -490.2412 -490.2412 -175.32763 393.82776 -47.224442 -872.58619 -490.2412 0 1444700 -490.24262 -490.24262 -19.125419 -47.80326 7.6185425 -17.191539 -490.24262 0 1444800 -490.24263 -490.24263 4.4732158 7.7833916 0.16209454 5.4741612 -490.24263 0 1444900 -490.24263 -490.24263 -0.35734746 -0.98222474 1.5557922 -1.6456098 -490.24263 0 1445000 -490.24263 -490.24263 -0.12231133 1.0711724 -0.70096818 -0.7371382 -490.24263 0 1445100 -490.24263 -490.24263 -0.49519935 -0.35324153 -0.49465798 -0.63769854 -490.24263 0 1445200 -490.24263 -490.24263 -0.011639785 0.030465058 -0.046526454 -0.018857961 -490.24263 0 1445247 -490.24263 -490.24263 0.0028341304 0.00053914402 0.0040294496 0.0039337976 -490.24263 0 Loop time of 21.6582 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.241201137 -490.242633163 -490.242633163 Force two-norm initial, final = 0.792114 7.66044e-06 Force max component initial, final = 0.692065 3.19559e-06 Final line search alpha, max atom move = 1 3.19559e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.481 | 19.481 | 19.481 | 0.0 | 89.95 Neigh | 0.68728 | 0.68728 | 0.68728 | 0.0 | 3.17 Comm | 0.4901 | 0.4901 | 0.4901 | 0.0 | 2.26 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.02197 | 0.02197 | 0.02197 | 0.0 | 0.10 Other | | 0.9773 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445247 -490.34989 -490.34989 -238.35546 514.41396 -64.86942 -1164.6109 -490.34989 0 1445300 -490.3523 -490.3523 -35.083081 -6.6570784 1.767929 -100.36009 -490.3523 0 1445400 -490.35243 -490.35243 -1.3467271 5.0028539 0.41534738 -9.4583825 -490.35243 0 1445500 -490.35244 -490.35244 -6.2571321 -2.2188166 -8.4872599 -8.0653197 -490.35244 0 1445600 -490.35244 -490.35244 -2.918246 -2.7661858 -3.5537463 -2.4348059 -490.35244 0 1445700 -490.35244 -490.35244 -0.10288526 -0.18979234 -0.02076595 -0.098097495 -490.35244 0 1445800 -490.35244 -490.35244 -0.01114108 -0.010505982 -0.0088585483 -0.014058708 -490.35244 0 1445900 -490.35244 -490.35244 -0.00024604392 -0.00020397835 -0.00022906582 -0.00030508757 -490.35244 0 1446000 -490.35244 -490.35244 1.8193384e-06 -1.8844422e-06 1.9172552e-06 5.4252021e-06 -490.35244 0 1446100 -490.35244 -490.35244 2.277241e-09 1.2769968e-08 -4.3163312e-09 -1.6219134e-09 -490.35244 0 1446200 -490.35244 -490.35244 -4.2054079e-09 -4.9377034e-09 -6.1410967e-09 -1.5374237e-09 -490.35244 0 1446278 -490.35244 -490.35244 1.2496741e-09 -6.5611981e-09 -2.2864762e-09 1.2596697e-08 -490.35244 0 Loop time of 35.1215 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.349885433 -490.352437689 -490.352437689 Force two-norm initial, final = 1.05308 1.1665e-11 Force max component initial, final = 0.923556 9.99024e-12 Final line search alpha, max atom move = 1 9.99024e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.948 | 31.948 | 31.948 | 0.0 | 90.96 Neigh | 0.874 | 0.874 | 0.874 | 0.0 | 2.49 Comm | 0.62143 | 0.62143 | 0.62143 | 0.0 | 1.77 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.00 Modify | 0.0024846 | 0.0024846 | 0.0024846 | 0.0 | 0.01 Other | | 1.675 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71082 ave 71082 max 71082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71082 Ave neighs/atom = 612.776 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446278 -490.48291 -490.48291 -287.65476 610.43767 -71.588385 -1401.8136 -490.48291 0 1446300 -490.48619 -490.48619 13.058609 -125.81033 -85.230439 250.21659 -490.48619 0 1446400 -490.48668 -490.48668 29.779089 26.978812 30.018054 32.340402 -490.48668 0 1446500 -490.4867 -490.4867 -2.7779052 -1.889053 -2.0228729 -4.4217896 -490.4867 0 1446600 -490.4867 -490.4867 -0.89295106 0.17142922 -0.093902244 -2.7563802 -490.4867 0 1446700 -490.4867 -490.4867 0.013157458 -0.27167316 0.25528354 0.055861992 -490.4867 0 1446800 -490.4867 -490.4867 0.056239067 0.11029807 0.01372151 0.044697624 -490.4867 0 1446900 -490.4867 -490.4867 0.0058094805 0.0033839171 -0.012661669 0.026706194 -490.4867 0 1447000 -490.4867 -490.4867 -0.0013642748 0.0013251454 -0.005635517 0.00021754703 -490.4867 0 1447100 -490.4867 -490.4867 1.2906598e-06 3.6788681e-06 3.3229946e-06 -3.1298832e-06 -490.4867 0 1447196 -490.4867 -490.4867 8.9725126e-09 1.1078855e-08 1.0503442e-08 5.3352406e-09 -490.4867 0 Loop time of 31.0439 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 = -490.482912277 -490.4866963 -490.4866963 Force two-norm initial, final = 1.26513 1.74917e-11 Force max component initial, final = 1.11147 8.78066e-12 Final line search alpha, max atom move = 1 8.78066e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.215 | 28.215 | 28.215 | 0.0 | 90.89 Neigh | 0.7948 | 0.7948 | 0.7948 | 0.0 | 2.56 Comm | 0.63864 | 0.63864 | 0.63864 | 0.0 | 2.06 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.018465 | 0.018465 | 0.018465 | 0.0 | 0.06 Other | | 1.377 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71130 ave 71130 max 71130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71130 Ave neighs/atom = 613.19 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447196 -490.63571 -490.63571 -323.75867 679.95147 -70.689017 -1580.5385 -490.63571 0 1447200 -490.63875 -490.63875 768.65041 1014.0719 784.57582 507.30355 -490.63875 0 1447300 -490.64058 -490.64058 -8.7737346 5.2709091 -26.556409 -5.0357035 -490.64058 0 1447400 -490.64064 -490.64064 -2.3537267 -3.0253639 -1.2646558 -2.7711604 -490.64064 0 1447500 -490.64064 -490.64064 1.0449569 5.0582038 0.0083585471 -1.9316917 -490.64064 0 1447600 -490.64064 -490.64064 0.0020598061 0.0010992693 -0.0013445191 0.006424668 -490.64064 0 1447700 -490.64064 -490.64064 4.0739836e-06 -8.6003937e-06 4.5940516e-06 1.6228293e-05 -490.64064 0 1447800 -490.64064 -490.64064 8.1449188e-07 6.4622528e-07 1.1310161e-06 6.6623425e-07 -490.64064 0 1447900 -490.64064 -490.64064 -9.0513977e-09 -2.7959085e-08 1.0963555e-08 -1.0158663e-08 -490.64064 0 1447984 -490.64064 -490.64064 5.6327523e-09 7.4641899e-09 6.5726338e-09 2.8614332e-09 -490.64064 0 Loop time of 26.8989 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.635705975 -490.640644879 -490.640644879 Force two-norm initial, final = 1.42432 8.79429e-12 Force max component initial, final = 1.25292 5.91424e-12 Final line search alpha, max atom move = 1 5.91424e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.178 | 24.178 | 24.178 | 0.0 | 89.89 Neigh | 0.6811 | 0.6811 | 0.6811 | 0.0 | 2.53 Comm | 0.59446 | 0.59446 | 0.59446 | 0.0 | 2.21 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0019908 | 0.0019908 | 0.0019908 | 0.0 | 0.01 Other | | 1.443 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71130 ave 71130 max 71130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71130 Ave neighs/atom = 613.19 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447984 -490.80204 -490.80204 -353.1833 706.6017 -65.113378 -1701.0382 -490.80204 0 1448000 -490.80667 -490.80667 -372.75029 -206.97103 -255.30726 -655.97258 -490.80667 0 1448100 -490.80785 -490.80785 6.3199103 12.265909 0.68124009 6.0125816 -490.80785 0 1448200 -490.80786 -490.80786 -0.023740371 1.8338496 -5.2886215 3.3835508 -490.80786 0 1448300 -490.80786 -490.80786 1.443649 -1.529251 2.3998668 3.4603313 -490.80786 0 1448400 -490.80786 -490.80786 -0.028916007 -0.014695068 -0.22152296 0.14947001 -490.80786 0 1448500 -490.80786 -490.80786 0.00028851725 0.00054409418 -0.00050676612 0.0008282237 -490.80786 0 1448600 -490.80786 -490.80786 4.4592165e-05 1.5267913e-05 0.00038282981 -0.00026432123 -490.80786 0 1448700 -490.80786 -490.80786 3.9294401e-06 3.8226951e-06 3.7891006e-06 4.1765247e-06 -490.80786 0 1448800 -490.80786 -490.80786 -2.4098021e-08 -6.6424826e-08 9.2880702e-08 -9.8749938e-08 -490.80786 0 1448900 -490.80786 -490.80786 3.5573106e-09 -2.5485082e-09 1.1521688e-08 1.698752e-09 -490.80786 0 1448910 -490.80786 -490.80786 2.4526601e-10 -7.442968e-09 -3.2711307e-09 1.1449897e-08 -490.80786 0 Loop time of 31.2682 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 = -490.802038553 -490.807857859 -490.807857859 Force two-norm initial, final = 1.52515 1.1814e-11 Force max component initial, final = 1.34813 9.07585e-12 Final line search alpha, max atom move = 1 9.07585e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.682 | 28.682 | 28.682 | 0.0 | 91.73 Neigh | 0.65094 | 0.65094 | 0.65094 | 0.0 | 2.08 Comm | 0.4859 | 0.4859 | 0.4859 | 0.0 | 1.55 Output | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.00 Modify | 0.0023084 | 0.0023084 | 0.0023084 | 0.0 | 0.01 Other | | 1.446 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448910 -490.97372 -490.97372 -357.15548 698.74249 -46.480742 -1723.7282 -490.97372 0 1449000 -490.97974 -490.97974 -7.0631181 -4.5891637 11.008044 -27.608235 -490.97974 0 1449100 -490.97986 -490.97986 -0.94783492 -1.2323268 -1.6050337 -0.006144294 -490.97986 0 1449200 -490.97987 -490.97987 1.9457164 4.0572284 1.5941445 0.18577614 -490.97987 0 1449300 -490.97987 -490.97987 1.2902377 1.0648036 1.6227745 1.1831349 -490.97987 0 1449400 -490.97987 -490.97987 0.020197436 0.20333368 -0.36996543 0.22722405 -490.97987 0 1449500 -490.97987 -490.97987 0.09408172 -0.080488153 0.13080771 0.2319256 -490.97987 0 1449600 -490.97987 -490.97987 0.020032678 0.027376416 0.036422847 -0.0037012282 -490.97987 0 1449679 -490.97987 -490.97987 7.4874856e-05 -8.2108832e-05 0.00020229746 0.00010443594 -490.97987 0 Loop time of 27.2044 on 1 procs for 769 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 = -490.973721986 -490.979866378 -490.979866378 Force two-norm initial, final = 1.54097 9.02965e-07 Force max component initial, final = 1.36578 1.84284e-07 Final line search alpha, max atom move = 1 1.84284e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.956 | 23.956 | 23.956 | 0.0 | 88.06 Neigh | 1.5549 | 1.5549 | 1.5549 | 0.0 | 5.72 Comm | 0.50054 | 0.50054 | 0.50054 | 0.0 | 1.84 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.022295 | 0.022295 | 0.022295 | 0.0 | 0.08 Other | | 1.17 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449679 -491.14053 -491.14053 -338.47166 637.30077 -14.306747 -1638.409 -491.14053 0 1449700 -491.14525 -491.14525 135.94194 257.66037 63.379945 86.785515 -491.14525 0 1449800 -491.14624 -491.14624 -4.2154076 -5.0003368 1.8576798 -9.5035659 -491.14624 0 1449900 -491.14626 -491.14626 -0.41067114 1.6908874 -4.5484357 1.6255348 -491.14626 0 1450000 -491.14626 -491.14626 -1.7110218 -3.4065846 -0.14222809 -1.5842527 -491.14626 0 1450100 -491.14626 -491.14626 -0.018694644 0.06229857 0.0060894455 -0.12447195 -491.14626 0 1450181 -491.14626 -491.14626 -0.0036323744 -0.0019141632 0.0084449253 -0.017427885 -491.14626 0 Loop time of 19.283 on 1 procs for 502 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.140527214 -491.146261642 -491.146261642 Force two-norm initial, final = 1.45826 2.32837e-05 Force max component initial, final = 1.29786 1.3808e-05 Final line search alpha, max atom move = 1 1.3808e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.397 | 16.397 | 16.397 | 0.0 | 85.04 Neigh | 1.4743 | 1.4743 | 1.4743 | 0.0 | 7.65 Comm | 0.44216 | 0.44216 | 0.44216 | 0.0 | 2.29 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.042064 | 0.042064 | 0.042064 | 0.0 | 0.22 Other | | 0.9269 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450181 -491.29057 -491.29057 -301.44242 519.88758 29.192142 -1453.407 -491.29057 0 1450200 -491.2943 -491.2943 -208.13843 -296.13042 -255.34097 -72.943911 -491.2943 0 1450300 -491.29511 -491.29511 77.064256 60.493158 38.233193 132.46642 -491.29511 0 1450400 -491.29517 -491.29517 -0.63348414 -2.2984768 0.72578227 -0.32775792 -491.29517 0 1450500 -491.29517 -491.29517 -0.69504668 0.55750325 0.92261266 -3.565256 -491.29517 0 1450600 -491.29517 -491.29517 0.1789893 0.27383666 0.58080828 -0.31767704 -491.29517 0 1450700 -491.29517 -491.29517 0.0010522407 0.0083711155 -0.0044396829 -0.00077471043 -491.29517 0 1450800 -491.29517 -491.29517 0.0027823503 0.0029181073 0.0035770731 0.0018518706 -491.29517 0 1450900 -491.29517 -491.29517 -1.339839e-06 8.4571695e-05 9.2472265e-05 -0.00018106348 -491.29517 0 1451000 -491.29517 -491.29517 -7.7958253e-09 -1.282725e-08 -3.4039043e-09 -7.1563213e-09 -491.29517 0 1451088 -491.29517 -491.29517 2.1288054e-09 1.3737854e-09 5.3575309e-09 -3.4489995e-10 -491.29517 0 Loop time of 33.3873 on 1 procs for 907 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 = -491.290566464 -491.295169944 -491.295169944 Force two-norm initial, final = 1.28247 7.93004e-12 Force max component initial, final = 1.15105 4.24243e-12 Final line search alpha, max atom move = 1 4.24243e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.786 | 29.786 | 29.786 | 0.0 | 89.21 Neigh | 1.398 | 1.398 | 1.398 | 0.0 | 4.19 Comm | 0.6746 | 0.6746 | 0.6746 | 0.0 | 2.02 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.00 Modify | 0.022922 | 0.022922 | 0.022922 | 0.0 | 0.07 Other | | 1.505 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451088 -491.41149 -491.41149 -242.7887 348.94232 84.780414 -1162.0888 -491.41149 0 1451100 -491.41371 -491.41371 -93.494162 -148.63765 -27.717098 -104.12774 -491.41371 0 1451200 -491.41446 -491.41446 -5.4940917 0.30970825 -8.3066564 -8.485327 -491.41446 0 1451300 -491.41447 -491.41447 0.73124762 -6.9844406 2.5150718 6.6631116 -491.41447 0 1451400 -491.41447 -491.41447 0.099117282 0.34564645 0.11926789 -0.1675625 -491.41447 0 1451500 -491.41447 -491.41447 0.021414503 -0.022149179 0.03014877 0.056243919 -491.41447 0 1451600 -491.41447 -491.41447 0.0043783836 0.0088552251 0.0043114644 -3.1538534e-05 -491.41447 0 1451700 -491.41447 -491.41447 3.5091717e-05 2.283853e-05 1.4634576e-05 6.7802043e-05 -491.41447 0 1451800 -491.41447 -491.41447 9.0712677e-08 -1.4556772e-07 9.1862651e-09 4.0851948e-07 -491.41447 0 1451900 -491.41447 -491.41447 -1.1728409e-08 -5.5798483e-08 3.9369049e-08 -1.8755795e-08 -491.41447 0 1451985 -491.41447 -491.41447 -1.2423957e-08 -2.7975993e-08 5.891992e-09 -1.518787e-08 -491.41447 0 Loop time of 31.7586 on 1 procs for 897 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.411490165 -491.41446857 -491.41446857 Force two-norm initial, final = 1.01215 2.66794e-11 Force max component initial, final = 0.920161 2.21447e-11 Final line search alpha, max atom move = 1 2.21447e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.478 | 28.478 | 28.478 | 0.0 | 89.67 Neigh | 0.86708 | 0.86708 | 0.86708 | 0.0 | 2.73 Comm | 0.70388 | 0.70388 | 0.70388 | 0.0 | 2.22 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.022582 | 0.022582 | 0.022582 | 0.0 | 0.07 Other | | 1.687 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9245 ave 9245 max 9245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451985 -491.49237 -491.49237 -163.9881 128.40788 148.01501 -768.38719 -491.49237 0 1452000 -491.49345 -491.49345 61.252267 94.197133 79.364206 10.195464 -491.49345 0 1452100 -491.49368 -491.49368 -34.318198 -50.146265 -54.159292 1.3509619 -491.49368 0 1452200 -491.4937 -491.4937 -2.5517451 -3.7498603 -1.9173579 -1.9880172 -491.4937 0 1452300 -491.4937 -491.4937 1.3205716 -0.87088779 0.81986774 4.0127349 -491.4937 0 1452400 -491.4937 -491.4937 -0.058119957 0.23355742 0.21577366 -0.62369095 -491.4937 0 1452500 -491.4937 -491.4937 0.0048517838 0.0024573138 -0.0061190798 0.018217117 -491.4937 0 1452600 -491.4937 -491.4937 0.019199506 -0.033725726 0.049412065 0.041912179 -491.4937 0 1452700 -491.4937 -491.4937 -3.4477516e-05 -0.0019209153 0.0028241794 -0.0010066967 -491.4937 0 1452800 -491.4937 -491.4937 2.7984884e-07 1.4347276e-07 4.1011561e-07 2.8595815e-07 -491.4937 0 Loop time of 29.1289 on 1 procs for 815 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 = -491.492366444 -491.49370012 -491.49370012 Force two-norm initial, final = 0.661772 5.03658e-10 Force max component initial, final = 0.608331 3.24647e-10 Final line search alpha, max atom move = 1 3.24647e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.12 | 25.12 | 25.12 | 0.0 | 86.24 Neigh | 1.8734 | 1.8734 | 1.8734 | 0.0 | 6.43 Comm | 0.76415 | 0.76415 | 0.76415 | 0.0 | 2.62 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.022504 | 0.022504 | 0.022504 | 0.0 | 0.08 Other | | 1.348 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9222 ave 9222 max 9222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 172 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452800 -491.52603 -491.52603 -68.565666 -107.81145 218.90241 -316.78796 -491.52603 0 1452900 -491.52629 -491.52629 -11.127183 -13.292695 1.4309144 -21.519767 -491.52629 0 1453000 -491.52629 -491.52629 1.232012 1.6042984 -5.6265163 7.7182538 -491.52629 0 1453100 -491.52629 -491.52629 0.084765081 -0.23716087 0.11048924 0.38096687 -491.52629 0 1453200 -491.52629 -491.52629 -0.016907065 -0.016863405 -0.018422385 -0.015435405 -491.52629 0 1453273 -491.52629 -491.52629 1.7200279e-07 5.8812655e-08 3.1716898e-08 4.2547882e-07 -491.52629 0 Loop time of 15.5242 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.52603178 -491.526294612 -491.526294612 Force two-norm initial, final = 0.329697 8.84457e-09 Force max component initial, final = 0.250776 1.62912e-09 Final line search alpha, max atom move = 1 1.62912e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.011 | 14.011 | 14.011 | 0.0 | 90.25 Neigh | 0.6129 | 0.6129 | 0.6129 | 0.0 | 3.95 Comm | 0.27932 | 0.27932 | 0.27932 | 0.0 | 1.80 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.01 Other | | 0.62 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453273 -491.51103 -491.51103 31.858197 -341.82969 281.75841 155.64587 -491.51103 0 1453300 -491.51115 -491.51115 8.0930403 10.086203 3.7540858 10.438832 -491.51115 0 1453400 -491.51116 -491.51116 2.0997016 3.3862701 2.8622668 0.050567996 -491.51116 0 1453500 -491.51116 -491.51116 1.6642653 2.2241724 3.9363968 -1.1677733 -491.51116 0 1453600 -491.51116 -491.51116 0.59380265 0.29749391 1.445139 0.038775067 -491.51116 0 1453700 -491.51116 -491.51116 0.028324192 -0.031523971 0.14605934 -0.02956279 -491.51116 0 1453800 -491.51116 -491.51116 0.13275719 0.18562248 0.010710293 0.20193879 -491.51116 0 1453900 -491.51116 -491.51116 0.017444888 0.021886546 0.021394062 0.0090540564 -491.51116 0 1454000 -491.51116 -491.51116 -0.012500662 0.0018917634 -0.0098491617 -0.029544589 -491.51116 0 1454100 -491.51116 -491.51116 -0.00063196176 -0.00081518615 -0.00090285776 -0.00017784138 -491.51116 0 1454200 -491.51116 -491.51116 -1.0428639e-05 1.6734661e-05 3.0946886e-05 -7.8967465e-05 -491.51116 0 1454300 -491.51116 -491.51116 -2.8240351e-05 -3.0226802e-05 -3.719558e-05 -1.7298669e-05 -491.51116 0 1454358 -491.51116 -491.51116 1.2034566e-06 1.6592955e-06 1.4140348e-07 1.8096708e-06 -491.51116 0 Loop time of 35.8528 on 1 procs for 1085 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.511033813 -491.511156816 -491.511156816 Force two-norm initial, final = 0.375684 2.21815e-09 Force max component initial, final = 0.270589 1.43248e-09 Final line search alpha, max atom move = 1 1.43248e-09 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.126 | 33.126 | 33.126 | 0.0 | 92.40 Neigh | 0.20858 | 0.20858 | 0.20858 | 0.0 | 0.58 Comm | 0.69881 | 0.69881 | 0.69881 | 0.0 | 1.95 Output | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.00 Modify | 0.0027685 | 0.0027685 | 0.0027685 | 0.0 | 0.01 Other | | 1.816 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 1454358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454358 -491.452 -491.452 120.56625 -555.57757 333.45346 583.82285 -491.452 0 1454400 -491.4528 -491.4528 18.18122 -29.274847 28.377913 55.440592 -491.4528 0 1454500 -491.45284 -491.45284 -1.252267 -1.6027088 0.52140354 -2.6754959 -491.45284 0 1454600 -491.45284 -491.45284 -1.5106906 -1.0183412 -1.7051761 -1.8085546 -491.45284 0 1454700 -491.45284 -491.45284 -1.4617814 -1.7322666 -1.7494898 -0.90358793 -491.45284 0 1454800 -491.45284 -491.45284 0.036266599 -0.071455836 0.12218594 0.058069695 -491.45284 0 1454900 -491.45284 -491.45284 5.9159864e-05 1.0013002e-05 8.6102137e-05 8.1364453e-05 -491.45284 0 1454914 -491.45284 -491.45284 6.3369309e-05 -0.00047272009 0.00073415752 -7.1329503e-05 -491.45284 0 Loop time of 18.6496 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.452004603 -491.45284118 -491.45284118 Force two-norm initial, final = 0.709025 7.05971e-07 Force max component initial, final = 0.462156 5.81112e-07 Final line search alpha, max atom move = 1 5.81112e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.648 | 16.648 | 16.648 | 0.0 | 89.27 Neigh | 0.44598 | 0.44598 | 0.44598 | 0.0 | 2.39 Comm | 0.46664 | 0.46664 | 0.46664 | 0.0 | 2.50 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.01 Other | | 1.087 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454914 -491.35855 -491.35855 190.31877 -716.06935 359.66997 927.35571 -491.35855 0 1455000 -491.36049 -491.36049 -11.176752 -24.325607 12.7962 -22.000849 -491.36049 0 1455100 -491.3605 -491.3605 1.0347072 1.2640036 0.37436811 1.46575 -491.3605 0 1455200 -491.3605 -491.3605 -0.89100829 -0.4386559 -0.6606813 -1.5736877 -491.3605 0 1455300 -491.3605 -491.3605 -0.0058992093 0.040458059 -0.049492644 -0.0086630426 -491.3605 0 1455365 -491.3605 -491.3605 0.084228036 0.11079342 0.071895647 0.069995043 -491.3605 0 Loop time of 15.2965 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.358552411 -491.36050124 -491.36050124 Force two-norm initial, final = 1.00268 0.000119554 Force max component initial, final = 0.734149 8.77464e-05 Final line search alpha, max atom move = 1 8.77464e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.854 | 13.854 | 13.854 | 0.0 | 90.57 Neigh | 0.45374 | 0.45374 | 0.45374 | 0.0 | 2.97 Comm | 0.2642 | 0.2642 | 0.2642 | 0.0 | 1.73 Output | 0.020569 | 0.020569 | 0.020569 | 0.0 | 0.13 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.01 Other | | 0.7031 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 1455365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455365 -491.24276 -491.24276 243.7572 -812.07522 370.47484 1172.872 -491.24276 0 1455400 -491.24556 -491.24556 34.055312 -50.739326 183.16977 -30.264505 -491.24556 0 1455500 -491.24571 -491.24571 -1.7097624 -5.4221906 -3.7929864 4.0858898 -491.24571 0 1455600 -491.24571 -491.24571 0.26890414 0.57511563 0.93752426 -0.70592746 -491.24571 0 1455700 -491.24571 -491.24571 -0.09413896 -0.35711089 0.12372196 -0.049027957 -491.24571 0 1455800 -491.24571 -491.24571 -0.0012730378 -0.0069894816 -0.0051411317 0.0083114998 -491.24571 0 1455900 -491.24571 -491.24571 -0.00052878517 0.00012656019 -0.00088278337 -0.00083013235 -491.24571 0 1456000 -491.24571 -491.24571 -8.6382329e-05 -0.00013688634 -0.00012965917 7.3985272e-06 -491.24571 0 1456100 -491.24571 -491.24571 3.4996218e-08 1.1700945e-07 5.5037073e-08 -6.7057868e-08 -491.24571 0 1456163 -491.24571 -491.24571 1.9087288e-11 6.7971001e-09 1.2822139e-08 -1.9561978e-08 -491.24571 0 Loop time of 27.0236 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.242756197 -491.245710097 -491.245710097 Force two-norm initial, final = 1.20875 3.88103e-11 Force max component initial, final = 0.928619 1.54859e-11 Final line search alpha, max atom move = 1 1.54859e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.203 | 24.203 | 24.203 | 0.0 | 89.56 Neigh | 0.7927 | 0.7927 | 0.7927 | 0.0 | 2.93 Comm | 0.48774 | 0.48774 | 0.48774 | 0.0 | 1.80 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.042681 | 0.042681 | 0.042681 | 0.0 | 0.16 Other | | 1.497 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456163 -491.33731 -491.33731 -192.43158 16.199995 316.77845 -910.27319 -491.33731 0 1456200 -491.33898 -491.33898 2.7782905 42.139557 -5.9235899 -27.881095 -491.33898 0 1456300 -491.33909 -491.33909 -2.7891967 -4.6436689 -10.706737 6.9828158 -491.33909 0 1456400 -491.33911 -491.33911 1.9555862 -0.73248377 -1.8104432 8.4096855 -491.33911 0 1456500 -491.33911 -491.33911 1.0311114 -0.64068837 1.2109653 2.5230572 -491.33911 0 1456600 -491.33911 -491.33911 0.069570596 0.19040597 -0.31397166 0.33227747 -491.33911 0 1456700 -491.33911 -491.33911 9.1056036e-05 0.000339017 -0.00046805418 0.00040220528 -491.33911 0 1456800 -491.33911 -491.33911 1.0302029e-05 6.6090592e-06 1.4148815e-05 1.0148214e-05 -491.33911 0 1456900 -491.33911 -491.33911 -7.6471384e-08 -4.6668993e-07 1.013532e-07 1.3592257e-07 -491.33911 0 1457000 -491.33911 -491.33911 -1.0539949e-08 -6.5200209e-09 -1.6130595e-08 -8.9692324e-09 -491.33911 0 1457051 -491.33911 -491.33911 -5.5656465e-09 -2.6629492e-09 -8.4386253e-09 -5.5953649e-09 -491.33911 0 Loop time of 30.2701 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.337312535 -491.339105763 -491.339105763 Force two-norm initial, final = 0.80124 8.73208e-12 Force max component initial, final = 0.720812 6.68065e-12 Final line search alpha, max atom move = 1 6.68065e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.345 | 27.345 | 27.345 | 0.0 | 90.34 Neigh | 0.85043 | 0.85043 | 0.85043 | 0.0 | 2.81 Comm | 0.71238 | 0.71238 | 0.71238 | 0.0 | 2.35 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.0022421 | 0.0022421 | 0.0022421 | 0.0 | 0.01 Other | | 1.36 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457051 -491.22216 -491.22216 239.16864 -870.56796 429.98548 1158.0884 -491.22216 0 1457100 -491.22497 -491.22497 -3.204419 -17.955791 19.891498 -11.548965 -491.22497 0 1457200 -491.22506 -491.22506 -0.33294642 -2.7527005 -0.41010106 2.1639623 -491.22506 0 1457300 -491.22506 -491.22506 -1.2141663 1.6534396 -1.1701256 -4.1258127 -491.22506 0 1457400 -491.22506 -491.22506 -0.57706221 0.097400442 -1.502735 -0.32585201 -491.22506 0 1457500 -491.22506 -491.22506 -0.16968695 -0.55991091 0.21564823 -0.16479817 -491.22506 0 1457600 -491.22506 -491.22506 -0.23855115 -0.41484917 -0.24765964 -0.053144651 -491.22506 0 1457700 -491.22506 -491.22506 -0.086520514 -0.080862352 -0.05150621 -0.12719298 -491.22506 0 1457800 -491.22506 -491.22506 -0.00091598422 -0.02201844 0.03911667 -0.019846183 -491.22506 0 1457900 -491.22506 -491.22506 6.604071e-08 3.2500691e-06 8.0542896e-07 -3.8573759e-06 -491.22506 0 1458000 -491.22506 -491.22506 2.5889372e-09 -3.7827134e-09 1.2221038e-08 -6.7151298e-10 -491.22506 0 1458100 -491.22506 -491.22506 2.9145737e-09 8.1938917e-10 4.5622331e-09 3.362099e-09 -491.22506 0 1458105 -491.22506 -491.22506 -3.8884402e-09 4.0366302e-09 -8.4073485e-09 -7.2946022e-09 -491.22506 0 Loop time of 35.5514 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 = energy tolerance Energy initial, next-to-last, final = -491.222163575 -491.225062589 -491.225062589 Force two-norm initial, final = 1.23662 1.1144e-11 Force max component initial, final = 0.916938 6.65637e-12 Final line search alpha, max atom move = 1 6.65637e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.657 | 32.657 | 32.657 | 0.0 | 91.86 Neigh | 0.6691 | 0.6691 | 0.6691 | 0.0 | 1.88 Comm | 0.59279 | 0.59279 | 0.59279 | 0.0 | 1.67 Output | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.00 Modify | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 0.01 Other | | 1.63 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458105 -491.10571 -491.10571 252.10968 -840.38059 396.08998 1200.6196 -491.10571 0 1458200 -491.10868 -491.10868 -2.1557683 1.3936506 3.7963555 -11.657311 -491.10868 0 1458300 -491.1087 -491.1087 0.34537514 0.46496128 0.5818086 -0.010644464 -491.1087 0 1458400 -491.1087 -491.1087 -0.018947144 -0.0038182925 0.0049748932 -0.057998033 -491.1087 0 1458463 -491.1087 -491.1087 7.2418766e-05 -0.00064592024 0.0007610419 0.00010213464 -491.1087 0 Loop time of 12.3377 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.105708973 -491.108700778 -491.108700778 Force two-norm initial, final = 1.24378 1.2835e-06 Force max component initial, final = 0.950749 6.02647e-07 Final line search alpha, max atom move = 1 6.02647e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.997 | 10.997 | 10.997 | 0.0 | 89.14 Neigh | 0.539 | 0.539 | 0.539 | 0.0 | 4.37 Comm | 0.21096 | 0.21096 | 0.21096 | 0.0 | 1.71 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.01 Other | | 0.5894 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458463 -490.997 -490.997 233.87343 -766.60535 341.14059 1127.0851 -490.997 0 1458500 -490.99948 -490.99948 -9.7676109 -1.0827987 0.21981985 -28.439854 -490.99948 0 1458600 -490.9996 -490.9996 0.88466112 -6.1793492 -1.2047355 10.038068 -490.9996 0 1458700 -490.9996 -490.9996 0.28245287 -1.5130362 -0.47800905 2.8384039 -490.9996 0 1458800 -490.9996 -490.9996 -0.092006765 -0.076561088 -0.20519524 0.0057360361 -490.9996 0 1458900 -490.9996 -490.9996 0.041509179 0.17414371 -0.015904763 -0.033711413 -490.9996 0 1458988 -490.9996 -490.9996 0.00011438929 -9.0418214e-05 0.00016463527 0.00026895082 -490.9996 0 Loop time of 18.1112 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.997002495 -490.999602619 -490.999602619 Force two-norm initial, final = 1.15235 6.38215e-07 Force max component initial, final = 0.892656 2.12985e-07 Final line search alpha, max atom move = 1 2.12985e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.749 | 15.749 | 15.749 | 0.0 | 86.95 Neigh | 0.76922 | 0.76922 | 0.76922 | 0.0 | 4.25 Comm | 0.43014 | 0.43014 | 0.43014 | 0.0 | 2.38 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.12 Other | | 1.141 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458988 -490.90344 -490.90344 204.21512 -647.17288 279.90325 979.91498 -490.90344 0 1459000 -490.90502 -490.90502 -53.946279 82.828216 -312.74854 68.081486 -490.90502 0 1459100 -490.90537 -490.90537 0.75166922 -0.85938476 5.245643 -2.1312506 -490.90537 0 1459200 -490.90537 -490.90537 -2.6653405 -3.56489 -1.5797316 -2.8514 -490.90537 0 1459300 -490.90537 -490.90537 0.24510278 0.50814107 0.041502918 0.18566434 -490.90537 0 1459400 -490.90537 -490.90537 -0.071065539 9.166428e-05 -0.20371157 -0.0095767098 -490.90537 0 1459500 -490.90537 -490.90537 -0.0010331967 -0.00066992375 -0.0012374524 -0.001192214 -490.90537 0 1459600 -490.90537 -490.90537 -1.6746421e-07 1.8568268e-06 1.4248217e-06 -3.7840411e-06 -490.90537 0 1459700 -490.90537 -490.90537 -1.3162233e-08 2.2011906e-08 8.0862821e-09 -6.9584887e-08 -490.90537 0 1459800 -490.90537 -490.90537 1.2756082e-08 2.3535929e-08 1.9266706e-08 -4.5343892e-09 -490.90537 0 1459842 -490.90537 -490.90537 1.1688401e-09 4.2029348e-09 1.9386808e-09 -2.6350953e-09 -490.90537 0 Loop time of 28.7024 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.903443276 -490.905373182 -490.905373182 Force two-norm initial, final = 0.990556 5.30699e-12 Force max component initial, final = 0.776211 3.33037e-12 Final line search alpha, max atom move = 1 3.33037e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.331 | 26.331 | 26.331 | 0.0 | 91.74 Neigh | 0.36156 | 0.36156 | 0.36156 | 0.0 | 1.26 Comm | 0.57178 | 0.57178 | 0.57178 | 0.0 | 1.99 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.00 Modify | 0.022511 | 0.022511 | 0.022511 | 0.0 | 0.08 Other | | 1.415 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 1459842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459842 -490.83043 -490.83043 158.86841 -498.94576 208.76449 766.78649 -490.83043 0 1459900 -490.83158 -490.83158 -3.1564663 1.9002188 -2.5517672 -8.8178504 -490.83158 0 1460000 -490.83161 -490.83161 -2.6489562 -2.1400395 -12.165328 6.3584988 -490.83161 0 1460100 -490.83161 -490.83161 0.42302057 0.67721159 -0.013827078 0.60567719 -490.83161 0 1460200 -490.83161 -490.83161 0.027314045 0.16085058 0.12989209 -0.20880053 -490.83161 0 1460300 -490.83161 -490.83161 -5.541904e-07 1.5839143e-05 8.2255929e-06 -2.5727307e-05 -490.83161 0 1460400 -490.83161 -490.83161 -9.8132071e-07 -1.2028169e-05 -9.8475575e-06 1.8931764e-05 -490.83161 0 1460500 -490.83161 -490.83161 -4.1513597e-08 1.8995092e-08 -7.1771108e-09 -1.3635877e-07 -490.83161 0 1460600 -490.83161 -490.83161 -1.0078668e-08 -2.4069064e-08 -3.2361959e-08 2.619502e-08 -490.83161 0 1460652 -490.83161 -490.83161 -1.7872313e-08 -2.2854432e-08 -1.3246563e-08 -1.7515945e-08 -490.83161 0 Loop time of 27.4182 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 = -490.830429248 -490.831607727 -490.831607727 Force two-norm initial, final = 0.770364 2.68835e-11 Force max component initial, final = 0.607467 1.81106e-11 Final line search alpha, max atom move = 1 1.81106e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.874 | 24.874 | 24.874 | 0.0 | 90.72 Neigh | 0.65187 | 0.65187 | 0.65187 | 0.0 | 2.38 Comm | 0.46321 | 0.46321 | 0.46321 | 0.0 | 1.69 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.08 Other | | 1.407 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460652 -490.78161 -490.78161 108.34125 -329.45453 137.01553 517.46274 -490.78161 0 1460700 -490.78213 -490.78213 -4.0870411 9.7659875 -21.080808 -0.94630299 -490.78213 0 1460800 -490.78214 -490.78214 2.698926 4.7637759 -2.0069536 5.3399558 -490.78214 0 1460900 -490.78215 -490.78215 -1.1457797 -0.089751454 -0.80560301 -2.5419847 -490.78215 0 1461000 -490.78215 -490.78215 -1.097479 -1.2093893 -0.5646675 -1.5183803 -490.78215 0 1461100 -490.78215 -490.78215 -0.0024722851 0.00090376148 0.022112206 -0.030432823 -490.78215 0 1461200 -490.78215 -490.78215 -0.0011722761 0.00090297128 -0.0043405289 -7.9270747e-05 -490.78215 0 1461300 -490.78215 -490.78215 -3.3305785e-05 -2.1898162e-05 -5.768692e-05 -2.0332273e-05 -490.78215 0 1461400 -490.78215 -490.78215 -6.9224997e-08 -9.0604203e-07 -1.3055853e-06 2.0039524e-06 -490.78215 0 1461500 -490.78215 -490.78215 -1.1573284e-07 -1.1347926e-07 -1.4055071e-07 -9.3168538e-08 -490.78215 0 1461583 -490.78215 -490.78215 -1.2988591e-09 -1.6484883e-09 5.6481759e-10 -2.8129065e-09 -490.78215 0 Loop time of 31.1881 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 = -490.781611532 -490.782146926 -490.782146926 Force two-norm initial, final = 0.516237 3.77293e-12 Force max component initial, final = 0.409989 2.22858e-12 Final line search alpha, max atom move = 1 2.22858e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.668 | 28.668 | 28.668 | 0.0 | 91.92 Neigh | 0.43501 | 0.43501 | 0.43501 | 0.0 | 1.39 Comm | 0.62143 | 0.62143 | 0.62143 | 0.0 | 1.99 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.022714 | 0.022714 | 0.022714 | 0.0 | 0.07 Other | | 1.44 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 1461583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461583 -490.75922 -490.75922 52.687412 -145.98604 65.668293 238.37999 -490.75922 0 1461600 -490.75932 -490.75932 -5.1275655 0.14688501 -0.079173686 -15.450408 -490.75932 0 1461700 -490.75934 -490.75934 -0.38469948 -0.63640651 1.2830015 -1.8006934 -490.75934 0 1461800 -490.75934 -490.75934 0.33775482 0.74658252 0.24602001 0.020661913 -490.75934 0 1461900 -490.75934 -490.75934 0.0043585564 0.012017628 0.011766646 -0.010708605 -490.75934 0 1462000 -490.75934 -490.75934 -6.3519396e-06 -4.949558e-06 -5.8045166e-06 -8.3017441e-06 -490.75934 0 1462100 -490.75934 -490.75934 2.3791074e-08 2.8679987e-09 1.3425775e-07 -6.5752531e-08 -490.75934 0 1462189 -490.75934 -490.75934 3.475238e-08 6.556816e-08 5.6565525e-09 3.3032429e-08 -490.75934 0 Loop time of 20.283 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.759218567 -490.759341935 -490.759341935 Force two-norm initial, final = 0.236673 5.87624e-11 Force max component initial, final = 0.188884 5.19579e-11 Final line search alpha, max atom move = 1 5.19579e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.681 | 18.681 | 18.681 | 0.0 | 92.10 Neigh | 0.22066 | 0.22066 | 0.22066 | 0.0 | 1.09 Comm | 0.39674 | 0.39674 | 0.39674 | 0.0 | 1.96 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.01 Other | | 0.9828 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 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 : 1462189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462189 -490.76421 -490.76421 -7.3787619 36.340031 -11.501786 -46.974531 -490.76421 0 1462200 -490.76422 -490.76422 5.8485797 -4.0775728 10.955331 10.667981 -490.76422 0 1462300 -490.76423 -490.76423 1.3250353 2.3844528 -0.62902262 2.2196758 -490.76423 0 1462400 -490.76423 -490.76423 0.024754268 -2.2540257 1.4145034 0.91378502 -490.76423 0 1462500 -490.76423 -490.76423 0.16241245 0.24897782 0.82192993 -0.5836704 -490.76423 0 1462600 -490.76423 -490.76423 -0.00084815452 -0.0018377072 -0.00053913354 -0.0001676228 -490.76423 0 1462700 -490.76423 -490.76423 -2.2797057e-07 -1.2459492e-08 -4.7038001e-07 -2.010722e-07 -490.76423 0 1462800 -490.76423 -490.76423 2.2135684e-09 3.8674754e-09 -3.003031e-09 5.7762607e-09 -490.76423 0 1462819 -490.76423 -490.76423 6.3844505e-09 -1.8839715e-08 7.636667e-09 3.03564e-08 -490.76423 0 Loop time of 20.968 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.764211478 -490.764228844 -490.764228844 Force two-norm initial, final = 0.0539889 2.99671e-11 Force max component initial, final = 0.0372222 2.40543e-11 Final line search alpha, max atom move = 1 2.40543e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.307 | 19.307 | 19.307 | 0.0 | 92.08 Neigh | 0.1449 | 0.1449 | 0.1449 | 0.0 | 0.69 Comm | 0.38196 | 0.38196 | 0.38196 | 0.0 | 1.82 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.01 Other | | 1.132 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462819 -490.79638 -490.79638 -68.947502 212.74783 -88.464786 -331.12555 -490.79638 0 1462900 -490.79661 -490.79661 -0.38419424 1.8001606 -2.6484792 -0.30426416 -490.79661 0 1463000 -490.79662 -490.79662 0.028189035 -0.17192276 0.48018899 -0.22369913 -490.79662 0 1463086 -490.79662 -490.79662 -0.052660289 -0.17475679 -0.075879376 0.092655305 -490.79662 0 Loop time of 9.17747 on 1 procs for 267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.796382983 -490.796615572 -490.796615572 Force two-norm initial, final = 0.331787 0.000168268 Force max component initial, final = 0.262379 0.000138459 Final line search alpha, max atom move = 1 0.000138459 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0477 | 8.0477 | 8.0477 | 0.0 | 87.69 Neigh | 0.35043 | 0.35043 | 0.35043 | 0.0 | 3.82 Comm | 0.20352 | 0.20352 | 0.20352 | 0.0 | 2.22 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.01 Other | | 0.575 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 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 : 1463086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463086 -490.85426 -490.85426 -119.50638 389.95928 -157.4729 -591.00553 -490.85426 0 1463100 -490.85485 -490.85485 -21.831729 -37.440196 37.056696 -65.111688 -490.85485 0 1463200 -490.85498 -490.85498 -4.3507174 -6.7154917 4.2661868 -10.602847 -490.85498 0 1463300 -490.85498 -490.85498 -2.4003546 -0.78683605 -1.9087962 -4.5054316 -490.85498 0 1463400 -490.85498 -490.85498 -0.093056193 -0.052146142 -0.016798108 -0.21022433 -490.85498 0 1463500 -490.85498 -490.85498 -0.012712473 -0.037353682 0.015255814 -0.016039552 -490.85498 0 1463600 -490.85498 -490.85498 -0.00015339333 -0.00016464094 -0.00028272696 -1.2812079e-05 -490.85498 0 1463700 -490.85498 -490.85498 -1.8249291e-06 -7.8148811e-06 -1.1353245e-05 1.3693339e-05 -490.85498 0 1463800 -490.85498 -490.85498 -2.8257159e-07 -5.0281176e-08 -4.3763098e-07 -3.598026e-07 -490.85498 0 1463900 -490.85498 -490.85498 4.8294785e-08 3.0990583e-08 6.1572621e-08 5.2321151e-08 -490.85498 0 1463929 -490.85498 -490.85498 -9.0807602e-09 1.8336012e-09 -2.0035815e-08 -9.040067e-09 -490.85498 0 Loop time of 28.3945 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.854257836 -490.854983613 -490.854983613 Force two-norm initial, final = 0.595587 1.7867e-11 Force max component initial, final = 0.468283 1.58751e-11 Final line search alpha, max atom move = 1 1.58751e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.864 | 25.864 | 25.864 | 0.0 | 91.09 Neigh | 0.52266 | 0.52266 | 0.52266 | 0.0 | 1.84 Comm | 0.68201 | 0.68201 | 0.68201 | 0.0 | 2.40 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.00 Modify | 0.018418 | 0.018418 | 0.018418 | 0.0 | 0.06 Other | | 1.306 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463929 -490.93509 -490.93509 -168.47153 539.89539 -226.13799 -819.17197 -490.93509 0 1464000 -490.93647 -490.93647 42.48105 46.697725 100.76203 -20.016603 -490.93647 0 1464100 -490.93649 -490.93649 2.0532169 1.3030382 3.1874015 1.6692109 -490.93649 0 1464200 -490.93649 -490.93649 1.0745666 -1.1225401 1.9166841 2.4295558 -490.93649 0 1464300 -490.93649 -490.93649 -0.18042734 -0.17462882 -0.17578538 -0.19086782 -490.93649 0 1464400 -490.93649 -490.93649 0.0026437224 -0.11061959 -0.089811818 0.20836257 -490.93649 0 1464500 -490.93649 -490.93649 0.0011824846 -0.00055776592 0.00091378822 0.0031914314 -490.93649 0 1464600 -490.93649 -490.93649 2.8194984e-05 -0.00019560888 0.00021471142 6.5482411e-05 -490.93649 0 1464700 -490.93649 -490.93649 6.0914282e-08 6.5088247e-07 -7.0338702e-08 -3.9780092e-07 -490.93649 0 1464760 -490.93649 -490.93649 5.0123358e-09 -5.0627277e-09 3.8332577e-09 1.6266477e-08 -490.93649 0 Loop time of 28.0391 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.935087234 -490.936489379 -490.936489379 Force two-norm initial, final = 0.826374 2.15302e-11 Force max component initial, final = 0.649018 1.28888e-11 Final line search alpha, max atom move = 1 1.28888e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.673 | 25.673 | 25.673 | 0.0 | 91.56 Neigh | 0.54298 | 0.54298 | 0.54298 | 0.0 | 1.94 Comm | 0.60334 | 0.60334 | 0.60334 | 0.0 | 2.15 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0020742 | 0.0020742 | 0.0020742 | 0.0 | 0.01 Other | | 1.217 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464760 -491.03456 -491.03456 -208.72508 671.27669 -291.51124 -1005.9407 -491.03456 0 1464800 -491.03653 -491.03653 32.264793 7.9832683 37.712631 51.098478 -491.03653 0 1464900 -491.03668 -491.03668 -3.1953978 -9.2515324 -1.5475649 1.2129038 -491.03668 0 1465000 -491.03668 -491.03668 2.0044355 1.9979177 3.6012166 0.41417234 -491.03668 0 1465100 -491.03668 -491.03668 0.096084378 0.20589368 0.38384105 -0.3014816 -491.03668 0 1465200 -491.03668 -491.03668 0.0034615668 0.0060052742 0.0020179587 0.0023614674 -491.03668 0 1465300 -491.03668 -491.03668 4.4318023e-05 4.0813154e-05 5.4931619e-05 3.7209297e-05 -491.03668 0 1465400 -491.03668 -491.03668 -1.7882957e-07 -3.2250667e-07 -3.6386739e-08 -1.775953e-07 -491.03668 0 1465500 -491.03668 -491.03668 -9.28988e-09 1.4372585e-08 -2.2242615e-08 -1.999961e-08 -491.03668 0 1465501 -491.03668 -491.03668 3.3194087e-08 5.200414e-08 2.2904009e-08 2.4674111e-08 -491.03668 0 Loop time of 25.2772 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 = energy tolerance Energy initial, next-to-last, final = -491.034558072 -491.036681887 -491.036681887 Force two-norm initial, final = 1.02012 5.02694e-11 Force max component initial, final = 0.796903 4.11824e-11 Final line search alpha, max atom move = 1 4.11824e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.034 | 23.034 | 23.034 | 0.0 | 91.13 Neigh | 0.47722 | 0.47722 | 0.47722 | 0.0 | 1.89 Comm | 0.53873 | 0.53873 | 0.53873 | 0.0 | 2.13 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.0018973 | 0.0018973 | 0.0018973 | 0.0 | 0.01 Other | | 1.225 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465501 -491.14656 -491.14656 -235.66323 759.57937 -346.88031 -1119.6887 -491.14656 0 1465600 -491.1492 -491.1492 -21.691549 7.68972 -31.515013 -41.249354 -491.1492 0 1465700 -491.14925 -491.14925 -3.960672 -6.9694295 -1.7081659 -3.2044208 -491.14925 0 1465800 -491.14925 -491.14925 -0.93698381 -0.92566578 -1.1567315 -0.72855412 -491.14925 0 1465900 -491.14925 -491.14925 0.37890922 0.17012354 0.65392146 0.31268265 -491.14925 0 1466000 -491.14925 -491.14925 -0.025024756 -0.050345366 0.053177296 -0.077906199 -491.14925 0 1466100 -491.14925 -491.14925 -0.024459248 -0.0017190099 -0.091527422 0.019868686 -491.14925 0 1466200 -491.14925 -491.14925 0.0012146882 0.0029487197 -0.0041031139 0.0047984589 -491.14925 0 1466300 -491.14925 -491.14925 4.5465502e-06 3.6732621e-06 3.8764028e-06 6.0899858e-06 -491.14925 0 1466369 -491.14925 -491.14925 -7.706565e-09 2.3361298e-09 -1.7628642e-08 -7.8271824e-09 -491.14925 0 Loop time of 29.9489 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.146563667 -491.149254743 -491.149254743 Force two-norm initial, final = 1.14497 1.62649e-11 Force max component initial, final = 0.886892 1.39634e-11 Final line search alpha, max atom move = 1 1.39634e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.864 | 26.864 | 26.864 | 0.0 | 89.70 Neigh | 1.0554 | 1.0554 | 1.0554 | 0.0 | 3.52 Comm | 0.54522 | 0.54522 | 0.54522 | 0.0 | 1.82 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.002306 | 0.002306 | 0.002306 | 0.0 | 0.01 Other | | 1.481 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466369 -491.26301 -491.26301 -238.44228 814.74777 -388.65559 -1141.419 -491.26301 0 1466400 -491.26567 -491.26567 -28.741662 5.2649153 8.0886867 -99.578587 -491.26567 0 1466500 -491.2659 -491.2659 0.41436382 -4.6139375 -3.2895432 9.1465721 -491.2659 0 1466600 -491.26591 -491.26591 -0.72868046 -2.5846466 1.3446846 -0.94607945 -491.26591 0 1466700 -491.26591 -491.26591 -0.046818247 -0.043393786 0.62575697 -0.72281792 -491.26591 0 1466800 -491.26591 -491.26591 -0.003829903 -0.0041548271 -0.018750872 0.011415991 -491.26591 0 1466900 -491.26591 -491.26591 2.0910742e-05 2.0128619e-05 -8.2514512e-05 0.00012511812 -491.26591 0 1467000 -491.26591 -491.26591 4.4967351e-06 4.5525108e-07 6.517822e-06 6.5171321e-06 -491.26591 0 1467022 -491.26591 -491.26591 -4.4523235e-06 7.6054315e-06 -7.436553e-06 -1.3525849e-05 -491.26591 0 Loop time of 22.4959 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.26300749 -491.265912815 -491.265912815 Force two-norm initial, final = 1.19204 1.50904e-08 Force max component initial, final = 0.903967 1.07135e-08 Final line search alpha, max atom move = 1 1.07135e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.045 | 20.045 | 20.045 | 0.0 | 89.10 Neigh | 0.81443 | 0.81443 | 0.81443 | 0.0 | 3.62 Comm | 0.4248 | 0.4248 | 0.4248 | 0.0 | 1.89 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.01 Other | | 1.21 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467022 -491.37376 -491.37376 -223.37074 825.63626 -418.84277 -1076.9057 -491.37376 0 1467100 -491.37639 -491.37639 -14.833681 -17.044799 -45.081939 17.625696 -491.37639 0 1467200 -491.37641 -491.37641 0.38800565 -4.0860116 2.9481263 2.3019022 -491.37641 0 1467300 -491.37641 -491.37641 -0.14177487 -0.057959489 -0.19881728 -0.16854785 -491.37641 0 1467400 -491.37641 -491.37641 0.046228702 0.053115833 0.077657189 0.0079130841 -491.37641 0 1467500 -491.37641 -491.37641 0.00024743957 0.0014353392 -6.6832487e-05 -0.00062618798 -491.37641 0 1467600 -491.37641 -491.37641 9.6163402e-05 0.00028454031 -1.7768576e-05 2.1718474e-05 -491.37641 0 1467700 -491.37641 -491.37641 1.1178965e-05 1.436765e-05 7.1047468e-06 1.2064497e-05 -491.37641 0 1467800 -491.37641 -491.37641 -3.7667215e-09 1.3609438e-08 2.3715686e-08 -4.8625288e-08 -491.37641 0 1467819 -491.37641 -491.37641 -5.3532195e-09 1.2696676e-07 6.8689695e-08 -2.1171612e-07 -491.37641 0 Loop time of 27.0458 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.373760515 -491.37641144 -491.37641144 Force two-norm initial, final = 1.16094 2.0748e-10 Force max component initial, final = 0.852744 1.6767e-10 Final line search alpha, max atom move = 1 1.6767e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.709 | 24.709 | 24.709 | 0.0 | 91.36 Neigh | 0.62878 | 0.62878 | 0.62878 | 0.0 | 2.32 Comm | 0.50633 | 0.50633 | 0.50633 | 0.0 | 1.87 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.01 Other | | 1.199 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467819 -491.46713 -491.46713 -189.90433 768.52237 -431.93173 -906.30364 -491.46713 0 1467900 -491.46903 -491.46903 21.746224 73.304785 -33.346302 25.28019 -491.46903 0 1468000 -491.46907 -491.46907 1.0249918 -1.1951735 2.0734163 2.1967327 -491.46907 0 1468100 -491.46907 -491.46907 -1.2500732 -2.2436403 -1.0091272 -0.49745203 -491.46907 0 1468200 -491.46907 -491.46907 -1.1879369 -0.90361064 -1.1828825 -1.4773175 -491.46907 0 1468300 -491.46907 -491.46907 0.055229241 0.05872353 0.079005853 0.02795834 -491.46907 0 1468400 -491.46907 -491.46907 0.003089005 0.0070119757 0.0022584948 -3.4553871e-06 -491.46907 0 1468500 -491.46907 -491.46907 1.5939832e-05 3.2182719e-05 3.1420116e-05 -1.578334e-05 -491.46907 0 1468600 -491.46907 -491.46907 -8.7121398e-09 -4.8188198e-09 -1.1679823e-08 -9.6377763e-09 -491.46907 0 1468653 -491.46907 -491.46907 4.8748422e-09 7.1531548e-09 -1.3804192e-08 2.1275564e-08 -491.46907 0 Loop time of 28.1438 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 = -491.467133274 -491.469065727 -491.469065727 Force two-norm initial, final = 1.03015 2.44237e-11 Force max component initial, final = 0.717554 1.68467e-11 Final line search alpha, max atom move = 1 1.68467e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.664 | 25.664 | 25.664 | 0.0 | 91.19 Neigh | 0.50316 | 0.50316 | 0.50316 | 0.0 | 1.79 Comm | 0.68409 | 0.68409 | 0.68409 | 0.0 | 2.43 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.01 Other | | 1.29 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 1468653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468653 -491.531 -491.531 -127.00579 656.67232 -425.98312 -611.70656 -491.531 0 1468700 -491.53192 -491.53192 -11.889821 13.727128 -8.9523478 -40.444244 -491.53192 0 1468800 -491.53197 -491.53197 1.4192139 -7.4891656 27.047408 -15.300601 -491.53197 0 1468900 -491.53197 -491.53197 1.6488276 5.3565785 -1.0504153 0.64031965 -491.53197 0 1468993 -491.53197 -491.53197 0.023114043 0.052062159 0.0065353924 0.010744576 -491.53197 0 Loop time of 11.9958 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.531003847 -491.531967585 -491.531967585 Force two-norm initial, final = 0.804143 4.86946e-05 Force max component initial, final = 0.519852 4.12e-05 Final line search alpha, max atom move = 1 4.12e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.567 | 10.567 | 10.567 | 0.0 | 88.09 Neigh | 0.73481 | 0.73481 | 0.73481 | 0.0 | 6.13 Comm | 0.28029 | 0.28029 | 0.28029 | 0.0 | 2.34 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.021209 | 0.021209 | 0.021209 | 0.0 | 0.18 Other | | 0.392 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468993 -491.55459 -491.55459 -47.527074 482.8956 -392.77293 -232.7039 -491.55459 0 1469000 -491.55475 -491.55475 20.302604 29.457357 16.759063 14.691393 -491.55475 0 1469100 -491.55481 -491.55481 9.2966439 4.3607421 14.495775 9.0334143 -491.55481 0 1469200 -491.55481 -491.55481 0.52561177 1.258339 0.26047761 0.058018713 -491.55481 0 1469300 -491.55481 -491.55481 0.66448989 1.1732755 0.12216166 0.6980325 -491.55481 0 1469400 -491.55481 -491.55481 0.0055167699 0.028575143 0.012711398 -0.024736231 -491.55481 0 1469500 -491.55481 -491.55481 0.0095070253 0.058359897 -0.019198771 -0.01064005 -491.55481 0 1469600 -491.55481 -491.55481 0.00011323986 0.00068567434 -7.3408667e-06 -0.00033861391 -491.55481 0 1469700 -491.55481 -491.55481 -8.2129075e-05 -0.00010492611 -0.00012660608 -1.4855035e-05 -491.55481 0 1469800 -491.55481 -491.55481 -2.0219616e-07 -2.0134329e-07 -2.7381852e-07 -1.3142667e-07 -491.55481 0 1469900 -491.55481 -491.55481 -2.1563449e-09 -1.5524073e-08 -7.1399573e-09 1.6194996e-08 -491.55481 0 1469999 -491.55481 -491.55481 2.294831e-09 3.0777139e-09 -1.4062057e-09 5.2129847e-09 -491.55481 0 Loop time of 33.8216 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 = -491.554593272 -491.554809449 -491.554809449 Force two-norm initial, final = 0.530642 5.64744e-12 Force max component initial, final = 0.382254 4.12667e-12 Final line search alpha, max atom move = 1 4.12667e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.281 | 31.281 | 31.281 | 0.0 | 92.49 Neigh | 0.29803 | 0.29803 | 0.29803 | 0.0 | 0.88 Comm | 0.49337 | 0.49337 | 0.49337 | 0.0 | 1.46 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.00 Modify | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.01 Other | | 1.746 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 32 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 : 1469999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469999 -491.53086 -491.53086 50.686813 263.07449 -340.23287 229.21882 -491.53086 0 1470000 -491.5309 -491.5309 -53.612152 -2.2006125 -63.342658 -95.293184 -491.5309 0 1470100 -491.53104 -491.53104 -3.6565985 -2.7327791 -5.4576127 -2.7794038 -491.53104 0 1470200 -491.53104 -491.53104 -0.79920152 -1.0901655 -0.88379816 -0.42364088 -491.53104 0 1470300 -491.53104 -491.53104 0.057336221 0.078595856 0.091397565 0.0020152429 -491.53104 0 1470400 -491.53104 -491.53104 7.217117e-05 8.173655e-05 0.00013261992 2.1570437e-06 -491.53104 0 1470500 -491.53104 -491.53104 2.0037697e-07 7.9736448e-09 -2.7661562e-08 6.2081883e-07 -491.53104 0 1470600 -491.53104 -491.53104 1.1069218e-08 5.1246712e-08 -4.7315301e-08 2.9276244e-08 -491.53104 0 1470610 -491.53104 -491.53104 1.3503925e-08 -2.8536424e-08 4.9080854e-09 6.4140112e-08 -491.53104 0 Loop time of 20.6041 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.530858575 -491.531038817 -491.531038817 Force two-norm initial, final = 0.392465 5.62921e-11 Force max component initial, final = 0.269316 5.07695e-11 Final line search alpha, max atom move = 1 5.07695e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.862 | 18.862 | 18.862 | 0.0 | 91.54 Neigh | 0.29334 | 0.29334 | 0.29334 | 0.0 | 1.42 Comm | 0.38206 | 0.38206 | 0.38206 | 0.0 | 1.85 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 0.01 Other | | 1.065 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 1470610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470610 -491.45843 -491.45843 148.64065 17.20901 -279.10373 707.81668 -491.45843 0 1470700 -491.45954 -491.45954 -2.4864659 8.8310448 -6.9345614 -9.3558813 -491.45954 0 1470800 -491.45955 -491.45955 -0.44839135 -1.2832946 0.16279721 -0.2246767 -491.45955 0 1470900 -491.45955 -491.45955 -0.82657052 -0.58499111 -1.8490226 -0.0456979 -491.45955 0 1471000 -491.45955 -491.45955 -0.0016455499 -0.0016314961 -0.0023692182 -0.00093593543 -491.45955 0 1471100 -491.45955 -491.45955 -0.0002561773 -0.00034353161 -3.7938246e-05 -0.00038706205 -491.45955 0 1471200 -491.45955 -491.45955 -2.245552e-08 -6.2524886e-07 8.37816e-07 -2.799337e-07 -491.45955 0 1471256 -491.45955 -491.45955 2.4851199e-09 -7.6000993e-09 9.3540644e-09 5.7013946e-09 -491.45955 0 Loop time of 23.1233 on 1 procs for 646 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.45843287 -491.459548698 -491.459548698 Force two-norm initial, final = 0.633257 3.56855e-11 Force max component initial, final = 0.560298 8.93929e-12 Final line search alpha, max atom move = 1 8.93929e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.747 | 20.747 | 20.747 | 0.0 | 89.72 Neigh | 0.83839 | 0.83839 | 0.83839 | 0.0 | 3.63 Comm | 0.43571 | 0.43571 | 0.43571 | 0.0 | 1.88 Output | 0.020873 | 0.020873 | 0.020873 | 0.0 | 0.09 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.01 Other | | 1.08 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471256 -491.34211 -491.34211 239.91381 -221.45498 -211.26864 1152.465 -491.34211 0 1471300 -491.34483 -491.34483 6.6745015 11.562395 -1.3979969 9.8591062 -491.34483 0 1471400 -491.34493 -491.34493 -1.6634757 -1.630357 -1.9997216 -1.3603485 -491.34493 0 1471500 -491.34494 -491.34494 -0.70437196 -0.23948131 -0.71549279 -1.1581418 -491.34494 0 1471600 -491.34494 -491.34494 -0.43382889 -0.5234632 -0.36629588 -0.4117276 -491.34494 0 1471700 -491.34494 -491.34494 0.063728749 0.19684324 -0.03515183 0.029494839 -491.34494 0 1471800 -491.34494 -491.34494 0.0082041133 0.015509012 0.0045852171 0.0045181106 -491.34494 0 1471900 -491.34494 -491.34494 4.5914819e-05 -0.00029595783 -0.00023338639 0.00066708867 -491.34494 0 1472000 -491.34494 -491.34494 -2.0582491e-05 0.00012266946 -0.00048766441 0.00030324748 -491.34494 0 1472100 -491.34494 -491.34494 -1.6168318e-07 -2.3509137e-07 -1.2232641e-07 -1.2763176e-07 -491.34494 0 1472156 -491.34494 -491.34494 1.5762671e-08 1.9124777e-08 1.728428e-08 1.0878955e-08 -491.34494 0 Loop time of 32.1601 on 1 procs for 900 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 = -491.342108252 -491.344936206 -491.344936206 Force two-norm initial, final = 0.994692 2.61293e-11 Force max component initial, final = 0.912355 1.51441e-11 Final line search alpha, max atom move = 1 1.51441e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.59 | 29.59 | 29.59 | 0.0 | 92.01 Neigh | 0.41547 | 0.41547 | 0.41547 | 0.0 | 1.29 Comm | 0.63155 | 0.63155 | 0.63155 | 0.0 | 1.96 Output | 0.02085 | 0.02085 | 0.02085 | 0.0 | 0.06 Modify | 0.0032938 | 0.0032938 | 0.0032938 | 0.0 | 0.01 Other | | 1.499 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 1472156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472156 -491.1916 -491.1916 319.3681 -431.69999 -137.91481 1527.7191 -491.1916 0 1472200 -491.19623 -491.19623 -5.9675376 -27.149506 25.705013 -16.45812 -491.19623 0 1472300 -491.19638 -491.19638 -8.1049505 -11.7425 -12.890435 0.31808355 -491.19638 0 1472400 -491.19638 -491.19638 -0.11032147 -0.3485515 0.92702276 -0.90943567 -491.19638 0 1472500 -491.19638 -491.19638 0.98455646 1.064501 0.47765941 1.4115089 -491.19638 0 1472600 -491.19638 -491.19638 0.063785851 0.02691821 0.094281072 0.070158272 -491.19638 0 1472700 -491.19638 -491.19638 0.00012932897 0.00038384028 0.00066404595 -0.00065989931 -491.19638 0 1472800 -491.19638 -491.19638 1.0617248e-06 -4.790034e-06 1.0030803e-05 -2.0555949e-06 -491.19638 0 1472900 -491.19638 -491.19638 3.1988608e-07 2.9969619e-07 4.8849583e-07 1.7146622e-07 -491.19638 0 1472909 -491.19638 -491.19638 1.1577667e-08 -4.2103677e-08 -5.3917762e-08 1.3075444e-07 -491.19638 0 Loop time of 27.5516 on 1 procs for 753 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.191604865 -491.196382611 -491.196382611 Force two-norm initial, final = 1.32664 1.41246e-10 Force max component initial, final = 1.2096 1.03508e-10 Final line search alpha, max atom move = 1 1.03508e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.918 | 24.918 | 24.918 | 0.0 | 90.44 Neigh | 0.85801 | 0.85801 | 0.85801 | 0.0 | 3.11 Comm | 0.52615 | 0.52615 | 0.52615 | 0.0 | 1.91 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.042711 | 0.042711 | 0.042711 | 0.0 | 0.16 Other | | 1.207 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472909 -491.0193 -491.0193 369.40018 -595.65264 -78.557313 1782.4105 -491.0193 0 1473000 -491.02558 -491.02558 -11.075526 -20.432407 30.788122 -43.582291 -491.02558 0 1473100 -491.02563 -491.02563 -0.084922362 0.91081607 2.3806939 -3.5462771 -491.02563 0 1473200 -491.02563 -491.02563 -0.88056911 -3.4461696 -4.6704264 5.4748887 -491.02563 0 1473300 -491.02563 -491.02563 0.31423384 -0.16633637 0.068465687 1.0405722 -491.02563 0 1473353 -491.02563 -491.02563 -0.059844245 -0.14284972 0.0394649 -0.076147914 -491.02563 0 Loop time of 16.7551 on 1 procs for 444 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.01930397 -491.025629393 -491.025629393 Force two-norm initial, final = 1.56351 0.000139449 Force max component initial, final = 1.41152 0.000113179 Final line search alpha, max atom move = 1 0.000113179 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.607 | 14.607 | 14.607 | 0.0 | 87.18 Neigh | 0.94728 | 0.94728 | 0.94728 | 0.0 | 5.65 Comm | 0.34732 | 0.34732 | 0.34732 | 0.0 | 2.07 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.01 Other | | 0.8526 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473353 -490.83772 -490.83772 395.74637 -701.05042 -33.481282 1921.7708 -490.83772 0 1473400 -490.84445 -490.84445 -98.377137 -112.43642 -52.732345 -129.96265 -490.84445 0 1473500 -490.84484 -490.84484 3.9157596 0.85661807 16.485009 -5.5943487 -490.84484 0 1473600 -490.84484 -490.84484 -1.5448896 -2.4296164 -1.1122122 -1.0928403 -490.84484 0 1473700 -490.84484 -490.84484 0.011695202 -0.011020717 0.014210365 0.031895957 -490.84484 0 1473800 -490.84484 -490.84484 0.0011381426 -0.0011456085 -0.0017770327 0.006337069 -490.84484 0 1473900 -490.84484 -490.84484 0.00046054529 0.0004708521 0.00049404702 0.00041673675 -490.84484 0 1474000 -490.84484 -490.84484 5.8117883e-06 5.1186387e-06 5.2629936e-06 7.0537327e-06 -490.84484 0 1474100 -490.84484 -490.84484 -6.7405311e-09 -4.3159266e-09 -1.2757462e-08 -3.1482044e-09 -490.84484 0 1474161 -490.84484 -490.84484 1.8045213e-09 -5.5740088e-09 9.5600437e-09 1.427529e-09 -490.84484 0 Loop time of 29.2002 on 1 procs for 808 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.837724975 -490.844841418 -490.844841418 Force two-norm initial, final = 1.69789 9.23571e-12 Force max component initial, final = 1.52223 7.57379e-12 Final line search alpha, max atom move = 1 7.57379e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.259 | 26.259 | 26.259 | 0.0 | 89.93 Neigh | 0.68584 | 0.68584 | 0.68584 | 0.0 | 2.35 Comm | 0.63161 | 0.63161 | 0.63161 | 0.0 | 2.16 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0020621 | 0.0020621 | 0.0020621 | 0.0 | 0.01 Other | | 1.622 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474161 -490.65805 -490.65805 396.47469 -747.05341 -0.81481415 1937.2923 -490.65805 0 1474200 -490.66477 -490.66477 -134.34357 -171.34109 136.43724 -368.12684 -490.66477 0 1474300 -490.66509 -490.66509 -2.625426 -3.9702926 -1.4299707 -2.4760146 -490.66509 0 1474400 -490.66509 -490.66509 0.63050722 0.098788756 3.4452612 -1.6525283 -490.66509 0 1474500 -490.66509 -490.66509 0.44394543 0.95344628 0.68448096 -0.30609097 -490.66509 0 1474600 -490.66509 -490.66509 -0.20372976 -0.10441211 -0.3968011 -0.10997608 -490.66509 0 1474700 -490.66509 -490.66509 -0.00047864141 0.0083963001 -0.00059224572 -0.0092399786 -490.66509 0 1474800 -490.66509 -490.66509 0.00016536153 -0.0015145113 -7.7256216e-05 0.0020878521 -490.66509 0 1474900 -490.66509 -490.66509 2.3629692e-06 0.00011799546 8.3100185e-05 -0.00019400673 -490.66509 0 1475000 -490.66509 -490.66509 5.4235919e-08 3.5904589e-08 5.6486768e-08 7.03164e-08 -490.66509 0 1475091 -490.66509 -490.66509 -1.7887138e-08 -6.9533798e-08 5.6219026e-08 -4.0346641e-08 -490.66509 0 Loop time of 33.5179 on 1 procs for 930 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.658049168 -490.665091582 -490.665091582 Force two-norm initial, final = 1.7211 7.86008e-11 Force max component initial, final = 1.53491 5.51201e-11 Final line search alpha, max atom move = 1 5.51201e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.793 | 30.793 | 30.793 | 0.0 | 91.87 Neigh | 0.64274 | 0.64274 | 0.64274 | 0.0 | 1.92 Comm | 0.64035 | 0.64035 | 0.64035 | 0.0 | 1.91 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.0023699 | 0.0023699 | 0.0023699 | 0.0 | 0.01 Other | | 1.439 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 71 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 : 1475091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475091 -490.48936 -490.48936 377.74648 -736.77464 22.248059 1847.766 -490.48936 0 1475100 -490.49425 -490.49425 -89.666688 252.12307 -218.60764 -302.5155 -490.49425 0 1475200 -490.49561 -490.49561 -19.527531 -32.452996 -47.125711 20.996115 -490.49561 0 1475300 -490.49562 -490.49562 -1.8816088 -6.1368856 9.8366371 -9.3445779 -490.49562 0 1475400 -490.49562 -490.49562 -0.41247997 0.35869338 -0.47949148 -1.1166418 -490.49562 0 1475500 -490.49563 -490.49563 0.0089663654 0.017249659 -0.010862174 0.020511612 -490.49563 0 1475600 -490.49563 -490.49563 -0.0027569594 -0.0014670736 -0.0029081174 -0.0038956873 -490.49563 0 1475700 -490.49563 -490.49563 -1.8008274e-06 -9.356928e-06 -5.4652858e-06 9.4197316e-06 -490.49563 0 1475774 -490.49563 -490.49563 1.9500546e-07 -1.312591e-07 5.9861703e-07 1.1765846e-07 -490.49563 0 Loop time of 24.9378 on 1 procs for 683 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.489360601 -490.495625053 -490.495625053 Force two-norm initial, final = 1.64749 4.9743e-10 Force max component initial, final = 1.46435 4.7448e-10 Final line search alpha, max atom move = 1 4.7448e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.529 | 22.529 | 22.529 | 0.0 | 90.34 Neigh | 0.93198 | 0.93198 | 0.93198 | 0.0 | 3.74 Comm | 0.40757 | 0.40757 | 0.40757 | 0.0 | 1.63 Output | 0.016626 | 0.016626 | 0.016626 | 0.0 | 0.07 Modify | 0.063041 | 0.063041 | 0.063041 | 0.0 | 0.25 Other | | 0.9899 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475774 -490.33865 -490.33865 339.77513 -685.09848 37.124743 1667.2991 -490.33865 0 1475800 -490.34329 -490.34329 34.584905 22.844168 63.933888 16.97666 -490.34329 0 1475900 -490.34365 -490.34365 -4.8386679 12.542424 7.2748994 -34.333327 -490.34365 0 1476000 -490.34369 -490.34369 -0.094528184 -7.6794913 1.3056009 6.0903058 -490.34369 0 1476100 -490.34369 -490.34369 0.87802233 1.5175264 -0.86052605 1.9770666 -490.34369 0 1476200 -490.34369 -490.34369 -0.27493655 -0.31778028 -0.29924311 -0.20778627 -490.34369 0 1476300 -490.34369 -490.34369 -0.011335318 0.0011709165 -0.03510167 -7.5201476e-05 -490.34369 0 1476400 -490.34369 -490.34369 7.2152767e-05 4.263948e-06 8.7066238e-05 0.00012512812 -490.34369 0 1476494 -490.34369 -490.34369 1.2540568e-08 2.6424112e-07 -4.0173532e-07 1.751159e-07 -490.34369 0 Loop time of 27.1464 on 1 procs for 720 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.338654599 -490.343686153 -490.343686153 Force two-norm initial, final = 1.49219 4.13136e-10 Force max component initial, final = 1.32167 3.18503e-10 Final line search alpha, max atom move = 1 3.18503e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.6 | 23.6 | 23.6 | 0.0 | 86.94 Neigh | 1.6811 | 1.6811 | 1.6811 | 0.0 | 6.19 Comm | 0.62271 | 0.62271 | 0.62271 | 0.0 | 2.29 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 0.01 Other | | 1.24 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 Neighbor list builds = 142 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476494 -490.21109 -490.21109 291.38868 -594.69015 39.758284 1429.0979 -490.21109 0 1476500 -490.21355 -490.21355 3.5687378 -46.79438 88.831533 -31.33094 -490.21355 0 1476600 -490.21472 -490.21472 -11.742012 -31.340193 11.998208 -15.884052 -490.21472 0 1476700 -490.21472 -490.21472 -0.33230057 -0.75434498 0.69328265 -0.93583939 -490.21472 0 1476800 -490.21472 -490.21472 -0.19135013 -0.46101619 0.26526317 -0.37829736 -490.21472 0 1476900 -490.21472 -490.21472 0.014636921 -0.015151359 -0.011838066 0.070900189 -490.21472 0 1477000 -490.21472 -490.21472 0.0013051614 0.0022734749 0.00066524476 0.00097676463 -490.21472 0 1477100 -490.21472 -490.21472 9.8465905e-05 3.9971025e-05 7.8200729e-05 0.00017722596 -490.21472 0 1477200 -490.21472 -490.21472 1.6937136e-06 1.7869519e-06 1.415301e-06 1.878888e-06 -490.21472 0 1477218 -490.21472 -490.21472 1.3053263e-08 1.2047297e-06 -1.1924411e-06 2.6871188e-08 -490.21472 0 Loop time of 26.2498 on 1 procs for 724 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.211089168 -490.214724484 -490.214724484 Force two-norm initial, final = 1.28058 3.6996e-09 Force max component initial, final = 1.13311 9.55574e-10 Final line search alpha, max atom move = 1 9.55574e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.448 | 23.448 | 23.448 | 0.0 | 89.32 Neigh | 0.80607 | 0.80607 | 0.80607 | 0.0 | 3.07 Comm | 0.60474 | 0.60474 | 0.60474 | 0.0 | 2.30 Output | 0.020888 | 0.020888 | 0.020888 | 0.0 | 0.08 Modify | 0.0018656 | 0.0018656 | 0.0018656 | 0.0 | 0.01 Other | | 1.369 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71042 ave 71042 max 71042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71042 Ave neighs/atom = 612.431 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477218 -490.11026 -490.11026 233.71332 -476.79033 35.293045 1142.6372 -490.11026 0 1477300 -490.11253 -490.11253 2.4202741 4.9522626 2.2454992 0.063060422 -490.11253 0 1477400 -490.11256 -490.11256 -0.27156699 -0.78033192 -2.1533248 2.1189557 -490.11256 0 1477500 -490.11256 -490.11256 -0.30887891 -0.047258213 -0.80331131 -0.076067214 -490.11256 0 1477600 -490.11256 -490.11256 0.010893045 -0.14687295 -0.081076696 0.26062878 -490.11256 0 1477700 -490.11256 -490.11256 0.00021415893 0.00037760245 -0.0024410385 0.0027059128 -490.11256 0 1477750 -490.11256 -490.11256 1.6820305e-05 1.8368791e-05 1.8698245e-05 1.339388e-05 -490.11256 0 Loop time of 18.5263 on 1 procs for 532 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 = -490.110262637 -490.11255769 -490.11255769 Force two-norm initial, final = 1.02371 4.83172e-08 Force max component initial, final = 0.906166 1.48302e-08 Final line search alpha, max atom move = 1 1.48302e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.71 | 16.71 | 16.71 | 0.0 | 90.19 Neigh | 0.50162 | 0.50162 | 0.50162 | 0.0 | 2.71 Comm | 0.34074 | 0.34074 | 0.34074 | 0.0 | 1.84 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.01 Other | | 0.9726 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477750 -490.03863 -490.03863 160.78013 -346.0257 25.350376 803.01573 -490.03863 0 1477800 -490.03974 -490.03974 -16.071714 17.831006 -54.577628 -11.46852 -490.03974 0 1477900 -490.03979 -490.03979 -1.9057556 -8.8306664 0.70862249 2.4047769 -490.03979 0 1478000 -490.03979 -490.03979 2.2226017 -0.71554491 4.375245 3.008105 -490.03979 0 1478100 -490.03979 -490.03979 -0.36057751 0.18432377 0.54143531 -1.8074916 -490.03979 0 1478200 -490.03979 -490.03979 0.09471135 0.10131682 0.098697281 0.084119949 -490.03979 0 1478300 -490.03979 -490.03979 -0.01026203 -0.0026007921 -0.0033449863 -0.024840311 -490.03979 0 1478333 -490.03979 -490.03979 0.00047805554 -0.014300883 0.0079541822 0.0077808673 -490.03979 0 Loop time of 20.2678 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.038633458 -490.039793938 -490.039793938 Force two-norm initial, final = 0.723544 1.84108e-05 Force max component initial, final = 0.636936 1.13456e-05 Final line search alpha, max atom move = 1 1.13456e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.087 | 18.087 | 18.087 | 0.0 | 89.24 Neigh | 0.9334 | 0.9334 | 0.9334 | 0.0 | 4.61 Comm | 0.4026 | 0.4026 | 0.4026 | 0.0 | 1.99 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.11 Other | | 0.8223 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478333 -489.99763 -489.99763 96.169135 -194.60257 15.837861 467.27211 -489.99763 0 1478400 -489.99801 -489.99801 -8.3576215 -16.442102 -3.9934518 -4.6373106 -489.99801 0 1478500 -489.99802 -489.99802 -2.0784726 -4.7314613 1.2284538 -2.7324102 -489.99802 0 1478600 -489.99802 -489.99802 -3.8247764 -5.685292 -3.973895 -1.8151421 -489.99802 0 1478700 -489.99803 -489.99803 0.10498622 -0.52821799 1.233342 -0.3901653 -489.99803 0 1478800 -489.99803 -489.99803 0.017171141 0.060018085 0.020612119 -0.02911678 -489.99803 0 1478900 -489.99803 -489.99803 0.0014740672 -0.00053421565 0.0027168024 0.0022396148 -489.99803 0 1479000 -489.99803 -489.99803 0.00013954948 0.00081199504 0.00029712693 -0.00069047354 -489.99803 0 1479100 -489.99803 -489.99803 -9.6646553e-06 1.457796e-06 -1.4037489e-05 -1.6414273e-05 -489.99803 0 1479138 -489.99803 -489.99803 1.5850982e-08 -5.1374776e-08 -5.0902453e-08 1.4983017e-07 -489.99803 0 Loop time of 26.9841 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.997628243 -489.998025666 -489.998025666 Force two-norm initial, final = 0.419063 1.42658e-10 Force max component initial, final = 0.370674 1.18853e-10 Final line search alpha, max atom move = 1 1.18853e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.145 | 25.145 | 25.145 | 0.0 | 93.18 Neigh | 0.33811 | 0.33811 | 0.33811 | 0.0 | 1.25 Comm | 0.45184 | 0.45184 | 0.45184 | 0.0 | 1.67 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 0.01 Other | | 1.047 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 612.328 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479138 -489.98803 -489.98803 20.850322 -48.43331 2.3822493 108.60203 -489.98803 0 1479200 -489.98807 -489.98807 3.9037923 -3.510151 2.012556 13.208972 -489.98807 0 1479300 -489.98807 -489.98807 -0.17929004 0.29721717 1.0093846 -1.8444719 -489.98807 0 1479400 -489.98807 -489.98807 -0.1642635 0.10450148 0.15202036 -0.74931233 -489.98807 0 1479500 -489.98807 -489.98807 -0.45555558 -0.50856689 -0.42992617 -0.42817367 -489.98807 0 1479600 -489.98807 -489.98807 0.0013027308 0.0049048184 -0.00075357049 -0.0002430555 -489.98807 0 1479700 -489.98807 -489.98807 -0.00484481 -0.0020328439 -0.0085110154 -0.0039905707 -489.98807 0 1479769 -489.98807 -489.98807 -2.0101313e-05 0.0013902246 -0.00047051753 -0.00098001099 -489.98807 0 Loop time of 20.931 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.988033795 -489.988072203 -489.988072203 Force two-norm initial, final = 0.101441 1.41947e-06 Force max component initial, final = 0.0861571 1.10294e-06 Final line search alpha, max atom move = 1 1.10294e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.461 | 19.461 | 19.461 | 0.0 | 92.98 Neigh | 0.087411 | 0.087411 | 0.087411 | 0.0 | 0.42 Comm | 0.28451 | 0.28451 | 0.28451 | 0.0 | 1.36 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.01 Other | | 1.096 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 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 : 1479769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479769 -490.01 -490.01 -47.787508 105.82644 -8.7843248 -240.40464 -490.01 0 1479800 -490.01011 -490.01011 1.5964394 8.1586395 -13.646713 10.277391 -490.01011 0 1479900 -490.01012 -490.01012 -5.641407 -10.805449 -6.2713709 0.15259876 -490.01012 0 1480000 -490.01012 -490.01012 -0.99929357 -3.1080788 0.76951774 -0.65931965 -490.01012 0 1480100 -490.01012 -490.01012 1.0613875 1.5340024 1.7468989 -0.096738772 -490.01012 0 1480200 -490.01012 -490.01012 -0.051901694 0.1487146 -0.09475818 -0.20966151 -490.01012 0 1480300 -490.01012 -490.01012 6.9663554e-05 0.0049921277 -0.0064100674 0.0016269304 -490.01012 0 1480400 -490.01012 -490.01012 8.8308484e-06 4.5262438e-05 -2.6562716e-05 7.7928232e-06 -490.01012 0 1480500 -490.01012 -490.01012 5.6224219e-08 1.168835e-06 2.4762471e-06 -3.4764094e-06 -490.01012 0 1480600 -490.01012 -490.01012 -4.7065163e-08 -5.2617881e-08 -7.9979499e-08 -8.5981086e-09 -490.01012 0 1480691 -490.01012 -490.01012 -4.3776296e-09 -9.2565969e-09 -1.5885824e-09 -2.2877096e-09 -490.01012 0 Loop time of 30.7315 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.010003029 -490.010123886 -490.010123886 Force two-norm initial, final = 0.218492 8.86293e-12 Force max component initial, final = 0.190723 7.34317e-12 Final line search alpha, max atom move = 1 7.34317e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.408 | 28.408 | 28.408 | 0.0 | 92.44 Neigh | 0.3867 | 0.3867 | 0.3867 | 0.0 | 1.26 Comm | 0.46334 | 0.46334 | 0.46334 | 0.0 | 1.51 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.002274 | 0.002274 | 0.002274 | 0.0 | 0.01 Other | | 1.471 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480691 -490.06312 -490.06312 -115.44132 254.72205 -20.090241 -580.95577 -490.06312 0 1480700 -490.06356 -490.06356 -116.68938 -11.667748 -255.21181 -83.18859 -490.06356 0 1480800 -490.06374 -490.06374 3.5569946 2.42028 2.486418 5.7642857 -490.06374 0 1480900 -490.06375 -490.06375 -0.027742096 1.585939 -0.52276369 -1.1464016 -490.06375 0 1481000 -490.06375 -490.06375 -0.59864329 -0.46806059 0.11758945 -1.4454587 -490.06375 0 1481100 -490.06375 -490.06375 0.77134245 0.29494306 1.5605587 0.45852556 -490.06375 0 1481200 -490.06375 -490.06375 -0.0043293481 -0.004424904 0.0014868385 -0.010049979 -490.06375 0 1481300 -490.06375 -490.06375 -0.00014763054 0.00078111288 -0.00096458532 -0.00025941919 -490.06375 0 1481400 -490.06375 -490.06375 6.9387482e-07 1.8798888e-05 -1.8501812e-05 1.7845487e-06 -490.06375 0 1481500 -490.06375 -490.06375 2.1796009e-08 2.6535289e-08 1.2499557e-08 2.6353181e-08 -490.06375 0 1481600 -490.06375 -490.06375 -3.9600371e-09 -4.5520431e-09 -2.2213239e-09 -5.1067443e-09 -490.06375 0 1481603 -490.06375 -490.06375 4.5886672e-09 2.9611647e-09 4.8635826e-09 5.9412544e-09 -490.06375 0 Loop time of 30.6136 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.063120653 -490.063747741 -490.063747741 Force two-norm initial, final = 0.524815 8.12784e-12 Force max component initial, final = 0.46088 4.71345e-12 Final line search alpha, max atom move = 1 4.71345e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.208 | 28.208 | 28.208 | 0.0 | 92.14 Neigh | 0.40078 | 0.40078 | 0.40078 | 0.0 | 1.31 Comm | 0.55093 | 0.55093 | 0.55093 | 0.0 | 1.80 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.002238 | 0.002238 | 0.002238 | 0.0 | 0.01 Other | | 1.451 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 612.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481603 -490.14634 -490.14634 -183.43169 385.14368 -30.764476 -904.67426 -490.14634 0 1481700 -490.14783 -490.14783 -1.695257 -13.955878 7.3749183 1.4951883 -490.14783 0 1481800 -490.14785 -490.14785 -0.17260355 -0.91355318 0.97638363 -0.5806411 -490.14785 0 1481900 -490.14785 -490.14785 -0.19810348 -0.32337128 -0.45445116 0.18351199 -490.14785 0 1482000 -490.14785 -490.14785 0.16344549 -0.60205564 -0.16161099 1.2540031 -490.14785 0 1482100 -490.14785 -490.14785 -0.0090942521 0.02423916 -0.0092174427 -0.042304474 -490.14785 0 1482200 -490.14785 -490.14785 0.00045806721 0.0021395758 -0.0080750864 0.0073097122 -490.14785 0 1482300 -490.14785 -490.14785 1.4940935e-08 -2.3722991e-05 0.00012690848 -0.00010314066 -490.14785 0 1482400 -490.14785 -490.14785 -5.5337778e-07 -6.7972341e-07 -3.3657209e-07 -6.4383785e-07 -490.14785 0 1482408 -490.14785 -490.14785 9.465262e-09 -1.413976e-06 2.1474371e-06 -7.050653e-07 -490.14785 0 Loop time of 27.2467 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.146335225 -490.147848739 -490.147848739 Force two-norm initial, final = 0.813158 2.12813e-09 Force max component initial, final = 0.717628 1.7033e-09 Final line search alpha, max atom move = 1 1.7033e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.439 | 24.439 | 24.439 | 0.0 | 89.70 Neigh | 0.76929 | 0.76929 | 0.76929 | 0.0 | 2.82 Comm | 0.54034 | 0.54034 | 0.54034 | 0.0 | 1.98 Output | 0.020824 | 0.020824 | 0.020824 | 0.0 | 0.08 Modify | 0.0020056 | 0.0020056 | 0.0020056 | 0.0 | 0.01 Other | | 1.475 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482408 -490.2578 -490.2578 -243.94005 502.82622 -33.707677 -1200.9387 -490.2578 0 1482500 -490.26048 -490.26048 -42.457089 -69.153103 -37.453125 -20.76504 -490.26048 0 1482600 -490.26049 -490.26049 2.1472915 5.0056269 -1.096976 2.5332236 -490.26049 0 1482700 -490.26049 -490.26049 -0.21556888 -0.62525088 3.3199886 -3.3414444 -490.26049 0 1482800 -490.26049 -490.26049 0.048706607 0.10055379 0.043829027 0.0017370041 -490.26049 0 1482900 -490.26049 -490.26049 -0.0019282561 -0.0012267835 -0.0045608024 2.8177836e-06 -490.26049 0 1483000 -490.26049 -490.26049 -5.2263145e-05 -8.6223051e-06 -0.00014101604 -7.1510906e-06 -490.26049 0 1483004 -490.26049 -490.26049 -2.5562257e-05 0.00012597851 -8.2072305e-05 -0.00012059298 -490.26049 0 Loop time of 20.2876 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.257803329 -490.260488737 -490.260488737 Force two-norm initial, final = 1.0765 4.02349e-07 Force max component initial, final = 0.952508 9.98852e-08 Final line search alpha, max atom move = 1 9.98852e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.212 | 18.212 | 18.212 | 0.0 | 89.77 Neigh | 0.52547 | 0.52547 | 0.52547 | 0.0 | 2.59 Comm | 0.42417 | 0.42417 | 0.42417 | 0.0 | 2.09 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.01 Other | | 1.124 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483004 -490.39463 -490.39463 -295.04807 600.17086 -36.41768 -1448.8974 -490.39463 0 1483100 -490.39856 -490.39856 -26.527274 -25.795174 -14.673345 -39.113304 -490.39856 0 1483200 -490.39863 -490.39863 -1.3384489 -2.5377275 -6.6367728 5.1591537 -490.39863 0 1483300 -490.39863 -490.39863 3.304838 1.8123574 2.3840556 5.718101 -490.39863 0 1483400 -490.39863 -490.39863 -0.38233542 -0.30172066 -0.46062309 -0.38466251 -490.39863 0 1483500 -490.39863 -490.39863 0.030904463 0.027158993 0.020932765 0.044621633 -490.39863 0 1483600 -490.39863 -490.39863 0.0033185435 -0.00092958488 0.0078521824 0.003033033 -490.39863 0 1483700 -490.39863 -490.39863 0.00010472815 0.00041931393 0.000435211 -0.00054034049 -490.39863 0 1483751 -490.39863 -490.39863 2.6207516e-07 4.1379781e-06 3.7524699e-06 -7.1042226e-06 -490.39863 0 Loop time of 26.1388 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.394627824 -490.398629476 -490.398629476 Force two-norm initial, final = 1.29731 6.68945e-08 Force max component initial, final = 1.14897 1.288e-08 Final line search alpha, max atom move = 1 1.288e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.129 | 23.129 | 23.129 | 0.0 | 88.49 Neigh | 1.359 | 1.359 | 1.359 | 0.0 | 5.20 Comm | 0.54355 | 0.54355 | 0.54355 | 0.0 | 2.08 Output | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.08 Modify | 0.0018177 | 0.0018177 | 0.0018177 | 0.0 | 0.01 Other | | 1.084 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483751 -490.55257 -490.55257 -337.90738 664.38882 -30.228798 -1647.8822 -490.55257 0 1483800 -490.5575 -490.5575 78.999465 64.636616 133.49909 38.862686 -490.5575 0 1483900 -490.55784 -490.55784 2.9281264 3.5224741 -33.329599 38.591504 -490.55784 0 1484000 -490.55786 -490.55786 -2.1103799 -2.7191466 -2.0712314 -1.5407616 -490.55786 0 1484100 -490.55786 -490.55786 -0.90747934 -1.6644566 -0.77279492 -0.28518654 -490.55786 0 1484200 -490.55786 -490.55786 0.0080469381 0.028846492 -0.046604232 0.041898554 -490.55786 0 1484300 -490.55786 -490.55786 0.0070287282 0.015682719 0.0010090009 0.0043944647 -490.55786 0 1484400 -490.55786 -490.55786 4.9109912e-05 0.00021289111 0.00018994146 -0.00025550284 -490.55786 0 1484500 -490.55786 -490.55786 -2.1362977e-05 -2.4881911e-05 -2.4241071e-05 -1.4965948e-05 -490.55786 0 1484600 -490.55786 -490.55786 -2.3517988e-09 1.9669363e-09 2.3605905e-09 -1.1382923e-08 -490.55786 0 1484700 -490.55786 -490.55786 8.1674154e-09 1.6524454e-08 1.4335212e-09 6.5442712e-09 -490.55786 0 1484717 -490.55786 -490.55786 1.0229598e-08 9.622368e-09 1.2678013e-08 8.3884149e-09 -490.55786 0 Loop time of 33.0844 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.552568441 -490.557857374 -490.557857374 Force two-norm initial, final = 1.47041 1.46028e-11 Force max component initial, final = 1.30648 1.00499e-11 Final line search alpha, max atom move = 1 1.00499e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.517 | 29.517 | 29.517 | 0.0 | 89.22 Neigh | 1.2803 | 1.2803 | 1.2803 | 0.0 | 3.87 Comm | 0.5888 | 0.5888 | 0.5888 | 0.0 | 1.78 Output | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.00 Modify | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.01 Other | | 1.695 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71126 ave 71126 max 71126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71126 Ave neighs/atom = 613.155 Neighbor list builds = 108 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484717 -490.72587 -490.72587 -367.07152 694.22008 -15.990121 -1779.4445 -490.72587 0 1484800 -490.73203 -490.73203 -29.80689 45.890467 -96.202415 -39.108721 -490.73203 0 1484900 -490.73217 -490.73217 -8.7983692 9.0966035 -14.430348 -21.061363 -490.73217 0 1485000 -490.73218 -490.73218 1.2487022 0.63339678 4.3879611 -1.2752513 -490.73218 0 1485100 -490.73218 -490.73218 -0.078381629 -0.10507219 -0.072015722 -0.058056972 -490.73218 0 1485200 -490.73218 -490.73218 -0.0025154566 -0.016511068 -0.031001292 0.03996599 -490.73218 0 1485300 -490.73218 -490.73218 -1.7497259e-05 -0.00010547618 -0.00018804591 0.00024103031 -490.73218 0 1485400 -490.73218 -490.73218 -2.6676107e-07 -1.4626172e-06 -2.2266113e-06 2.8889453e-06 -490.73218 0 1485500 -490.73218 -490.73218 2.0140813e-07 -4.3793455e-08 3.7339433e-07 2.7462351e-07 -490.73218 0 1485600 -490.73218 -490.73218 4.9310016e-09 8.7020566e-09 1.5353871e-09 4.5555612e-09 -490.73218 0 1485661 -490.73218 -490.73218 -5.4159572e-09 -2.7665849e-09 -7.0253489e-09 -6.4559376e-09 -490.73218 0 Loop time of 32.3234 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 = -490.725868422 -490.732175961 -490.732175961 Force two-norm initial, final = 1.58161 8.26447e-12 Force max component initial, final = 1.41044 5.56757e-12 Final line search alpha, max atom move = 1 5.56757e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.955 | 28.955 | 28.955 | 0.0 | 89.58 Neigh | 1.2263 | 1.2263 | 1.2263 | 0.0 | 3.79 Comm | 0.58561 | 0.58561 | 0.58561 | 0.0 | 1.81 Output | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.00 Modify | 0.022696 | 0.022696 | 0.022696 | 0.0 | 0.07 Other | | 1.534 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 613.603 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485661 -490.90678 -490.90678 -378.44908 683.54475 7.3485348 -1826.2405 -490.90678 0 1485700 -490.91296 -490.91296 62.665053 73.254396 -0.0060159073 114.74678 -490.91296 0 1485800 -490.91356 -490.91356 -5.6208606 -40.264189 -7.3338317 30.735439 -490.91356 0 1485900 -490.91359 -490.91359 -1.8111647 -5.0897816 -4.2653119 3.9215994 -490.91359 0 1486000 -490.91359 -490.91359 -5.0190522 -1.990854 -4.8976304 -8.1686721 -490.91359 0 1486100 -490.91359 -490.91359 0.03156798 0.15995519 -0.018270634 -0.04698062 -490.91359 0 1486200 -490.91359 -490.91359 0.0024813072 -0.017591852 0.0049117773 0.020123996 -490.91359 0 1486300 -490.91359 -490.91359 0.0047946428 0.0019335906 0.0071648 0.0052855378 -490.91359 0 1486400 -490.91359 -490.91359 0.00015169883 0.00015908435 0.00014885989 0.00014715224 -490.91359 0 1486500 -490.91359 -490.91359 2.1501666e-09 -2.2936392e-10 1.0747931e-08 -4.0680675e-09 -490.91359 0 1486571 -490.91359 -490.91359 1.5779384e-09 1.1188902e-08 -3.0435813e-09 -3.411505e-09 -490.91359 0 Loop time of 31.4897 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.906780187 -490.913591857 -490.913591857 Force two-norm initial, final = 1.61603 1.07473e-11 Force max component initial, final = 1.44716 8.86168e-12 Final line search alpha, max atom move = 1 8.86168e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.966 | 27.966 | 27.966 | 0.0 | 88.81 Neigh | 1.4975 | 1.4975 | 1.4975 | 0.0 | 4.76 Comm | 0.62189 | 0.62189 | 0.62189 | 0.0 | 1.97 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0022779 | 0.0022779 | 0.0022779 | 0.0 | 0.01 Other | | 1.402 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486571 -491.08552 -491.08552 -366.31911 622.29422 44.841793 -1766.0933 -491.08552 0 1486600 -491.09119 -491.09119 -181.08362 -125.24352 -35.211696 -382.79564 -491.09119 0 1486700 -491.09206 -491.09206 -5.2445419 -7.2071873 2.4757172 -11.002156 -491.09206 0 1486800 -491.09209 -491.09209 -3.1301856 -5.3020881 -0.72285818 -3.3656106 -491.09209 0 1486900 -491.09209 -491.09209 -2.854258 -3.1282404 -3.2396372 -2.1948965 -491.09209 0 1487000 -491.09209 -491.09209 -0.0064669806 0.031932277 0.027680998 -0.079014217 -491.09209 0 1487100 -491.09209 -491.09209 -0.0011411706 0.037232271 0.014592859 -0.055248642 -491.09209 0 1487200 -491.09209 -491.09209 0.0012326755 0.00040814649 0.0032288326 6.104751e-05 -491.09209 0 1487300 -491.09209 -491.09209 2.5842959e-05 0.00024322848 0.00025523089 -0.0004209305 -491.09209 0 1487346 -491.09209 -491.09209 -3.4010089e-06 -2.9205869e-06 -3.1284066e-06 -4.1540333e-06 -491.09209 0 Loop time of 26.886 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 = energy tolerance Energy initial, next-to-last, final = -491.085523078 -491.092093973 -491.092093973 Force two-norm initial, final = 1.55458 7.29544e-09 Force max component initial, final = 1.39913 3.29154e-09 Final line search alpha, max atom move = 1 3.29154e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.87 | 23.87 | 23.87 | 0.0 | 88.78 Neigh | 1.2226 | 1.2226 | 1.2226 | 0.0 | 4.55 Comm | 0.47514 | 0.47514 | 0.47514 | 0.0 | 1.77 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0019624 | 0.0019624 | 0.0019624 | 0.0 | 0.01 Other | | 1.315 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487346 -491.2505 -491.2505 -333.37391 508.26898 95.1607 -1603.5514 -491.2505 0 1487400 -491.25571 -491.25571 32.531504 -7.8388483 127.22114 -21.787781 -491.25571 0 1487500 -491.25605 -491.25605 22.241305 11.03294 10.890912 44.800063 -491.25605 0 1487600 -491.25605 -491.25605 0.26650659 3.8009971 -1.3507865 -1.6506908 -491.25605 0 1487700 -491.25605 -491.25605 -0.24648807 -0.29170993 -0.23624453 -0.21150976 -491.25605 0 1487800 -491.25605 -491.25605 -0.0038019889 0.12106849 -0.15115789 0.018683435 -491.25605 0 1487876 -491.25605 -491.25605 -0.0013125277 -0.0017461185 -0.0017824746 -0.00040899014 -491.25605 0 Loop time of 18.6209 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.250499622 -491.256053535 -491.256053535 Force two-norm initial, final = 1.40051 2.02855e-06 Force max component initial, final = 1.27005 1.41152e-06 Final line search alpha, max atom move = 1 1.41152e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.397 | 16.397 | 16.397 | 0.0 | 88.06 Neigh | 1.0359 | 1.0359 | 1.0359 | 0.0 | 5.56 Comm | 0.39072 | 0.39072 | 0.39072 | 0.0 | 2.10 Output | 0.020599 | 0.020599 | 0.020599 | 0.0 | 0.11 Modify | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.12 Other | | 0.7547 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487876 -491.38932 -491.38932 -277.20934 340.88035 157.61052 -1330.1189 -491.38932 0 1487900 -491.39275 -491.39275 -4.9577115 -30.899995 -37.321795 53.348655 -491.39275 0 1488000 -491.39321 -491.39321 11.917662 -19.729877 31.932346 23.550517 -491.39321 0 1488100 -491.39322 -491.39322 -3.3973716 -2.9174054 -5.2890822 -1.9856273 -491.39322 0 1488200 -491.39322 -491.39322 0.33395017 -0.21957546 0.25827993 0.96314605 -491.39322 0 1488300 -491.39322 -491.39322 -0.0067704399 0.00052097199 -0.017163159 -0.0036691329 -491.39322 0 1488400 -491.39322 -491.39322 -0.0018955376 -0.001117891 -0.0010112174 -0.0035575045 -491.39322 0 1488500 -491.39322 -491.39322 0.00013662844 -0.00012436976 0.0003781941 0.00015606096 -491.39322 0 1488600 -491.39322 -491.39322 6.294964e-06 5.970919e-06 6.8364775e-06 6.0774957e-06 -491.39322 0 1488699 -491.39322 -491.39322 9.8753887e-09 1.8118283e-08 7.2870724e-09 4.2208108e-09 -491.39322 0 Loop time of 27.8245 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 = -491.38932193 -491.393217401 -491.393217401 Force two-norm initial, final = 1.15097 1.72758e-11 Force max component initial, final = 1.05326 1.43421e-11 Final line search alpha, max atom move = 1 1.43421e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.975 | 24.975 | 24.975 | 0.0 | 89.76 Neigh | 0.90315 | 0.90315 | 0.90315 | 0.0 | 3.25 Comm | 0.44996 | 0.44996 | 0.44996 | 0.0 | 1.62 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.0019445 | 0.0019445 | 0.0019445 | 0.0 | 0.01 Other | | 1.494 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9223 ave 9223 max 9223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70618 ave 70618 max 70618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70618 Ave neighs/atom = 608.776 Neighbor list builds = 71 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 : 1488699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488699 -491.49048 -491.49048 -202.45167 124.53719 225.89155 -957.78374 -491.49048 0 1488700 -491.49061 -491.49061 141.60234 133.68427 146.19514 144.92762 -491.49061 0 1488800 -491.49254 -491.49254 0.83243839 2.6644821 9.3128841 -9.4800511 -491.49254 0 1488900 -491.49254 -491.49254 -0.83619066 -4.1098314 -0.53241162 2.1336711 -491.49254 0 1489000 -491.49254 -491.49254 -0.14329567 -0.99386861 0.97670872 -0.41272713 -491.49254 0 1489100 -491.49254 -491.49254 -0.012239216 -0.040011742 -0.017339958 0.020634052 -491.49254 0 1489185 -491.49254 -491.49254 0.00047358642 -0.00038764518 0.00090896846 0.00089943598 -491.49254 0 Loop time of 16.5684 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.490478326 -491.492539626 -491.492539626 Force two-norm initial, final = 0.82719 3.11649e-06 Force max component initial, final = 0.758295 7.19524e-07 Final line search alpha, max atom move = 1 7.19524e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.758 | 14.758 | 14.758 | 0.0 | 89.08 Neigh | 0.56738 | 0.56738 | 0.56738 | 0.0 | 3.42 Comm | 0.42461 | 0.42461 | 0.42461 | 0.0 | 2.56 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.01 Other | | 0.8167 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 1489185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489185 -491.5457 -491.5457 -114.0699 -115.28708 297.06756 -523.9902 -491.5457 0 1489200 -491.5462 -491.5462 16.704283 150.13199 -53.281334 -46.737805 -491.5462 0 1489300 -491.54634 -491.54634 -4.9581478 -9.4149073 -9.3788439 3.9193077 -491.54634 0 1489400 -491.54634 -491.54634 -0.6420332 -1.0325458 4.0631551 -4.9567089 -491.54634 0 1489500 -491.54634 -491.54634 -1.0705657 0.59612099 -0.39986466 -3.4079535 -491.54634 0 1489600 -491.54634 -491.54634 0.0900048 0.026836738 -0.07293895 0.31611661 -491.54634 0 1489700 -491.54634 -491.54634 0.00070752588 -0.021435441 0.045586602 -0.022028583 -491.54634 0 1489800 -491.54634 -491.54634 0.00046137169 -0.0016170632 0.0011155721 0.0018856062 -491.54634 0 1489900 -491.54634 -491.54634 0.0001653556 0.00016130415 0.00017364548 0.00016111716 -491.54634 0 1490000 -491.54634 -491.54634 9.0570735e-08 -2.3814718e-08 1.1113219e-07 1.8439473e-07 -491.54634 0 1490005 -491.54634 -491.54634 -2.0619686e-08 -1.6654889e-08 2.3425122e-08 -6.862929e-08 -491.54634 0 Loop time of 27.6523 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 = -491.545699308 -491.546344724 -491.546344724 Force two-norm initial, final = 0.506495 6.35053e-11 Force max component initial, final = 0.414802 5.43323e-11 Final line search alpha, max atom move = 1 5.43323e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.283 | 25.283 | 25.283 | 0.0 | 91.43 Neigh | 0.6325 | 0.6325 | 0.6325 | 0.0 | 2.29 Comm | 0.62306 | 0.62306 | 0.62306 | 0.0 | 2.25 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 0.01 Other | | 1.112 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 1490005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490005 -491.55206 -491.55206 -10.296106 -349.88973 364.2302 -45.228785 -491.55206 0 1490100 -491.55214 -491.55214 -1.0716112 -0.94209452 -2.8016235 0.5288844 -491.55214 0 1490200 -491.55214 -491.55214 1.2025866 2.2011643 -0.39173172 1.7983272 -491.55214 0 1490300 -491.55214 -491.55214 0.0083965322 -0.0050146942 -0.006577423 0.036781714 -491.55214 0 1490400 -491.55214 -491.55214 -0.0017840321 -0.0019956147 -0.00014822177 -0.00320826 -491.55214 0 1490500 -491.55214 -491.55214 -2.0530201e-07 -5.7452009e-07 3.6518162e-09 -4.503777e-08 -491.55214 0 1490600 -491.55214 -491.55214 6.3821075e-09 3.7316505e-09 6.9800609e-09 8.4346111e-09 -491.55214 0 1490691 -491.55214 -491.55214 -2.62986e-09 -6.5030392e-10 6.2100645e-10 -7.8602825e-09 -491.55214 0 Loop time of 22.6699 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.552055183 -491.552138726 -491.552138726 Force two-norm initial, final = 0.403191 6.89022e-12 Force max component initial, final = 0.288313 6.22198e-12 Final line search alpha, max atom move = 1 6.22198e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.049 | 21.049 | 21.049 | 0.0 | 92.85 Neigh | 0.12459 | 0.12459 | 0.12459 | 0.0 | 0.55 Comm | 0.46521 | 0.46521 | 0.46521 | 0.0 | 2.05 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.01 Other | | 1.03 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 1490691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490691 -491.51274 -491.51274 75.895249 -568.72997 413.19031 383.2254 -491.51274 0 1490700 -491.5131 -491.5131 25.02938 40.173694 18.576285 16.338162 -491.5131 0 1490800 -491.51319 -491.51319 -2.6829837 -5.4106151 -0.6243428 -2.0139931 -491.51319 0 1490900 -491.51319 -491.51319 -0.48465279 -0.5516804 -0.39873558 -0.50354239 -491.51319 0 1491000 -491.51319 -491.51319 -0.033468128 0.21379742 -0.17826982 -0.13593198 -491.51319 0 1491100 -491.51319 -491.51319 0.0001371482 -0.0047345623 -0.0053030796 0.010449086 -491.51319 0 1491128 -491.51319 -491.51319 -6.3649576e-08 3.4300212e-05 -3.3638743e-05 -8.5241819e-07 -491.51319 0 Loop time of 14.6781 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.512744474 -491.513188959 -491.513188959 Force two-norm initial, final = 0.643322 4.87295e-08 Force max component initial, final = 0.450186 2.71585e-08 Final line search alpha, max atom move = 1 2.71585e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.322 | 13.322 | 13.322 | 0.0 | 90.76 Neigh | 0.32086 | 0.32086 | 0.32086 | 0.0 | 2.19 Comm | 0.23323 | 0.23323 | 0.23323 | 0.0 | 1.59 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.01 Other | | 0.8011 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 1491128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491128 -491.43636 -491.43636 156.99052 -729.12634 442.94361 757.15431 -491.43636 0 1491200 -491.43771 -491.43771 -1.1950302 -15.312866 8.3094509 3.4183246 -491.43771 0 1491300 -491.43772 -491.43772 0.93420902 1.0775295 3.474469 -1.7493715 -491.43772 0 1491400 -491.43772 -491.43772 1.3373015 3.017478 0.4776345 0.51679197 -491.43772 0 1491500 -491.43772 -491.43772 0.0022997239 0.0037814304 0.017524428 -0.014406687 -491.43772 0 1491600 -491.43772 -491.43772 -0.00014865774 0.00064139524 -0.001017109 -7.0259444e-05 -491.43772 0 1491642 -491.43772 -491.43772 0.00027678575 0.00030883078 0.00025785875 0.00026366772 -491.43772 0 Loop time of 17.3437 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.436358023 -491.43772369 -491.43772369 Force two-norm initial, final = 0.926303 3.821e-07 Force max component initial, final = 0.599363 2.44566e-07 Final line search alpha, max atom move = 1 2.44566e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.829 | 15.829 | 15.829 | 0.0 | 91.26 Neigh | 0.30046 | 0.30046 | 0.30046 | 0.0 | 1.73 Comm | 0.36879 | 0.36879 | 0.36879 | 0.0 | 2.13 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.01 Other | | 0.8443 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 1491642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491642 -491.33455 -491.33455 210.63335 -833.21518 446.62043 1018.4948 -491.33455 0 1491700 -491.33683 -491.33683 -13.159856 21.629686 17.194497 -78.30375 -491.33683 0 1491800 -491.33687 -491.33687 -0.7683683 0.2372092 0.11872362 -2.6610377 -491.33687 0 1491900 -491.33687 -491.33687 -0.40690669 -2.7364248 1.7370641 -0.22135932 -491.33687 0 1492000 -491.33687 -491.33687 -0.020944047 -0.01134438 -0.013438229 -0.038049534 -491.33687 0 1492100 -491.33687 -491.33687 7.2866787e-05 -0.00069633363 9.6797805e-05 0.00081813619 -491.33687 0 1492200 -491.33687 -491.33687 3.7047258e-06 2.3017054e-06 4.0729453e-06 4.7395267e-06 -491.33687 0 Loop time of 19.1902 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 = -491.334552083 -491.33687414 -491.33687414 Force two-norm initial, final = 1.13412 8.60844e-09 Force max component initial, final = 0.806313 3.75166e-09 Final line search alpha, max atom move = 1 3.75166e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.98 | 16.98 | 16.98 | 0.0 | 88.48 Neigh | 0.81051 | 0.81051 | 0.81051 | 0.0 | 4.22 Comm | 0.31673 | 0.31673 | 0.31673 | 0.0 | 1.65 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.01 Other | | 1.081 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492200 -491.42654 -491.42654 -190.60968 12.982474 302.82987 -887.64138 -491.42654 0 1492300 -491.42825 -491.42825 3.6550725 7.3999507 0.97802149 2.5872453 -491.42825 0 1492400 -491.42826 -491.42826 0.70105087 3.4426317 0.78796038 -2.1274395 -491.42826 0 1492500 -491.42826 -491.42826 -0.019703837 -0.76601333 0.4132062 0.29369562 -491.42826 0 1492600 -491.42826 -491.42826 0.022222521 0.067711585 0.078219358 -0.07926338 -491.42826 0 1492700 -491.42826 -491.42826 -0.00014272345 -0.00013588268 -0.00032055169 2.8264008e-05 -491.42826 0 1492800 -491.42826 -491.42826 -6.5495555e-07 -5.809684e-07 -6.5310144e-07 -7.3079682e-07 -491.42826 0 1492853 -491.42826 -491.42826 -1.6014495e-08 1.730063e-08 -1.1162827e-07 4.6284152e-08 -491.42826 0 Loop time of 22.4283 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.426537058 -491.428258336 -491.428258336 Force two-norm initial, final = 0.779783 1.13237e-10 Force max component initial, final = 0.702808 8.83633e-11 Final line search alpha, max atom move = 1 8.83633e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.951 | 19.951 | 19.951 | 0.0 | 88.95 Neigh | 0.76752 | 0.76752 | 0.76752 | 0.0 | 3.42 Comm | 0.62492 | 0.62492 | 0.62492 | 0.0 | 2.79 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0015082 | 0.0015082 | 0.0015082 | 0.0 | 0.01 Other | | 1.083 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492853 -491.3231 -491.3231 214.3236 -890.59986 501.5343 1032.0364 -491.3231 0 1492900 -491.32541 -491.32541 1.7632866 -24.941123 45.745355 -15.514372 -491.32541 0 1493000 -491.32549 -491.32549 -1.6243211 1.9460703 -3.2177008 -3.6013329 -491.32549 0 1493100 -491.32549 -491.32549 0.60622097 0.0048895145 0.94137933 0.87239405 -491.32549 0 1493200 -491.32549 -491.32549 0.0024466511 0.017123895 -0.0079495723 -0.0018343694 -491.32549 0 1493300 -491.32549 -491.32549 3.2379423e-06 3.2892881e-06 3.4903043e-06 2.9342346e-06 -491.32549 0 1493392 -491.32549 -491.32549 1.1070105e-08 1.4413686e-08 1.028418e-09 1.7768211e-08 -491.32549 0 Loop time of 18.5094 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.323097638 -491.32549002 -491.32549002 Force two-norm initial, final = 1.18348 2.15892e-11 Force max component initial, final = 0.817041 1.40649e-11 Final line search alpha, max atom move = 1 1.40649e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.695 | 16.695 | 16.695 | 0.0 | 90.20 Neigh | 0.55131 | 0.55131 | 0.55131 | 0.0 | 2.98 Comm | 0.52866 | 0.52866 | 0.52866 | 0.0 | 2.86 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.01 Other | | 0.7332 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493392 -491.21526 -491.21526 230.67817 -862.52389 458.90601 1095.6524 -491.21526 0 1493400 -491.21726 -491.21726 6.6797505 -142.15341 138.58672 23.60594 -491.21726 0 1493500 -491.21783 -491.21783 9.6462202 12.226113 9.4437577 7.2687897 -491.21783 0 1493600 -491.21784 -491.21784 0.22857528 3.5444089 -2.4563994 -0.40228365 -491.21784 0 1493700 -491.21784 -491.21784 0.14622163 0.83153116 -1.1285909 0.73572467 -491.21784 0 1493800 -491.21784 -491.21784 0.070434154 0.096500449 0.13576315 -0.020961134 -491.21784 0 1493900 -491.21784 -491.21784 -1.5349383e-05 3.637375e-05 1.3226928e-06 -8.3744591e-05 -491.21784 0 1493996 -491.21784 -491.21784 -3.4813753e-07 -7.9370391e-07 1.8130185e-06 -2.0637272e-06 -491.21784 0 Loop time of 20.7531 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.215258575 -491.217837584 -491.217837584 Force two-norm initial, final = 1.19882 9.32477e-09 Force max component initial, final = 0.867515 2.47551e-09 Final line search alpha, max atom move = 1 2.47551e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.817 | 18.817 | 18.817 | 0.0 | 90.67 Neigh | 0.60289 | 0.60289 | 0.60289 | 0.0 | 2.91 Comm | 0.38535 | 0.38535 | 0.38535 | 0.0 | 1.86 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.01 Other | | 0.9466 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493996 -491.11296 -491.11296 223.11077 -782.44823 399.69199 1052.0885 -491.11296 0 1494000 -491.11445 -491.11445 142.62862 98.661475 -274.87128 604.09564 -491.11445 0 1494100 -491.11527 -491.11527 1.9656518 4.2169632 11.500984 -9.820992 -491.11527 0 1494200 -491.11527 -491.11527 1.7352377 0.314019 2.5839901 2.307704 -491.11527 0 1494300 -491.11527 -491.11527 -0.29567282 0.18711009 -0.91764596 -0.15648258 -491.11527 0 1494400 -491.11527 -491.11527 0.0098813016 0.013969971 0.012678119 0.0029958146 -491.11527 0 1494500 -491.11527 -491.11527 0.00085031597 0.0021824239 0.001586317 -0.001217793 -491.11527 0 1494600 -491.11527 -491.11527 8.5193617e-06 1.9624972e-05 9.6785618e-07 4.9652572e-06 -491.11527 0 1494700 -491.11527 -491.11527 2.4541677e-08 -2.0331173e-09 -3.527963e-09 7.9186113e-08 -491.11527 0 1494800 -491.11527 -491.11527 4.6353112e-10 2.4456058e-08 -1.3838542e-08 -9.2269221e-09 -491.11527 0 1494829 -491.11527 -491.11527 8.9176486e-09 1.0045143e-08 1.1262425e-08 5.445378e-09 -491.11527 0 Loop time of 28.3924 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.112958283 -491.115272987 -491.115272987 Force two-norm initial, final = 1.12092 1.5652e-11 Force max component initial, final = 0.833137 8.91842e-12 Final line search alpha, max atom move = 1 8.91842e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.833 | 25.833 | 25.833 | 0.0 | 90.98 Neigh | 0.60429 | 0.60429 | 0.60429 | 0.0 | 2.13 Comm | 0.49614 | 0.49614 | 0.49614 | 0.0 | 1.75 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.0020092 | 0.0020092 | 0.0020092 | 0.0 | 0.01 Other | | 1.457 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494829 -491.02405 -491.02405 194.55992 -661.56066 322.94772 922.2927 -491.02405 0 1494900 -491.02579 -491.02579 -8.2656266 -7.8574306 -15.449539 -1.48991 -491.02579 0 1495000 -491.0258 -491.0258 -0.11309213 0.66419529 -6.5091042 5.5056326 -491.0258 0 1495100 -491.0258 -491.0258 -0.54277909 0.2893137 -1.2390011 -0.67864992 -491.0258 0 1495200 -491.0258 -491.0258 -0.016766551 -0.023130761 0.0094593072 -0.036628198 -491.0258 0 1495300 -491.0258 -491.0258 -0.0020600142 -0.001539237 -0.0020604745 -0.0025803311 -491.0258 0 1495400 -491.0258 -491.0258 4.3512148e-05 9.3319209e-05 6.3250974e-05 -2.6033739e-05 -491.0258 0 1495431 -491.0258 -491.0258 4.590787e-07 9.7308272e-06 5.5317422e-06 -1.3885333e-05 -491.0258 0 Loop time of 20.523 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 = -491.02405395 -491.025801818 -491.025801818 Force two-norm initial, final = 0.965908 1.87794e-08 Force max component initial, final = 0.730453 1.09961e-08 Final line search alpha, max atom move = 1 1.09961e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.617 | 18.617 | 18.617 | 0.0 | 90.71 Neigh | 0.51665 | 0.51665 | 0.51665 | 0.0 | 2.52 Comm | 0.52271 | 0.52271 | 0.52271 | 0.0 | 2.55 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.01 Other | | 0.8654 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 1495431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495431 -490.95432 -490.95432 151.98787 -511.54229 243.66479 723.84111 -490.95432 0 1495500 -490.95538 -490.95538 4.5004882 3.458731 0.6744308 9.3683027 -490.95538 0 1495600 -490.95539 -490.95539 -0.069620366 -1.301368 0.28156456 0.81094231 -490.95539 0 1495700 -490.95539 -490.95539 -0.26195918 -0.12120088 -0.5547502 -0.10992645 -490.95539 0 1495800 -490.95539 -490.95539 -0.0080076051 -0.043279863 0.01839701 0.00086003779 -490.95539 0 1495885 -490.95539 -490.95539 0.0020271806 0.028407401 -0.01498413 -0.0073417296 -490.95539 0 Loop time of 15.5997 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 = -490.954316974 -490.955392049 -490.955392049 Force two-norm initial, final = 0.752939 2.66582e-05 Force max component initial, final = 0.57335 2.25072e-05 Final line search alpha, max atom move = 1 2.25072e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.134 | 14.134 | 14.134 | 0.0 | 90.61 Neigh | 0.41021 | 0.41021 | 0.41021 | 0.0 | 2.63 Comm | 0.32748 | 0.32748 | 0.32748 | 0.0 | 2.10 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.14 Other | | 0.7061 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 1495885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495885 -490.90768 -490.90768 102.16472 -337.39089 157.55545 486.32961 -490.90768 0 1495900 -490.90808 -490.90808 -65.707911 -23.617921 -144.19581 -29.309998 -490.90808 0 1496000 -490.90816 -490.90816 -1.2532076 -0.086705334 0.43834078 -4.1112582 -490.90816 0 1496100 -490.90817 -490.90817 -0.15834551 -2.2817949 0.98980404 0.81695431 -490.90817 0 1496200 -490.90817 -490.90817 -0.0040545821 -0.13978793 0.24121509 -0.11359091 -490.90817 0 1496300 -490.90817 -490.90817 0.0019322524 -0.0022297551 -0.00020158926 0.0082281015 -490.90817 0 1496400 -490.90817 -490.90817 8.4565234e-05 0.00032802852 -0.0014399047 0.0013655718 -490.90817 0 1496466 -490.90817 -490.90817 4.6520137e-05 9.8700243e-05 6.8204617e-05 -2.7344449e-05 -490.90817 0 Loop time of 20.011 on 1 procs for 581 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 = -490.90767835 -490.908165522 -490.908165522 Force two-norm initial, final = 0.502074 9.9891e-08 Force max component initial, final = 0.385256 7.82008e-08 Final line search alpha, max atom move = 1 7.82008e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.065 | 18.065 | 18.065 | 0.0 | 90.27 Neigh | 0.50015 | 0.50015 | 0.50015 | 0.0 | 2.50 Comm | 0.42239 | 0.42239 | 0.42239 | 0.0 | 2.11 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.01 Other | | 1.022 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496466 -490.88653 -490.88653 47.386361 -149.36099 70.131418 221.38866 -490.88653 0 1496500 -490.88663 -490.88663 -6.8629591 -2.6613053 -29.652006 11.724434 -490.88663 0 1496600 -490.88664 -490.88664 0.38499236 -0.25402756 2.4279315 -1.0189269 -490.88664 0 1496700 -490.88664 -490.88664 0.014854008 0.39693175 0.46419586 -0.81656559 -490.88664 0 1496800 -490.88664 -490.88664 -0.00026537093 0.001061736 -0.00038028313 -0.0014775656 -490.88664 0 1496900 -490.88664 -490.88664 -3.1297285e-06 -3.0754729e-06 -2.7086508e-06 -3.6050616e-06 -490.88664 0 1497000 -490.88664 -490.88664 1.7256928e-08 -6.8536048e-09 2.6401019e-08 3.222337e-08 -490.88664 0 1497059 -490.88664 -490.88664 1.0352939e-09 -5.2516909e-10 6.812763e-09 -3.1817123e-09 -490.88664 0 Loop time of 21.0817 on 1 procs for 593 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.886525896 -490.88663591 -490.88663591 Force two-norm initial, final = 0.227165 6.97393e-12 Force max component initial, final = 0.175389 5.39725e-12 Final line search alpha, max atom move = 1 5.39725e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.359 | 19.359 | 19.359 | 0.0 | 91.83 Neigh | 0.27938 | 0.27938 | 0.27938 | 0.0 | 1.33 Comm | 0.4017 | 0.4017 | 0.4017 | 0.0 | 1.91 Output | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.00 Modify | 0.0227 | 0.0227 | 0.0227 | 0.0 | 0.11 Other | | 1.018 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497059 -490.89189 -490.89189 -10.488561 39.411752 -17.76508 -53.112355 -490.89189 0 1497100 -490.8919 -490.8919 -13.860596 -13.038261 -11.909854 -16.633674 -490.8919 0 1497200 -490.8919 -490.8919 0.56880751 -1.9324629 0.09297211 3.5459133 -490.8919 0 1497300 -490.8919 -490.8919 -0.13789369 1.2613377 1.1754529 -2.8504717 -490.8919 0 1497400 -490.8919 -490.8919 -0.64564929 -0.51256465 -1.1128218 -0.31156142 -490.8919 0 1497500 -490.8919 -490.8919 -0.0035207264 -0.0055145006 -0.0050590364 1.1357838e-05 -490.8919 0 1497600 -490.8919 -490.8919 1.262902e-05 -2.7934825e-06 2.1592277e-05 1.9088264e-05 -490.8919 0 1497700 -490.8919 -490.8919 -1.3928554e-07 7.6339025e-07 -1.4405813e-06 2.5933439e-07 -490.8919 0 1497800 -490.8919 -490.8919 -2.0635407e-08 -1.9258428e-09 -2.1742389e-08 -3.823799e-08 -490.8919 0 1497802 -490.8919 -490.8919 2.5204766e-08 1.1972806e-08 -7.1144729e-08 1.3478622e-07 -490.8919 0 Loop time of 26.2545 on 1 procs for 743 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.891885587 -490.89190313 -490.89190313 Force two-norm initial, final = 0.0596147 1.21731e-10 Force max component initial, final = 0.0420781 1.06785e-10 Final line search alpha, max atom move = 1 1.06785e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.557 | 24.557 | 24.557 | 0.0 | 93.54 Neigh | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.47 Comm | 0.28988 | 0.28988 | 0.28988 | 0.0 | 1.10 Output | 0.021471 | 0.021471 | 0.021471 | 0.0 | 0.08 Modify | 0.018579 | 0.018579 | 0.018579 | 0.0 | 0.07 Other | | 1.245 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497802 -490.9235 -490.9235 -64.878729 227.03526 -102.99585 -318.6756 -490.9235 0 1497900 -490.92372 -490.92372 -1.5835114 -4.9212928 -3.9697735 4.1405321 -490.92372 0 1498000 -490.92372 -490.92372 0.072745676 1.8362527 -2.1069633 0.48894757 -490.92372 0 1498100 -490.92372 -490.92372 0.31127221 0.3859131 0.66481454 -0.116911 -490.92372 0 1498200 -490.92372 -490.92372 0.053307528 0.099210265 0.008855724 0.051856594 -490.92372 0 1498300 -490.92372 -490.92372 8.0387119e-05 3.8525372e-05 -7.1845865e-05 0.00027448185 -490.92372 0 1498400 -490.92372 -490.92372 6.2621173e-08 1.6425927e-07 1.2993722e-08 1.0610532e-08 -490.92372 0 1498430 -490.92372 -490.92372 -9.3718635e-08 -1.4727749e-07 -3.2869218e-09 -1.3059149e-07 -490.92372 0 Loop time of 22.3884 on 1 procs for 628 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.923499304 -490.923722047 -490.923722047 Force two-norm initial, final = 0.332097 1.9037e-10 Force max component initial, final = 0.252468 1.16666e-10 Final line search alpha, max atom move = 1 1.16666e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.597 | 20.597 | 20.597 | 0.0 | 92.00 Neigh | 0.25719 | 0.25719 | 0.25719 | 0.0 | 1.15 Comm | 0.46727 | 0.46727 | 0.46727 | 0.0 | 2.09 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.01 Other | | 1.065 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 29 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498430 -490.97975 -490.97975 -116.83939 404.92824 -187.47817 -567.96824 -490.97975 0 1498500 -490.98041 -490.98041 31.820796 49.069115 -14.918531 61.311803 -490.98041 0 1498600 -490.98043 -490.98043 -3.2482899 -7.1058344 -0.66985972 -1.9691755 -490.98043 0 1498700 -490.98043 -490.98043 -0.5131252 -0.80597348 -0.94060208 0.20719997 -490.98043 0 1498800 -490.98043 -490.98043 -0.33585058 -0.32864372 -0.46424812 -0.2146599 -490.98043 0 1498900 -490.98043 -490.98043 0.00049074835 0.00043542306 0.00057483376 0.00046198823 -490.98043 0 1498937 -490.98043 -490.98043 1.871409e-05 -0.00010243914 -3.5583362e-05 0.00019416477 -490.98043 0 Loop time of 18.8616 on 1 procs for 507 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.97974665 -490.980432101 -490.980432101 Force two-norm initial, final = 0.591799 1.89539e-07 Force max component initial, final = 0.449949 1.53828e-07 Final line search alpha, max atom move = 1 1.53828e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.961 | 16.961 | 16.961 | 0.0 | 89.93 Neigh | 0.75886 | 0.75886 | 0.75886 | 0.0 | 4.02 Comm | 0.3021 | 0.3021 | 0.3021 | 0.0 | 1.60 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.01 Other | | 0.8377 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498937 -491.05761 -491.05761 -161.41898 560.60306 -262.75978 -782.10023 -491.05761 0 1499000 -491.05888 -491.05888 8.7613152 3.1148836 11.622476 11.546586 -491.05888 0 1499100 -491.05891 -491.05891 -3.2361421 -9.0183375 0.27909598 -0.96918472 -491.05891 0 1499200 -491.05892 -491.05892 -0.64723115 -1.3361309 -0.038180689 -0.56738188 -491.05892 0 1499300 -491.05892 -491.05892 -0.13670737 -0.31011394 -0.43254176 0.33253359 -491.05892 0 1499400 -491.05892 -491.05892 0.0012259608 0.0013832603 -2.4692346e-05 0.0023193144 -491.05892 0 1499453 -491.05892 -491.05892 -0.004066217 -0.0017341584 -0.0056680596 -0.0047964331 -491.05892 0 Loop time of 18.9245 on 1 procs for 516 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.057611102 -491.058915115 -491.058915115 Force two-norm initial, final = 0.816801 6.28621e-06 Force max component initial, final = 0.619538 4.48992e-06 Final line search alpha, max atom move = 1 4.48992e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.935 | 16.935 | 16.935 | 0.0 | 89.49 Neigh | 0.70006 | 0.70006 | 0.70006 | 0.0 | 3.70 Comm | 0.40743 | 0.40743 | 0.40743 | 0.0 | 2.15 Output | 0.020665 | 0.020665 | 0.020665 | 0.0 | 0.11 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.01 Other | | 0.8602 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 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 : 1499453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499453 -491.1524 -491.1524 -197.03072 695.42395 -339.07476 -947.44137 -491.1524 0 1499500 -491.15424 -491.15424 12.739683 1.6930165 18.840093 17.685939 -491.15424 0 1499600 -491.15433 -491.15433 -3.3998716 -1.6308194 -10.620748 2.0519521 -491.15433 0 1499700 -491.15433 -491.15433 2.899921 0.68889943 5.4052437 2.6056197 -491.15433 0 1499800 -491.15433 -491.15433 -0.53499489 1.2238405 -2.3629435 -0.46588168 -491.15433 0 1499900 -491.15433 -491.15433 -0.34932748 -0.73967426 -0.2166472 -0.091660974 -491.15433 0 1500000 -491.15433 -491.15433 -0.079668028 -0.049574368 -0.12569353 -0.063736187 -491.15433 0 1500100 -491.15433 -491.15433 -0.0058422522 0.019255821 0.0039340434 -0.040716621 -491.15433 0 1500200 -491.15433 -491.15433 -0.0012308833 -0.011482126 -0.020130109 0.027919585 -491.15433 0 1500300 -491.15433 -491.15433 -1.0584502e-07 5.932337e-07 4.7100342e-07 -1.3817722e-06 -491.15433 0 1500350 -491.15433 -491.15433 -1.6282378e-07 -2.3112975e-07 -2.2049643e-08 -2.3529193e-07 -491.15433 0 Loop time of 32.354 on 1 procs for 897 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.152397672 -491.154330802 -491.154330802 Force two-norm initial, final = 1.00059 2.67302e-10 Force max component initial, final = 0.750433 1.86386e-10 Final line search alpha, max atom move = 1 1.86386e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.388 | 29.388 | 29.388 | 0.0 | 90.83 Neigh | 0.75339 | 0.75339 | 0.75339 | 0.0 | 2.33 Comm | 0.54708 | 0.54708 | 0.54708 | 0.0 | 1.69 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.0022259 | 0.0022259 | 0.0022259 | 0.0 | 0.01 Other | | 1.662 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500350 -491.25752 -491.25752 -218.01308 785.78275 -403.70223 -1036.1198 -491.25752 0 1500400 -491.25982 -491.25982 11.639032 42.588913 0.099717647 -7.7715333 -491.25982 0 1500500 -491.2599 -491.2599 0.75000672 1.3780149 4.2519103 -3.3799051 -491.2599 0 1500600 -491.25991 -491.25991 0.16652887 0.91269722 -5.1542156 4.7411049 -491.25991 0 1500700 -491.25991 -491.25991 0.081560787 0.24596553 -0.3100094 0.30872624 -491.25991 0 1500800 -491.25991 -491.25991 0.0059654548 0.0027421298 0.0034556368 0.011698598 -491.25991 0 1500900 -491.25991 -491.25991 5.3136837e-05 7.3034758e-05 7.7833577e-05 8.5421773e-06 -491.25991 0 1501000 -491.25991 -491.25991 1.330386e-06 9.1994456e-07 8.7794273e-07 2.1932706e-06 -491.25991 0 1501100 -491.25991 -491.25991 -3.3256145e-09 -1.7936028e-08 1.1606836e-08 -3.6476514e-09 -491.25991 0 1501200 -491.25991 -491.25991 -2.3231223e-08 -1.1569223e-08 -1.3259337e-08 -4.486511e-08 -491.25991 0 1501205 -491.25991 -491.25991 -5.6653982e-09 -1.3155302e-08 9.1160134e-09 -1.2956906e-08 -491.25991 0 Loop time of 31.0888 on 1 procs for 855 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.257523224 -491.259905557 -491.259905557 Force two-norm initial, final = 1.11298 1.70704e-11 Force max component initial, final = 0.820568 1.0414e-11 Final line search alpha, max atom move = 1 1.0414e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.122 | 28.122 | 28.122 | 0.0 | 90.46 Neigh | 0.86997 | 0.86997 | 0.86997 | 0.0 | 2.80 Comm | 0.52445 | 0.52445 | 0.52445 | 0.0 | 1.69 Output | 0.020915 | 0.020915 | 0.020915 | 0.0 | 0.07 Modify | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.07 Other | | 1.529 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501205 -491.36436 -491.36436 -219.25012 840.12214 -457.08285 -1040.7897 -491.36436 0 1501300 -491.36682 -491.36682 6.7335468 -5.1856249 10.34747 15.038795 -491.36682 0 1501400 -491.36684 -491.36684 0.93050392 5.3329474 -1.8026181 -0.73881757 -491.36684 0 1501500 -491.36684 -491.36684 -0.0463361 -1.7073638 0.51069756 1.0576579 -491.36684 0 1501600 -491.36684 -491.36684 0.074371145 0.1621377 -0.21481479 0.27579053 -491.36684 0 1501700 -491.36684 -491.36684 -0.0068663617 -0.0051080099 -0.011442819 -0.0040482565 -491.36684 0 1501800 -491.36684 -491.36684 -0.0021801336 -0.0024170625 -0.0018135084 -0.00230983 -491.36684 0 1501853 -491.36684 -491.36684 -4.2221763e-05 -6.8843853e-06 -2.8741908e-05 -9.1038995e-05 -491.36684 0 Loop time of 23.6792 on 1 procs for 648 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.364360146 -491.366838122 -491.366838122 Force two-norm initial, final = 1.15344 1.20628e-07 Force max component initial, final = 0.824152 7.20988e-08 Final line search alpha, max atom move = 1 7.20988e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.663 | 21.663 | 21.663 | 0.0 | 91.49 Neigh | 0.56581 | 0.56581 | 0.56581 | 0.0 | 2.39 Comm | 0.48617 | 0.48617 | 0.48617 | 0.0 | 2.05 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0016425 | 0.0016425 | 0.0016425 | 0.0 | 0.01 Other | | 0.9619 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501853 -491.46235 -491.46235 -196.53032 849.51763 -493.89274 -945.21586 -491.46235 0 1501900 -491.46434 -491.46434 -49.405937 -90.740504 -89.072161 31.594856 -491.46434 0 1502000 -491.46447 -491.46447 5.4808927 1.2648017 9.3936447 5.7842316 -491.46447 0 1502100 -491.46447 -491.46447 -0.1964289 -0.25771954 0.030887408 -0.36245458 -491.46447 0 1502200 -491.46447 -491.46447 0.056381467 0.0082438536 0.063289104 0.097611444 -491.46447 0 1502300 -491.46447 -491.46447 0.00092292269 -0.0065873406 -0.014599455 0.023955564 -491.46447 0 1502400 -491.46447 -491.46447 -7.392172e-06 4.381717e-05 -8.3541024e-05 1.7547338e-05 -491.46447 0 1502500 -491.46447 -491.46447 -3.3974109e-05 -4.0690167e-05 -2.5926112e-05 -3.5306049e-05 -491.46447 0 1502600 -491.46447 -491.46447 5.4575658e-08 1.560647e-07 3.7160684e-09 3.9462091e-09 -491.46447 0 1502700 -491.46447 -491.46447 5.5460881e-09 -4.3787563e-09 1.8388035e-08 2.6289859e-09 -491.46447 0 1502745 -491.46447 -491.46447 2.0966447e-10 2.6132224e-09 -9.7698738e-10 -1.0072416e-09 -491.46447 0 Loop time of 32.2245 on 1 procs for 892 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.462345071 -491.464466151 -491.464466151 Force two-norm initial, final = 1.10917 3.6166e-12 Force max component initial, final = 0.748369 2.06804e-12 Final line search alpha, max atom move = 1 2.06804e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.44 | 29.44 | 29.44 | 0.0 | 91.36 Neigh | 0.84245 | 0.84245 | 0.84245 | 0.0 | 2.61 Comm | 0.5875 | 0.5875 | 0.5875 | 0.0 | 1.82 Output | 0.020889 | 0.020889 | 0.020889 | 0.0 | 0.06 Modify | 0.02268 | 0.02268 | 0.02268 | 0.0 | 0.07 Other | | 1.311 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502745 -491.53954 -491.53954 -154.99887 787.0099 -508.12494 -743.88155 -491.53954 0 1502800 -491.54087 -491.54087 -2.2043227 4.168032 -8.5508929 -2.2301074 -491.54087 0 1502900 -491.54092 -491.54092 -1.0518856 -2.6233555 -3.2986036 2.7663021 -491.54092 0 1503000 -491.54092 -491.54092 -0.84737605 -2.03234 -2.951441 2.4416528 -491.54092 0 1503100 -491.54092 -491.54092 0.63009724 0.69880482 0.46952658 0.7219603 -491.54092 0 1503200 -491.54092 -491.54092 0.088173425 0.17603262 0.19421999 -0.10573234 -491.54092 0 1503300 -491.54092 -491.54092 -0.006947248 -0.030532053 -0.013598554 0.023288863 -491.54092 0 1503329 -491.54092 -491.54092 0.00047968756 -0.00087406934 -0.0037186128 0.0060317448 -491.54092 0 Loop time of 21.6336 on 1 procs for 584 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.539538425 -491.540922131 -491.540922131 Force two-norm initial, final = 0.968156 6.2815e-06 Force max component initial, final = 0.623036 4.77553e-06 Final line search alpha, max atom move = 1 4.77553e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.189 | 19.189 | 19.189 | 0.0 | 88.70 Neigh | 0.82716 | 0.82716 | 0.82716 | 0.0 | 3.82 Comm | 0.39478 | 0.39478 | 0.39478 | 0.0 | 1.82 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.01 Other | | 1.22 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503329 -491.58401 -491.58401 -88.747284 666.25639 -506.99097 -425.50727 -491.58401 0 1503400 -491.58455 -491.58455 1.4040647 4.8233202 1.2909469 -1.9020732 -491.58455 0 1503500 -491.58456 -491.58456 -0.42789497 -0.9318598 -0.57259402 0.22076891 -491.58456 0 1503600 -491.58456 -491.58456 0.1279634 0.3132631 1.1402224 -1.0695952 -491.58456 0 1503700 -491.58456 -491.58456 -1.1395147 -2.1018347 -2.4041788 1.0874694 -491.58456 0 1503800 -491.58456 -491.58456 -0.10835245 -0.3413871 0.025883847 -0.0095541014 -491.58456 0 1503900 -491.58456 -491.58456 -0.012718386 -0.022934323 0.0036008631 -0.018821699 -491.58456 0 1504000 -491.58456 -491.58456 -0.00034769373 -0.00025887318 -0.00010456656 -0.00067964145 -491.58456 0 1504100 -491.58456 -491.58456 5.0646124e-06 2.6936314e-06 -1.402893e-06 1.3903099e-05 -491.58456 0 1504165 -491.58456 -491.58456 -9.7448003e-09 -2.4645794e-08 -5.9773633e-09 1.3887561e-09 -491.58456 0 Loop time of 29.8458 on 1 procs for 836 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.58401027 -491.584562127 -491.584562127 Force two-norm initial, final = 0.752881 3.40981e-11 Force max component initial, final = 0.527393 1.95025e-11 Final line search alpha, max atom move = 1 1.95025e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.415 | 27.415 | 27.415 | 0.0 | 91.85 Neigh | 0.41172 | 0.41172 | 0.41172 | 0.0 | 1.38 Comm | 0.65399 | 0.65399 | 0.65399 | 0.0 | 2.19 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0020964 | 0.0020964 | 0.0020964 | 0.0 | 0.01 Other | | 1.363 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 1504165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504165 -491.58585 -491.58585 -1.667644 490.20028 -473.39994 -21.803267 -491.58585 0 1504200 -491.58596 -491.58596 -0.41631884 0.64354867 -2.2175813 0.32507607 -491.58596 0 1504300 -491.58596 -491.58596 0.28404251 0.69628424 -0.32953902 0.48538232 -491.58596 0 1504400 -491.58596 -491.58596 0.095720435 0.58032603 -0.040230891 -0.25293383 -491.58596 0 1504500 -491.58596 -491.58596 0.059338374 0.0077805638 -0.08507994 0.2553145 -491.58596 0 1504600 -491.58596 -491.58596 -0.032968311 -0.036876594 -0.043352879 -0.018675461 -491.58596 0 1504700 -491.58596 -491.58596 0.00010529992 5.7065443e-05 0.0001720207 8.6813609e-05 -491.58596 0 1504800 -491.58596 -491.58596 -8.6689235e-06 -9.4772457e-06 -6.1621613e-06 -1.0367363e-05 -491.58596 0 1504900 -491.58596 -491.58596 -4.9467137e-08 1.4880793e-08 -1.0568818e-07 -5.7594021e-08 -491.58596 0 1505000 -491.58596 -491.58596 -6.3839562e-10 6.6148005e-10 -6.5292063e-09 3.9525394e-09 -491.58596 0 1505031 -491.58596 -491.58596 1.9261838e-09 1.3994687e-09 2.0282362e-09 2.3508466e-09 -491.58596 0 Loop time of 30.5875 on 1 procs for 866 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.58585 -491.585961785 -491.585961785 Force two-norm initial, final = 0.540794 3.62819e-12 Force max component initial, final = 0.388011 1.86079e-12 Final line search alpha, max atom move = 1 1.86079e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.368 | 28.368 | 28.368 | 0.0 | 92.74 Neigh | 0.054931 | 0.054931 | 0.054931 | 0.0 | 0.18 Comm | 0.51823 | 0.51823 | 0.51823 | 0.0 | 1.69 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.022522 | 0.022522 | 0.022522 | 0.0 | 0.07 Other | | 1.623 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9243 ave 9243 max 9243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505031 -491.53939 -491.53939 96.060128 262.73782 -420.61209 446.05466 -491.53939 0 1505100 -491.53989 -491.53989 2.8092831 -0.7396068 2.6938576 6.4735983 -491.53989 0 1505200 -491.5399 -491.5399 0.34663774 -0.30402046 -1.0276992 2.3716328 -491.5399 0 1505300 -491.5399 -491.5399 0.048687512 0.081825321 0.091233126 -0.026995911 -491.5399 0 1505400 -491.5399 -491.5399 0.010203993 0.007126013 0.011175806 0.012310161 -491.5399 0 1505500 -491.5399 -491.5399 -4.5007867e-06 -6.0698238e-05 -0.00012743633 0.00017463221 -491.5399 0 1505600 -491.5399 -491.5399 -4.2667702e-08 3.1521488e-07 -4.9769791e-07 5.4479917e-08 -491.5399 0 1505700 -491.5399 -491.5399 -1.0022878e-08 -8.3266513e-09 -1.3720117e-08 -8.0218657e-09 -491.5399 0 1505745 -491.5399 -491.5399 -4.8543119e-09 -4.8771847e-09 5.4116346e-09 -1.5097386e-08 -491.5399 0 Loop time of 25.4216 on 1 procs for 714 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.539392255 -491.539900203 -491.539900203 Force two-norm initial, final = 0.54312 1.59863e-11 Force max component initial, final = 0.353068 1.19494e-11 Final line search alpha, max atom move = 1 1.19494e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.55 | 23.55 | 23.55 | 0.0 | 92.64 Neigh | 0.31272 | 0.31272 | 0.31272 | 0.0 | 1.23 Comm | 0.31917 | 0.31917 | 0.31917 | 0.0 | 1.26 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.01 Other | | 1.237 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505745 -491.44496 -491.44496 192.53749 12.455442 -357.21739 922.37441 -491.44496 0 1505800 -491.44677 -491.44677 7.2214907 11.498501 1.1929904 8.9729804 -491.44677 0 1505900 -491.44683 -491.44683 1.2162933 10.785757 1.5521752 -8.6890522 -491.44683 0 1506000 -491.44683 -491.44683 1.3566845 0.6321589 2.9315512 0.50634328 -491.44683 0 1506100 -491.44683 -491.44683 1.6017326 2.7509623 2.3027566 -0.24852099 -491.44683 0 1506200 -491.44683 -491.44683 -0.023481526 0.012138897 0.06275387 -0.14533735 -491.44683 0 1506300 -491.44683 -491.44683 0.0005672697 0.0010204935 0.0013055429 -0.00062422728 -491.44683 0 1506400 -491.44683 -491.44683 -5.1474822e-05 -6.8315316e-05 -3.2615806e-05 -5.3493345e-05 -491.44683 0 1506500 -491.44683 -491.44683 -3.2304752e-08 -3.1003624e-08 5.0739996e-08 -1.1665063e-07 -491.44683 0 1506600 -491.44683 -491.44683 2.7875279e-08 6.4526326e-08 9.2518562e-10 1.8174326e-08 -491.44683 0 1506700 -491.44683 -491.44683 4.0424112e-09 7.4998115e-09 4.5273016e-09 1.0012054e-10 -491.44683 0 1506719 -491.44683 -491.44683 -3.3769485e-10 3.6833447e-09 -2.5271501e-09 -2.1692792e-09 -491.44683 0 Loop time of 35.1847 on 1 procs for 974 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 = -491.444964129 -491.44682972 -491.44682972 Force two-norm initial, final = 0.822965 4.92181e-12 Force max component initial, final = 0.730131 2.91604e-12 Final line search alpha, max atom move = 1 2.91604e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.1 | 32.1 | 32.1 | 0.0 | 91.23 Neigh | 0.59685 | 0.59685 | 0.59685 | 0.0 | 1.70 Comm | 0.7574 | 0.7574 | 0.7574 | 0.0 | 2.15 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.022837 | 0.022837 | 0.022837 | 0.0 | 0.06 Other | | 1.708 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 1506719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506719 -491.30886 -491.30886 286.89088 -222.61814 -277.32865 1360.6194 -491.30886 0 1506800 -491.3127 -491.3127 2.4114152 7.6277224 10.791649 -11.185126 -491.3127 0 1506900 -491.31273 -491.31273 -1.7132044 -3.7069666 5.2569238 -6.6895705 -491.31273 0 1507000 -491.31273 -491.31273 -0.64101932 -0.30395221 -0.32988254 -1.2892232 -491.31273 0 1507100 -491.31273 -491.31273 0.0032205469 0.015921573 0.0024334426 -0.0086933743 -491.31273 0 1507200 -491.31273 -491.31273 0.0025243977 0.0011434729 0.0032056975 0.0032240227 -491.31273 0 1507207 -491.31273 -491.31273 -0.00295122 -0.0026951749 -0.0033775347 -0.0027809505 -491.31273 0 Loop time of 18.1455 on 1 procs for 488 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.308858693 -491.312728975 -491.312728975 Force two-norm initial, final = 1.17253 4.21553e-06 Force max component initial, final = 1.07716 2.67445e-06 Final line search alpha, max atom move = 1 2.67445e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.001 | 16.001 | 16.001 | 0.0 | 88.18 Neigh | 0.96175 | 0.96175 | 0.96175 | 0.0 | 5.30 Comm | 0.32107 | 0.32107 | 0.32107 | 0.0 | 1.77 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.01 Other | | 0.8602 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507207 -491.14179 -491.14179 356.93086 -432.08325 -203.98515 1706.861 -491.14179 0 1507300 -491.1476 -491.1476 23.820711 45.484563 16.180764 9.7968067 -491.1476 0 1507400 -491.14767 -491.14767 -0.89999553 3.258898 -0.58486615 -5.3740184 -491.14767 0 1507500 -491.14767 -491.14767 -0.57019759 0.15761887 -0.76475801 -1.1034536 -491.14767 0 1507600 -491.14767 -491.14767 -0.17865658 -0.19287506 -0.19748895 -0.14560574 -491.14767 0 1507700 -491.14767 -491.14767 -0.00082999746 0.0020715135 -0.0044458534 -0.00011565253 -491.14767 0 Loop time of 18.2767 on 1 procs for 493 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.141787307 -491.147674544 -491.147674544 Force two-norm initial, final = 1.47598 4.11703e-06 Force max component initial, final = 1.35149 3.52096e-06 Final line search alpha, max atom move = 1 3.52096e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.924 | 15.924 | 15.924 | 0.0 | 87.13 Neigh | 0.89194 | 0.89194 | 0.89194 | 0.0 | 4.88 Comm | 0.46547 | 0.46547 | 0.46547 | 0.0 | 2.55 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.01 Other | | 0.9941 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507700 -490.95641 -490.95641 399.8382 -592.80835 -139.8376 1932.1605 -490.95641 0 1507800 -490.96367 -490.96367 19.423462 16.78679 16.144849 25.338747 -490.96367 0 1507900 -490.96374 -490.96374 3.5439601 3.1564694 1.9925423 5.4828685 -490.96374 0 1508000 -490.96374 -490.96374 0.38792473 0.77609391 0.18578888 0.20189139 -490.96374 0 1508100 -490.96374 -490.96374 0.00039175547 0.000783512 0.0001857376 0.00020601681 -490.96374 0 1508150 -490.96374 -490.96374 5.8996579e-05 -4.3957905e-05 0.00023824458 -1.7296937e-05 -490.96374 0 Loop time of 16.8289 on 1 procs for 450 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 = -490.956411901 -490.963742176 -490.963742176 Force two-norm initial, final = 1.68464 1.13064e-06 Force max component initial, final = 1.53021 2.10811e-07 Final line search alpha, max atom move = 1 2.10811e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.633 | 14.633 | 14.633 | 0.0 | 86.95 Neigh | 0.9915 | 0.9915 | 0.9915 | 0.0 | 5.89 Comm | 0.48855 | 0.48855 | 0.48855 | 0.0 | 2.90 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.01 Other | | 0.7142 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508150 -490.76503 -490.76503 422.51264 -690.28614 -84.565616 2042.3897 -490.76503 0 1508200 -490.77264 -490.77264 17.411814 11.956503 -9.2201236 49.499063 -490.77264 0 1508300 -490.77294 -490.77294 2.4411836 0.98246983 2.4038833 3.9371976 -490.77294 0 1508400 -490.77295 -490.77295 -3.6897167 -2.3202655 -4.6507477 -4.0981368 -490.77295 0 1508500 -490.77295 -490.77295 -1.960749 -2.1455945 0.55807462 -4.2947273 -490.77295 0 1508600 -490.77295 -490.77295 0.018546784 0.060698404 0.017076077 -0.022134128 -490.77295 0 1508700 -490.77295 -490.77295 0.0019849486 0.002284107 0.0016778296 0.0019929094 -490.77295 0 1508800 -490.77295 -490.77295 7.5566993e-05 6.3807567e-05 9.9345273e-05 6.3548139e-05 -490.77295 0 1508900 -490.77295 -490.77295 7.654042e-06 -4.7101217e-06 1.5423385e-05 1.2248863e-05 -490.77295 0 1509000 -490.77295 -490.77295 -9.2396282e-09 6.5634547e-09 -9.5367863e-09 -2.4745553e-08 -490.77295 0 1509100 -490.77295 -490.77295 8.4798892e-09 9.3252153e-09 7.6632636e-09 8.4511886e-09 -490.77295 0 1509200 -490.77295 -490.77295 -6.8861696e-09 7.9477784e-09 -2.7097175e-08 -1.5091128e-09 -490.77295 0 1509229 -490.77295 -490.77295 1.3803331e-08 1.0105794e-08 1.5339951e-08 1.5964247e-08 -490.77295 0 Loop time of 39.2149 on 1 procs for 1079 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.765025008 -490.772948076 -490.772948076 Force two-norm initial, final = 1.79135 1.95099e-11 Force max component initial, final = 1.61791 1.26438e-11 Final line search alpha, max atom move = 1 1.26438e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.532 | 35.532 | 35.532 | 0.0 | 90.61 Neigh | 1.0328 | 1.0328 | 1.0328 | 0.0 | 2.63 Comm | 0.87262 | 0.87262 | 0.87262 | 0.0 | 2.23 Output | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.00 Modify | 0.0027528 | 0.0027528 | 0.0027528 | 0.0 | 0.01 Other | | 1.774 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509229 -490.57832 -490.57832 416.62496 -735.61884 -44.860313 2030.354 -490.57832 0 1509300 -490.58582 -490.58582 13.45726 11.864513 12.119188 16.38808 -490.58582 0 1509400 -490.58595 -490.58595 -1.3905693 -0.5335996 -2.4903018 -1.1478064 -490.58595 0 1509500 -490.58595 -490.58595 0.020814779 0.21903569 0.027669263 -0.18426061 -490.58595 0 1509600 -490.58595 -490.58595 -0.0062973744 -0.052004857 0.00053407096 0.032578663 -490.58595 0 1509700 -490.58595 -490.58595 -0.00022329621 -0.0021336088 -0.0018275508 0.0032912709 -490.58595 0 1509800 -490.58595 -490.58595 6.4737234e-06 6.3157998e-06 6.7413357e-06 6.3640348e-06 -490.58595 0 1509900 -490.58595 -490.58595 -3.0423433e-08 5.3579252e-08 -1.4103968e-07 -3.8098704e-09 -490.58595 0 1509965 -490.58595 -490.58595 1.48463e-08 2.1531392e-08 -1.0932034e-08 3.3939541e-08 -490.58595 0 Loop time of 27.2517 on 1 procs for 736 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.578322246 -490.585948346 -490.585948346 Force two-norm initial, final = 1.79114 3.91075e-11 Force max component initial, final = 1.6088 2.68882e-11 Final line search alpha, max atom move = 1 2.68882e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.212 | 24.212 | 24.212 | 0.0 | 88.85 Neigh | 1.0852 | 1.0852 | 1.0852 | 0.0 | 3.98 Comm | 0.71037 | 0.71037 | 0.71037 | 0.0 | 2.61 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 0.01 Other | | 1.242 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509965 -490.40482 -490.40482 392.24988 -722.36026 -17.793449 1916.9034 -490.40482 0 1510000 -490.41108 -490.41108 -82.541177 -58.842247 -30.129688 -158.6516 -490.41108 0 1510100 -490.41147 -490.41147 0.6674345 0.35901673 1.1734463 0.46984053 -490.41147 0 1510200 -490.41147 -490.41147 -1.519712 -1.3599404 -2.0646265 -1.134569 -490.41147 0 1510300 -490.41147 -490.41147 -0.55297063 -0.33539474 -0.63994081 -0.68357634 -490.41147 0 1510400 -490.41147 -490.41147 0.098696411 0.25809593 0.046024451 -0.0080311467 -490.41147 0 1510500 -490.41147 -490.41147 0.010222921 0.052872278 0.0028614784 -0.025064993 -490.41147 0 1510600 -490.41147 -490.41147 0.00015134362 0.00064893939 0.00014860536 -0.00034351389 -490.41147 0 1510700 -490.41147 -490.41147 -2.5578303e-06 -2.4439127e-06 -2.7970568e-06 -2.4325215e-06 -490.41147 0 1510800 -490.41147 -490.41147 -2.0534817e-08 -2.514578e-08 -3.0706286e-08 -5.7523861e-09 -490.41147 0 1510814 -490.41147 -490.41147 -1.3223931e-08 8.923317e-09 -3.9776893e-08 -8.8182171e-09 -490.41147 0 Loop time of 30.6123 on 1 procs for 849 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.404823428 -490.411472906 -490.411472906 Force two-norm initial, final = 1.69715 3.45454e-11 Force max component initial, final = 1.51932 3.15326e-11 Final line search alpha, max atom move = 1 3.15326e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.802 | 27.802 | 27.802 | 0.0 | 90.82 Neigh | 0.67467 | 0.67467 | 0.67467 | 0.0 | 2.20 Comm | 0.47745 | 0.47745 | 0.47745 | 0.0 | 1.56 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.018492 | 0.018492 | 0.018492 | 0.0 | 0.06 Other | | 1.639 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71166 ave 71166 max 71166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71166 Ave neighs/atom = 613.5 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510814 -490.25099 -490.25099 351.14596 -668.98743 2.931756 1719.4936 -490.25099 0 1510900 -490.25622 -490.25622 3.2971329 -7.0637581 8.1021979 8.852959 -490.25622 0 1511000 -490.25626 -490.25626 -4.6212159 0.25861646 -4.6714597 -9.4508045 -490.25626 0 1511100 -490.25626 -490.25626 -1.1480795 -1.0699651 -0.81751048 -1.5567628 -490.25626 0 1511200 -490.25626 -490.25626 -0.26172994 -0.21623119 -1.1033139 0.5343553 -490.25626 0 1511266 -490.25626 -490.25626 -0.0057798613 0.007143002 0.0057224478 -0.030205034 -490.25626 0 Loop time of 16.6393 on 1 procs for 452 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 = -490.250989715 -490.256258216 -490.256258216 Force two-norm initial, final = 1.52741 3.62021e-05 Force max component initial, final = 1.36322 2.39437e-05 Final line search alpha, max atom move = 1 2.39437e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.527 | 14.527 | 14.527 | 0.0 | 87.30 Neigh | 0.78388 | 0.78388 | 0.78388 | 0.0 | 4.71 Comm | 0.37801 | 0.37801 | 0.37801 | 0.0 | 2.27 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.01 Other | | 0.9493 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511266 -490.12154 -490.12154 294.71346 -583.0162 9.5719227 1457.5847 -490.12154 0 1511300 -490.12505 -490.12505 34.567878 -89.606 46.907758 146.40188 -490.12505 0 1511400 -490.12528 -490.12528 2.4850135 5.2296085 4.1292696 -1.9038377 -490.12528 0 1511500 -490.12529 -490.12529 0.49765862 0.18022112 0.6511329 0.66162184 -490.12529 0 1511600 -490.12529 -490.12529 -0.4296506 -0.98284892 -0.13633179 -0.16977107 -490.12529 0 1511700 -490.12529 -490.12529 0.00026909037 0.0028575539 -0.00078431868 -0.0012659642 -490.12529 0 1511704 -490.12529 -490.12529 -0.00019709745 0.00021616109 -0.00058340782 -0.00022404563 -490.12529 0 Loop time of 16.4453 on 1 procs for 438 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.121538081 -490.125287894 -490.125287894 Force two-norm initial, final = 1.29896 6.82798e-07 Force max component initial, final = 1.15586 4.62704e-07 Final line search alpha, max atom move = 1 4.62704e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.485 | 14.485 | 14.485 | 0.0 | 88.08 Neigh | 0.92779 | 0.92779 | 0.92779 | 0.0 | 5.64 Comm | 0.17003 | 0.17003 | 0.17003 | 0.0 | 1.03 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.01 Other | | 0.8612 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511704 -490.01972 -490.01972 237.50664 -462.51443 13.599446 1161.4349 -490.01972 0 1511800 -490.02205 -490.02205 -18.592631 13.073909 -65.080254 -3.7715478 -490.02205 0 1511900 -490.02206 -490.02206 3.5797521 -0.30123338 4.6288368 6.4116528 -490.02206 0 1512000 -490.02206 -490.02206 -0.30120495 -0.3421924 -0.1325157 -0.42890676 -490.02206 0 1512100 -490.02206 -490.02206 0.061326845 0.23855653 0.051673727 -0.10624973 -490.02206 0 1512200 -490.02206 -490.02206 0.0010334073 0.0016973785 8.2682935e-05 0.0013201605 -490.02206 0 1512233 -490.02206 -490.02206 -0.00048889114 -0.00095797768 7.1722098e-05 -0.00058041783 -490.02206 0 Loop time of 19.3601 on 1 procs for 529 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.019716551 -490.022061931 -490.022061931 Force two-norm initial, final = 1.03376 8.93366e-07 Force max component initial, final = 0.921206 7.60057e-07 Final line search alpha, max atom move = 1 7.60057e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.343 | 17.343 | 17.343 | 0.0 | 89.58 Neigh | 0.68173 | 0.68173 | 0.68173 | 0.0 | 3.52 Comm | 0.36315 | 0.36315 | 0.36315 | 0.0 | 1.88 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.01 Other | | 0.9711 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 612.328 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512233 -489.94771 -489.94771 162.91371 -336.12485 9.7388476 815.12714 -489.94771 0 1512300 -489.94888 -489.94888 -6.2787581 -48.216648 -10.037519 39.417892 -489.94888 0 1512400 -489.94889 -489.94889 0.026737414 -0.11357101 0.23472432 -0.040941068 -489.94889 0 1512500 -489.94889 -489.94889 0.23012012 0.92141992 -0.13958988 -0.091469688 -489.94889 0 1512600 -489.94889 -489.94889 -0.0010932469 0.0097901781 -0.012957522 -0.00011239713 -489.94889 0 1512681 -489.94889 -489.94889 0.00013554245 7.5108354e-05 0.00018774206 0.00014377693 -489.94889 0 Loop time of 16.2261 on 1 procs for 448 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.947714615 -489.948892919 -489.948892919 Force two-norm initial, final = 0.72943 1.99698e-07 Force max component initial, final = 0.646638 1.48947e-07 Final line search alpha, max atom move = 1 1.48947e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.493 | 14.493 | 14.493 | 0.0 | 89.32 Neigh | 0.52266 | 0.52266 | 0.52266 | 0.0 | 3.22 Comm | 0.20844 | 0.20844 | 0.20844 | 0.0 | 1.28 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.01 Other | | 1.001 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512681 -489.90686 -489.90686 95.76176 -187.54905 7.425642 467.40868 -489.90686 0 1512700 -489.9072 -489.9072 8.5534654 20.667677 5.3430282 -0.3503094 -489.9072 0 1512800 -489.90725 -489.90725 5.5817282 2.8823884 5.8028368 8.0599594 -489.90725 0 1512900 -489.90725 -489.90725 1.9285477 3.6006166 0.40649779 1.7785286 -489.90725 0 1513000 -489.90725 -489.90725 -0.064951202 -0.32869495 0.11380165 0.020039691 -489.90725 0 1513100 -489.90725 -489.90725 0.081348287 -0.11588529 -0.039839592 0.39976975 -489.90725 0 1513200 -489.90725 -489.90725 8.6694423e-05 0.00085386685 0.00063038154 -0.0012241651 -489.90725 0 1513300 -489.90725 -489.90725 5.8080554e-07 1.0975506e-06 -1.5160194e-06 2.1608854e-06 -489.90725 0 1513400 -489.90725 -489.90725 2.329049e-08 4.1209697e-08 -4.2932454e-09 3.295502e-08 -489.90725 0 1513500 -489.90725 -489.90725 -3.2277378e-09 -1.1615312e-09 -4.4254966e-09 -4.0961857e-09 -489.90725 0 1513524 -489.90725 -489.90725 2.7029681e-09 1.3071553e-08 1.2798719e-08 -1.7761368e-08 -489.90725 0 Loop time of 29.9942 on 1 procs for 843 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.906855833 -489.90725109 -489.90725109 Force two-norm initial, final = 0.417035 2.72414e-11 Force max component initial, final = 0.370839 1.40914e-11 Final line search alpha, max atom move = 1 1.40914e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.626 | 27.626 | 27.626 | 0.0 | 92.10 Neigh | 0.29878 | 0.29878 | 0.29878 | 0.0 | 1.00 Comm | 0.47344 | 0.47344 | 0.47344 | 0.0 | 1.58 Output | 0.016793 | 0.016793 | 0.016793 | 0.0 | 0.06 Modify | 0.042867 | 0.042867 | 0.042867 | 0.0 | 0.14 Other | | 1.537 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70974 ave 70974 max 70974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70974 Ave neighs/atom = 611.845 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 : 1513524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513524 -489.8978 -489.8978 21.187849 -41.949752 0.44417845 105.06912 -489.8978 0 1513600 -489.89784 -489.89784 -3.3649962 -0.063237625 -5.9150488 -4.1167021 -489.89784 0 1513700 -489.89784 -489.89784 0.71394776 2.8792068 -1.1122452 0.37488178 -489.89784 0 1513800 -489.89784 -489.89784 -0.091814196 0.46542676 -1.0289636 0.2880942 -489.89784 0 1513900 -489.89784 -489.89784 0.73187471 0.45640366 0.91543267 0.82378779 -489.89784 0 1514000 -489.89784 -489.89784 3.0184481e-05 0.00061398025 0.0007182521 -0.0012416789 -489.89784 0 1514100 -489.89784 -489.89784 -3.0970654e-05 -3.2709973e-05 -3.3529494e-05 -2.6672496e-05 -489.89784 0 1514200 -489.89784 -489.89784 -1.337897e-06 1.2442929e-06 -6.0662027e-06 8.0821877e-07 -489.89784 0 1514300 -489.89784 -489.89784 -4.041785e-08 -2.4957387e-07 1.4490342e-07 -1.6583096e-08 -489.89784 0 1514400 -489.89784 -489.89784 -1.6892382e-09 -8.544062e-10 -4.4213347e-10 -3.7711751e-09 -489.89784 0 1514500 -489.89784 -489.89784 9.1185215e-10 -1.7772859e-09 -1.6452172e-09 6.1580595e-09 -489.89784 0 1514528 -489.89784 -489.89784 2.7030029e-09 -1.0806026e-09 6.0958046e-09 3.0938066e-09 -489.89784 0 Loop time of 35.3779 on 1 procs for 1004 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.897804324 -489.897841405 -489.897841405 Force two-norm initial, final = 0.0969035 6.09571e-12 Force max component initial, final = 0.083367 4.83676e-12 Final line search alpha, max atom move = 1 4.83676e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.897 | 32.897 | 32.897 | 0.0 | 92.99 Neigh | 0.21957 | 0.21957 | 0.21957 | 0.0 | 0.62 Comm | 0.60108 | 0.60108 | 0.60108 | 0.0 | 1.70 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.01882 | 0.01882 | 0.01882 | 0.0 | 0.05 Other | | 1.641 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 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 : 1514528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514528 -489.9207 -489.9207 -50.090939 105.66733 -4.4551204 -251.48502 -489.9207 0 1514600 -489.92083 -489.92083 -7.3180575 -1.293133 -17.567689 -3.0933503 -489.92083 0 1514700 -489.92083 -489.92083 -4.0889983 -6.8515344 -3.2399334 -2.1755271 -489.92083 0 1514800 -489.92083 -489.92083 -0.031195947 0.064792819 -0.035168094 -0.12321257 -489.92083 0 1514900 -489.92083 -489.92083 -1.203534e-05 -0.0014511949 0.0025156556 -0.0011005668 -489.92083 0 1515000 -489.92083 -489.92083 1.043884e-06 6.7317437e-06 -4.0128335e-06 4.127419e-07 -489.92083 0 1515100 -489.92083 -489.92083 -1.8982711e-08 1.3072633e-09 -2.4667913e-08 -3.3587482e-08 -489.92083 0 1515200 -489.92083 -489.92083 -3.0375252e-10 -1.1579931e-09 -1.0231605e-09 1.269896e-09 -489.92083 0 1515262 -489.92083 -489.92083 4.8392815e-09 5.7918919e-09 -9.1899892e-10 9.6449515e-09 -489.92083 0 Loop time of 25.2372 on 1 procs for 734 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 = -489.920701638 -489.920831863 -489.920831863 Force two-norm initial, final = 0.226905 9.26749e-12 Force max component initial, final = 0.199544 7.65301e-12 Final line search alpha, max atom move = 1 7.65301e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.087 | 23.087 | 23.087 | 0.0 | 91.48 Neigh | 0.54186 | 0.54186 | 0.54186 | 0.0 | 2.15 Comm | 0.36101 | 0.36101 | 0.36101 | 0.0 | 1.43 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.042592 | 0.042592 | 0.042592 | 0.0 | 0.17 Other | | 1.204 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 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 : 1515262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515262 -489.97517 -489.97517 -119.98401 251.74694 -10.670167 -601.0288 -489.97517 0 1515300 -489.97579 -489.97579 29.867768 43.825271 17.180326 28.597708 -489.97579 0 1515400 -489.97583 -489.97583 -3.3508643 -3.1112194 -3.1761499 -3.7652235 -489.97583 0 1515500 -489.97583 -489.97583 0.56081806 1.6105354 0.41483239 -0.3429136 -489.97583 0 1515600 -489.97583 -489.97583 -0.12186658 -0.06980364 -0.11548815 -0.18030795 -489.97583 0 1515700 -489.97583 -489.97583 0.00071884696 0.00097417016 0.001411909 -0.00022953828 -489.97583 0 1515800 -489.97583 -489.97583 9.4304425e-05 -0.00068750814 0.00052201639 0.00044840502 -489.97583 0 1515900 -489.97583 -489.97583 -5.3417578e-06 -1.0365889e-05 -1.0626731e-06 -4.5967114e-06 -489.97583 0 1516000 -489.97583 -489.97583 -3.3831213e-07 -4.1434423e-07 -4.1526639e-07 -1.8532578e-07 -489.97583 0 1516100 -489.97583 -489.97583 5.1517727e-09 5.2113867e-09 9.7911038e-09 4.5282749e-10 -489.97583 0 1516112 -489.97583 -489.97583 -1.5795962e-09 3.1602162e-09 -2.7030387e-10 -7.6287008e-09 -489.97583 0 Loop time of 28.5919 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.975173174 -489.975834636 -489.975834636 Force two-norm initial, final = 0.539024 1.18774e-11 Force max component initial, final = 0.476875 6.05307e-12 Final line search alpha, max atom move = 1 6.05307e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.366 | 26.366 | 26.366 | 0.0 | 92.21 Neigh | 0.42045 | 0.42045 | 0.42045 | 0.0 | 1.47 Comm | 0.42929 | 0.42929 | 0.42929 | 0.0 | 1.50 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.0020378 | 0.0020378 | 0.0020378 | 0.0 | 0.01 Other | | 1.374 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 43 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516112 -490.06024 -490.06024 -189.26168 378.24789 -13.763613 -932.26933 -490.06024 0 1516200 -490.0618 -490.0618 -41.184042 -40.383442 -25.448232 -57.720453 -490.0618 0 1516300 -490.06182 -490.06182 2.9000096 3.2247217 3.2899183 2.1853888 -490.06182 0 1516400 -490.06183 -490.06183 1.4187347 0.75747293 0.77169885 2.7270323 -490.06183 0 1516500 -490.06183 -490.06183 -0.0010307407 -0.0098243446 -0.0021165999 0.0088487223 -490.06183 0 1516600 -490.06183 -490.06183 -5.5728241e-06 -0.0006673007 -0.00014483323 0.00079541545 -490.06183 0 1516700 -490.06183 -490.06183 -1.4481576e-06 2.7062588e-06 -3.2862699e-06 -3.7644615e-06 -490.06183 0 1516800 -490.06183 -490.06183 5.6175207e-08 4.6617495e-07 -2.847392e-07 -1.2910125e-08 -490.06183 0 1516804 -490.06183 -490.06183 4.0630513e-08 1.5766302e-07 -6.4045387e-08 2.8273907e-08 -490.06183 0 Loop time of 23.4462 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.060239725 -490.061825297 -490.061825297 Force two-norm initial, final = 0.831931 1.54424e-10 Force max component initial, final = 0.739624 1.25052e-10 Final line search alpha, max atom move = 1 1.25052e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.19 | 21.19 | 21.19 | 0.0 | 90.38 Neigh | 0.5512 | 0.5512 | 0.5512 | 0.0 | 2.35 Comm | 0.4217 | 0.4217 | 0.4217 | 0.0 | 1.80 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.01 Other | | 1.281 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71062 ave 71062 max 71062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71062 Ave neighs/atom = 612.603 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 : 1516804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516804 -490.17422 -490.17422 -250.38569 495.67277 -13.750771 -1233.0791 -490.17422 0 1516900 -490.17702 -490.17702 -11.606247 12.661497 -33.717691 -13.762545 -490.17702 0 1517000 -490.17703 -490.17703 -1.2482433 -4.6252289 -2.4334105 3.3139096 -490.17703 0 1517100 -490.17703 -490.17703 1.6878747 1.476118 2.9221817 0.6653242 -490.17703 0 1517200 -490.17703 -490.17703 -0.029933899 -0.05093244 -0.072338423 0.033469166 -490.17703 0 1517300 -490.17703 -490.17703 -0.00066908494 0.034041703 -0.018591336 -0.017457621 -490.17703 0 1517400 -490.17703 -490.17703 -0.00012710282 -0.0010072705 0.00023475965 0.00039120235 -490.17703 0 1517500 -490.17703 -490.17703 -0.00012835959 -0.0001681498 -2.0052453e-05 -0.00019687652 -490.17703 0 1517600 -490.17703 -490.17703 3.9616672e-07 3.8638858e-07 4.2142147e-07 3.8069012e-07 -490.17703 0 1517700 -490.17703 -490.17703 -3.684851e-08 -4.464965e-08 4.4091945e-08 -1.0998783e-07 -490.17703 0 1517800 -490.17703 -490.17703 1.3991013e-09 6.931578e-09 2.9048921e-10 -3.0247631e-09 -490.17703 0 1517832 -490.17703 -490.17703 1.303208e-09 1.4573547e-08 -8.4454723e-09 -2.218451e-09 -490.17703 0 Loop time of 34.8415 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.17422245 -490.17703482 -490.17703482 Force two-norm initial, final = 1.09902 1.40388e-11 Force max component initial, final = 0.978136 1.15566e-11 Final line search alpha, max atom move = 1 1.15566e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.589 | 31.589 | 31.589 | 0.0 | 90.66 Neigh | 0.74795 | 0.74795 | 0.74795 | 0.0 | 2.15 Comm | 0.73865 | 0.73865 | 0.73865 | 0.0 | 2.12 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.00 Modify | 0.0024667 | 0.0024667 | 0.0024667 | 0.0 | 0.01 Other | | 1.763 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517832 -490.31445 -490.31445 -303.45706 589.19475 -5.6529446 -1493.913 -490.31445 0 1517900 -490.31849 -490.31849 -70.149563 -53.614665 -145.05772 -11.776306 -490.31849 0 1518000 -490.31865 -490.31865 -1.6149037 15.480906 -14.620273 -5.7053442 -490.31865 0 1518100 -490.31866 -490.31866 -0.22749142 -0.077584089 -0.13865232 -0.46623784 -490.31866 0 1518200 -490.31866 -490.31866 0.050627594 -0.017221658 -0.090993166 0.26009761 -490.31866 0 1518300 -490.31866 -490.31866 -0.017921679 0.13330558 -0.016347977 -0.17072264 -490.31866 0 1518400 -490.31866 -490.31866 0.00075005491 0.00024671222 0.00081262357 0.0011908289 -490.31866 0 1518500 -490.31866 -490.31866 -1.417112e-05 -1.6203496e-05 -1.2923808e-05 -1.3386055e-05 -490.31866 0 1518600 -490.31866 -490.31866 -6.5407123e-07 6.7711213e-07 -1.4649833e-06 -1.1743426e-06 -490.31866 0 1518700 -490.31866 -490.31866 6.7266563e-09 7.0376843e-09 4.9624931e-09 8.1797916e-09 -490.31866 0 1518742 -490.31866 -490.31866 1.7281865e-09 1.3648909e-09 -2.2707602e-09 6.0904287e-09 -490.31866 0 Loop time of 31.2524 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.314448485 -490.318657471 -490.318657471 Force two-norm initial, final = 1.32854 7.50381e-12 Force max component initial, final = 1.18482 4.83083e-12 Final line search alpha, max atom move = 1 4.83083e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.122 | 28.122 | 28.122 | 0.0 | 89.98 Neigh | 1.0574 | 1.0574 | 1.0574 | 0.0 | 3.38 Comm | 0.66677 | 0.66677 | 0.66677 | 0.0 | 2.13 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0021815 | 0.0021815 | 0.0021815 | 0.0 | 0.01 Other | | 1.403 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71118 ave 71118 max 71118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71118 Ave neighs/atom = 613.086 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518742 -490.47701 -490.47701 -348.93049 653.16503 6.2494926 -1706.206 -490.47701 0 1518800 -490.48239 -490.48239 2.0549029 -0.21521668 15.18237 -8.8024441 -490.48239 0 1518900 -490.48261 -490.48261 -3.1749693 -6.6185263 -3.5638993 0.65751764 -490.48261 0 1519000 -490.48262 -490.48262 -0.25606777 0.14125112 -0.70070902 -0.2087454 -490.48262 0 1519100 -490.48262 -490.48262 -0.074740484 0.13194768 -0.31308259 -0.043086543 -490.48262 0 1519200 -490.48262 -490.48262 0.00031165984 0.0094884174 0.010526182 -0.01907962 -490.48262 0 1519300 -490.48262 -490.48262 -0.000122966 -0.00023131293 -0.00012411332 -1.3471748e-05 -490.48262 0 1519400 -490.48262 -490.48262 4.872959e-05 7.6035762e-05 1.1608204e-05 5.8544805e-05 -490.48262 0 1519500 -490.48262 -490.48262 7.011407e-07 2.9835153e-07 1.4127039e-06 3.9236663e-07 -490.48262 0 1519596 -490.48262 -490.48262 7.9862571e-09 1.696611e-08 3.2487898e-09 3.7438712e-09 -490.48262 0 Loop time of 29.3216 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.477010645 -490.482618298 -490.482618298 Force two-norm initial, final = 1.51222 1.91031e-11 Force max component initial, final = 1.35289 1.34465e-11 Final line search alpha, max atom move = 1 1.34465e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.435 | 26.435 | 26.435 | 0.0 | 90.16 Neigh | 0.97862 | 0.97862 | 0.97862 | 0.0 | 3.34 Comm | 0.51374 | 0.51374 | 0.51374 | 0.0 | 1.75 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.08 Other | | 1.371 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71122 ave 71122 max 71122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71122 Ave neighs/atom = 613.121 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519596 -490.65654 -490.65654 -380.3615 682.38825 28.21957 -1851.6923 -490.65654 0 1519600 -490.66069 -490.66069 901.4985 1022.3667 1149.4394 532.68942 -490.66069 0 1519700 -490.66319 -490.66319 -9.6867031 65.949365 -74.040119 -20.969355 -490.66319 0 1519800 -490.6633 -490.6633 -9.4130826 -12.937277 -3.4180043 -11.883967 -490.6633 0 1519900 -490.6633 -490.6633 -3.7427288 -4.2035399 0.48183217 -7.5064786 -490.6633 0 1520000 -490.6633 -490.6633 -0.002225313 0.19248116 -0.28142881 0.082271707 -490.6633 0 1520100 -490.6633 -490.6633 -0.087511457 -0.16275861 -0.097357333 -0.0024184306 -490.6633 0 1520200 -490.6633 -490.6633 0.0070333496 -0.015545178 0.047929992 -0.011284766 -490.6633 0 Loop time of 21.4043 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.656536057 -490.663304366 -490.663304366 Force two-norm initial, final = 1.63484 5.21373e-05 Force max component initial, final = 1.46787 3.79879e-05 Final line search alpha, max atom move = 1 3.79879e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.498 | 18.498 | 18.498 | 0.0 | 86.42 Neigh | 1.322 | 1.322 | 1.322 | 0.0 | 6.18 Comm | 0.44663 | 0.44663 | 0.44663 | 0.0 | 2.09 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.01 Other | | 1.136 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520200 -490.84574 -490.84574 -395.82807 668.64201 57.739544 -1913.8658 -490.84574 0 1520300 -490.85303 -490.85303 28.852735 59.785011 50.041266 -23.268073 -490.85303 0 1520400 -490.85317 -490.85317 1.7874501 0.28978849 4.2634452 0.80911663 -490.85317 0 1520500 -490.85318 -490.85318 0.62561707 2.3027175 -3.7579647 3.3320984 -490.85318 0 1520600 -490.85318 -490.85318 -0.16021863 0.20986487 -0.09265974 -0.597861 -490.85318 0 1520687 -490.85318 -490.85318 0.0071796319 -0.040594361 0.031247691 0.030885566 -490.85318 0 Loop time of 17.6074 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.845741783 -490.853177698 -490.853177698 Force two-norm initial, final = 1.68181 6.11972e-05 Force max component initial, final = 1.51675 3.2154e-05 Final line search alpha, max atom move = 1 3.2154e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.921 | 14.921 | 14.921 | 0.0 | 84.74 Neigh | 1.3829 | 1.3829 | 1.3829 | 0.0 | 7.85 Comm | 0.36578 | 0.36578 | 0.36578 | 0.0 | 2.08 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.01 Other | | 0.9363 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 124 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520687 -491.03525 -491.03525 -389.852 609.16136 99.517896 -1878.2353 -491.03525 0 1520700 -491.04085 -491.04085 -143.91908 251.2915 -251.2535 -431.79525 -491.04085 0 1520800 -491.04257 -491.04257 6.8304338 16.305026 -0.73430682 4.9205827 -491.04257 0 1520900 -491.04263 -491.04263 0.52739185 -0.036829604 4.4360552 -2.8170501 -491.04263 0 1521000 -491.04263 -491.04263 -0.32140515 2.7154321 -0.12755581 -3.5520917 -491.04263 0 1521100 -491.04263 -491.04263 -0.21853657 0.050448101 -0.54850461 -0.1575532 -491.04263 0 1521200 -491.04263 -491.04263 -0.00048977952 -0.00032159733 -0.00054389286 -0.00060384837 -491.04263 0 1521300 -491.04263 -491.04263 -5.7869897e-05 -0.00011954038 6.4854031e-06 -6.0554718e-05 -491.04263 0 1521400 -491.04263 -491.04263 3.6041365e-07 4.7435852e-07 3.3255522e-07 2.7432721e-07 -491.04263 0 1521500 -491.04263 -491.04263 -5.489893e-08 -5.5291985e-08 -3.5453935e-08 -7.395087e-08 -491.04263 0 1521516 -491.04263 -491.04263 6.1097103e-09 1.9878099e-08 5.8164381e-09 -7.3654061e-09 -491.04263 0 Loop time of 28.6425 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 = -491.035254496 -491.042628617 -491.042628617 Force two-norm initial, final = 1.64166 2.01417e-11 Force max component initial, final = 1.4881 1.57409e-11 Final line search alpha, max atom move = 1 1.57409e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.676 | 25.676 | 25.676 | 0.0 | 89.64 Neigh | 1.1721 | 1.1721 | 1.1721 | 0.0 | 4.09 Comm | 0.415 | 0.415 | 0.415 | 0.0 | 1.45 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.0019763 | 0.0019763 | 0.0019763 | 0.0 | 0.01 Other | | 1.377 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 103 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521516 -491.21382 -491.21382 -363.08802 498.33524 155.33421 -1742.9335 -491.21382 0 1521600 -491.22022 -491.22022 32.376893 88.965527 22.072117 -13.906964 -491.22022 0 1521700 -491.22031 -491.22031 2.8186059 2.2038824 11.139866 -4.8879306 -491.22031 0 1521800 -491.22031 -491.22031 -1.4492712 -0.95716975 -1.2890356 -2.1016081 -491.22031 0 1521900 -491.22031 -491.22031 0.0090678273 0.049381989 0.0099153573 -0.032093865 -491.22031 0 1522000 -491.22031 -491.22031 -0.00077205335 -0.00059191865 -0.00067585627 -0.0010483851 -491.22031 0 1522100 -491.22031 -491.22031 -3.782004e-06 -4.2245898e-05 8.2265654e-07 3.0077229e-05 -491.22031 0 1522200 -491.22031 -491.22031 2.4770239e-07 7.0490581e-08 2.5764532e-07 4.1497127e-07 -491.22031 0 1522287 -491.22031 -491.22031 -2.1370189e-08 -9.4887564e-08 3.5176359e-08 -4.3993611e-09 -491.22031 0 Loop time of 26.3585 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.213819274 -491.220308348 -491.220308348 Force two-norm initial, final = 1.51264 8.39604e-11 Force max component initial, final = 1.38054 7.51232e-11 Final line search alpha, max atom move = 1 7.51232e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.777 | 23.777 | 23.777 | 0.0 | 90.21 Neigh | 0.93555 | 0.93555 | 0.93555 | 0.0 | 3.55 Comm | 0.59358 | 0.59358 | 0.59358 | 0.0 | 2.25 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 0.01 Other | | 1.05 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522287 -491.36908 -491.36908 -313.08901 331.69039 221.7164 -1492.6738 -491.36908 0 1522300 -491.37284 -491.37284 133.30895 254.05962 476.85161 -330.98438 -491.37284 0 1522400 -491.37394 -491.37394 28.74336 6.2715157 38.094238 41.864327 -491.37394 0 1522500 -491.37394 -491.37394 2.4256817 1.2671065 2.6806508 3.3292878 -491.37394 0 1522600 -491.37394 -491.37394 -0.0045312497 0.143245 -0.15698495 0.00014620629 -491.37394 0 1522700 -491.37394 -491.37394 0.028971586 0.0041351269 0.0028665698 0.07991306 -491.37394 0 1522800 -491.37394 -491.37394 -0.00070222837 -0.0014265285 -0.00047009888 -0.00021005772 -491.37394 0 1522832 -491.37394 -491.37394 0.00014815005 0.00013998729 2.2376366e-05 0.0002820865 -491.37394 0 Loop time of 18.893 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.369081049 -491.373944043 -491.373944043 Force two-norm initial, final = 1.28653 4.27958e-07 Force max component initial, final = 1.18204 2.23424e-07 Final line search alpha, max atom move = 1 2.23424e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.658 | 16.658 | 16.658 | 0.0 | 88.17 Neigh | 0.90641 | 0.90641 | 0.90641 | 0.0 | 4.80 Comm | 0.50035 | 0.50035 | 0.50035 | 0.0 | 2.65 Output | 0.020695 | 0.020695 | 0.020695 | 0.0 | 0.11 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.01 Other | | 0.8058 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522832 -491.48913 -491.48913 -238.89137 119.30939 297.93448 -1133.918 -491.48913 0 1522900 -491.49195 -491.49195 -36.37562 -56.846981 -34.12867 -18.151208 -491.49195 0 1523000 -491.49201 -491.49201 -1.5265734 -1.520545 -1.7939087 -1.2652666 -491.49201 0 1523100 -491.49201 -491.49201 -0.84431576 0.3874791 -0.88750281 -2.0329236 -491.49201 0 1523200 -491.49201 -491.49201 -0.16658127 -0.16229418 -0.18160536 -0.15584426 -491.49201 0 1523300 -491.49201 -491.49201 -0.0049722811 -0.00477647 0.0024867219 -0.012627095 -491.49201 0 1523400 -491.49201 -491.49201 -0.00051470631 -0.00059921928 -0.00077552434 -0.00016937531 -491.49201 0 1523500 -491.49201 -491.49201 -4.5949259e-07 -5.2385595e-06 3.219099e-06 6.4098272e-07 -491.49201 0 1523560 -491.49201 -491.49201 1.0709293e-07 2.0177694e-07 4.4462217e-08 7.5039625e-08 -491.49201 0 Loop time of 25.0354 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.489127721 -491.492012709 -491.492012709 Force two-norm initial, final = 0.982236 8.61492e-10 Force max component initial, final = 0.897764 1.78855e-10 Final line search alpha, max atom move = 1 1.78855e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.275 | 22.275 | 22.275 | 0.0 | 88.97 Neigh | 0.92365 | 0.92365 | 0.92365 | 0.0 | 3.69 Comm | 0.49626 | 0.49626 | 0.49626 | 0.0 | 1.98 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.022375 | 0.022375 | 0.022375 | 0.0 | 0.09 Other | | 1.318 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523560 -491.56476 -491.56476 -154.06315 -121.7146 373.08858 -713.56342 -491.56476 0 1523600 -491.56584 -491.56584 54.069506 146.37832 136.15975 -120.32955 -491.56584 0 1523700 -491.56593 -491.56593 -5.0411789 -8.9263077 0.012960036 -6.2101892 -491.56593 0 1523800 -491.56593 -491.56593 -0.5149599 -0.50581735 -0.59445585 -0.44460649 -491.56593 0 1523900 -491.56593 -491.56593 -0.12931334 -0.2259749 -0.10662164 -0.055343485 -491.56593 0 1524000 -491.56593 -491.56593 0.0018443939 0.036331757 -0.058313659 0.027515084 -491.56593 0 1524100 -491.56593 -491.56593 0.0040672403 0.003734175 0.0035899423 0.0048776036 -491.56593 0 1524200 -491.56593 -491.56593 3.763453e-05 1.4043994e-05 6.4632999e-05 3.4226597e-05 -491.56593 0 1524300 -491.56593 -491.56593 -1.3013438e-07 -3.6322189e-07 -3.8137165e-07 3.541904e-07 -491.56593 0 1524400 -491.56593 -491.56593 -8.0543211e-08 -8.782225e-08 -7.7034485e-08 -7.6772899e-08 -491.56593 0 1524433 -491.56593 -491.56593 2.2642377e-09 -1.6641501e-09 2.970818e-10 8.1597814e-09 -491.56593 0 Loop time of 29.427 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.564755108 -491.565927185 -491.565927185 Force two-norm initial, final = 0.673432 1.04876e-11 Force max component initial, final = 0.564872 6.46009e-12 Final line search alpha, max atom move = 1 6.46009e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.79 | 26.79 | 26.79 | 0.0 | 91.04 Neigh | 0.63715 | 0.63715 | 0.63715 | 0.0 | 2.17 Comm | 0.66189 | 0.66189 | 0.66189 | 0.0 | 2.25 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 0.01 Other | | 1.336 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524433 -491.59165 -491.59165 -55.249906 -360.52448 440.92902 -246.15426 -491.59165 0 1524500 -491.59187 -491.59187 -2.8654289 -5.3585128 -1.8611517 -1.3766222 -491.59187 0 1524600 -491.59187 -491.59187 -1.4022007 0.36207565 -3.6869797 -0.88169813 -491.59187 0 1524700 -491.59187 -491.59187 -1.8440529 -4.1238804 -0.43656555 -0.97171258 -491.59187 0 1524800 -491.59187 -491.59187 -0.76711698 -1.2619622 -0.16797153 -0.87141724 -491.59187 0 1524900 -491.59187 -491.59187 -0.080088793 -0.26018563 -0.26489138 0.28481063 -491.59187 0 1525000 -491.59187 -491.59187 -0.044951897 0.0016631012 -0.11394687 -0.02257192 -491.59187 0 1525100 -491.59187 -491.59187 -0.0024671932 0.0042740357 -0.0064057102 -0.0052699052 -491.59187 0 1525200 -491.59187 -491.59187 1.6381817e-05 1.7971944e-05 1.5208692e-05 1.5964815e-05 -491.59187 0 1525300 -491.59187 -491.59187 7.4400711e-09 -4.761327e-08 3.7884389e-08 3.2049095e-08 -491.59187 0 1525362 -491.59187 -491.59187 1.7460746e-08 -8.3806408e-09 7.575029e-09 5.318785e-08 -491.59187 0 Loop time of 30.8849 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 = -491.591649493 -491.591870882 -491.591870882 Force two-norm initial, final = 0.496913 4.34184e-11 Force max component initial, final = 0.349017 4.21022e-11 Final line search alpha, max atom move = 1 4.21022e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.4 | 28.4 | 28.4 | 0.0 | 91.95 Neigh | 0.35024 | 0.35024 | 0.35024 | 0.0 | 1.13 Comm | 0.46375 | 0.46375 | 0.46375 | 0.0 | 1.50 Output | 0.020839 | 0.020839 | 0.020839 | 0.0 | 0.07 Modify | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.07 Other | | 1.628 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 1525362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525362 -491.57164 -491.57164 38.027168 -579.43266 494.2556 199.25856 -491.57164 0 1525400 -491.57185 -491.57185 3.2714449 13.085681 0.92781079 -4.1991567 -491.57185 0 1525500 -491.57186 -491.57186 4.1732414 4.2604037 1.1666402 7.0926803 -491.57186 0 1525600 -491.57186 -491.57186 0.91490508 0.81154037 2.3533174 -0.42014248 -491.57186 0 1525700 -491.57186 -491.57186 0.71774605 1.1441048 1.0786097 -0.069476307 -491.57186 0 1525800 -491.57186 -491.57186 0.095797801 0.097600374 0.072023916 0.11776911 -491.57186 0 1525900 -491.57186 -491.57186 -0.00042795223 -0.001611786 -0.0017971361 0.0021250654 -491.57186 0 1526000 -491.57186 -491.57186 -3.4426899e-05 -0.00015377285 0.00014725472 -9.6762568e-05 -491.57186 0 1526100 -491.57186 -491.57186 -2.3716537e-05 -1.1259867e-05 -3.6441235e-05 -2.3448509e-05 -491.57186 0 1526199 -491.57186 -491.57186 4.917905e-09 6.9969215e-09 -2.8325528e-09 1.0589346e-08 -491.57186 0 Loop time of 27.8384 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 = -491.571641692 -491.571859527 -491.571859527 Force two-norm initial, final = 0.626394 1.16701e-11 Force max component initial, final = 0.458635 8.38146e-12 Final line search alpha, max atom move = 1 8.38146e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.742 | 25.742 | 25.742 | 0.0 | 92.47 Neigh | 0.16355 | 0.16355 | 0.16355 | 0.0 | 0.59 Comm | 0.50344 | 0.50344 | 0.50344 | 0.0 | 1.81 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0020361 | 0.0020361 | 0.0020361 | 0.0 | 0.01 Other | | 1.427 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526199 -491.51221 -491.51221 122.53503 -744.48097 522.67127 589.41479 -491.51221 0 1526200 -491.51239 -491.51239 -136.76797 -135.18247 -25.854145 -249.26729 -491.51239 0 1526300 -491.51311 -491.51311 10.355255 2.1512026 26.517541 2.3970211 -491.51311 0 1526400 -491.51312 -491.51312 1.3374192 1.3277047 0.76962384 1.9149291 -491.51312 0 1526500 -491.51312 -491.51312 -0.26721469 -1.4637121 1.3027005 -0.64063252 -491.51312 0 1526600 -491.51312 -491.51312 0.011990455 0.0061213158 0.0095725021 0.020277547 -491.51312 0 1526700 -491.51312 -491.51312 1.4637789e-05 0.00011123572 2.4633108e-05 -9.195546e-05 -491.51312 0 1526800 -491.51312 -491.51312 1.7463479e-06 5.7417263e-06 -5.9358353e-06 5.4331526e-06 -491.51312 0 1526900 -491.51312 -491.51312 2.9011754e-07 4.540411e-08 4.4665237e-07 3.7829613e-07 -491.51312 0 1526916 -491.51312 -491.51312 7.6055043e-08 7.8310329e-08 8.4993722e-08 6.4861077e-08 -491.51312 0 Loop time of 24.1652 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.512211348 -491.513117195 -491.513117195 Force two-norm initial, final = 0.873026 1.23508e-10 Force max component initial, final = 0.589288 6.72657e-11 Final line search alpha, max atom move = 1 6.72657e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.252 | 22.252 | 22.252 | 0.0 | 92.08 Neigh | 0.47676 | 0.47676 | 0.47676 | 0.0 | 1.97 Comm | 0.45971 | 0.45971 | 0.45971 | 0.0 | 1.90 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.01 Other | | 0.9747 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 1526916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526916 -491.42449 -491.42449 179.84779 -853.42085 523.73132 869.2329 -491.42449 0 1527000 -491.42625 -491.42625 11.999901 26.642869 11.457718 -2.1008833 -491.42625 0 1527100 -491.42627 -491.42627 1.2446277 2.0096241 -0.31426876 2.0385279 -491.42627 0 1527200 -491.42627 -491.42627 0.0029787912 -0.011568725 -0.21579888 0.23630397 -491.42627 0 1527300 -491.42627 -491.42627 -0.0075077224 -0.074033759 0.07302697 -0.021516378 -491.42627 0 1527400 -491.42627 -491.42627 -9.1376559e-05 -0.00080097173 -0.00057595581 0.0011027979 -491.42627 0 1527500 -491.42627 -491.42627 -4.8597667e-05 -0.00035067584 0.00020398049 9.0235107e-07 -491.42627 0 1527600 -491.42627 -491.42627 6.7571912e-07 3.7397115e-06 2.2023238e-06 -3.9148779e-06 -491.42627 0 1527700 -491.42627 -491.42627 4.767226e-08 2.1036566e-08 9.2771876e-08 2.9208338e-08 -491.42627 0 1527713 -491.42627 -491.42627 1.7601599e-08 -6.2742126e-08 8.0007076e-08 3.5539845e-08 -491.42627 0 Loop time of 26.9432 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.424492848 -491.426271563 -491.426271563 Force two-norm initial, final = 1.07593 1.08685e-10 Force max component initial, final = 0.688083 6.33258e-11 Final line search alpha, max atom move = 1 6.33258e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.291 | 24.291 | 24.291 | 0.0 | 90.16 Neigh | 0.56744 | 0.56744 | 0.56744 | 0.0 | 2.11 Comm | 0.66153 | 0.66153 | 0.66153 | 0.0 | 2.46 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.022343 | 0.022343 | 0.022343 | 0.0 | 0.08 Other | | 1.401 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527713 -491.51216 -491.51216 -182.00144 14.797474 285.2647 -846.06649 -491.51216 0 1527800 -491.51373 -491.51373 -2.0037115 -4.1078591 -3.0483317 1.1450564 -491.51373 0 1527900 -491.51374 -491.51374 -0.41794714 0.03436117 -2.4638346 1.175632 -491.51374 0 1528000 -491.51374 -491.51374 1.4988044 0.97016478 1.6788989 1.8473495 -491.51374 0 1528100 -491.51374 -491.51374 -0.038986793 -0.18688377 -0.072838862 0.14276225 -491.51374 0 1528200 -491.51374 -491.51374 0.017989435 0.016992804 0.034491144 0.0024843565 -491.51374 0 1528226 -491.51374 -491.51374 -0.0038515458 0.0011562448 -0.0092359445 -0.0034749376 -491.51374 0 Loop time of 17.4901 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.512158926 -491.513739021 -491.513739021 Force two-norm initial, final = 0.742536 8.02845e-06 Force max component initial, final = 0.669814 7.31027e-06 Final line search alpha, max atom move = 1 7.31027e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.823 | 15.823 | 15.823 | 0.0 | 90.47 Neigh | 0.57394 | 0.57394 | 0.57394 | 0.0 | 3.28 Comm | 0.30859 | 0.30859 | 0.30859 | 0.0 | 1.76 Output | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.12 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.01 Other | | 0.7629 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528226 -491.42017 -491.42017 192.63947 -911.42192 572.26457 917.07577 -491.42017 0 1528300 -491.42211 -491.42211 -0.44503832 1.2920138 -6.7096938 4.0825651 -491.42211 0 1528400 -491.42212 -491.42212 -0.81313118 1.703893 -3.5727608 -0.57052571 -491.42212 0 1528500 -491.42212 -491.42212 -1.7089546 -3.4488473 0.61299098 -2.2910076 -491.42212 0 1528600 -491.42212 -491.42212 -0.02589388 0.022952609 0.11410231 -0.21473656 -491.42212 0 1528700 -491.42212 -491.42212 0.0022161339 -0.024905085 0.0012741477 0.030279339 -491.42212 0 1528753 -491.42212 -491.42212 -0.0012579992 -0.00018538544 -0.0018257086 -0.0017629035 -491.42212 0 Loop time of 18.1788 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.420166808 -491.422122034 -491.422122034 Force two-norm initial, final = 1.14646 2.06377e-06 Force max component initial, final = 0.725952 1.44505e-06 Final line search alpha, max atom move = 1 1.44505e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.487 | 16.487 | 16.487 | 0.0 | 90.70 Neigh | 0.54909 | 0.54909 | 0.54909 | 0.0 | 3.02 Comm | 0.36169 | 0.36169 | 0.36169 | 0.0 | 1.99 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.01 Other | | 0.7791 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528753 -491.32095 -491.32095 210.13929 -884.65687 520.9428 994.13194 -491.32095 0 1528800 -491.32307 -491.32307 6.2938485 -11.186609 29.650403 0.41775099 -491.32307 0 1528900 -491.32315 -491.32315 -1.6873719 1.4803424 0.21235261 -6.7548109 -491.32315 0 1529000 -491.32316 -491.32316 0.032447781 0.1873286 -0.21079768 0.12081242 -491.32316 0 1529100 -491.32316 -491.32316 -0.01833943 -0.2116294 0.13751785 0.019093261 -491.32316 0 1529200 -491.32316 -491.32316 0.00012163079 0.00023223689 0.00034423601 -0.00021158054 -491.32316 0 1529300 -491.32316 -491.32316 1.5294569e-06 -1.7327065e-06 1.5258444e-05 -8.9373669e-06 -491.32316 0 1529353 -491.32316 -491.32316 -2.7523408e-07 -2.4692871e-07 -3.0581397e-07 -2.7295957e-07 -491.32316 0 Loop time of 20.36 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 = -491.320951438 -491.323157198 -491.323157198 Force two-norm initial, final = 1.16274 4.33235e-10 Force max component initial, final = 0.787037 2.42088e-10 Final line search alpha, max atom move = 1 2.42088e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.517 | 18.517 | 18.517 | 0.0 | 90.95 Neigh | 0.48772 | 0.48772 | 0.48772 | 0.0 | 2.40 Comm | 0.37874 | 0.37874 | 0.37874 | 0.0 | 1.86 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.01 Other | | 0.9747 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529353 -491.22511 -491.22511 208.14448 -802.41199 453.04644 973.799 -491.22511 0 1529400 -491.22705 -491.22705 20.386948 22.683065 7.3099544 31.167825 -491.22705 0 1529500 -491.22715 -491.22715 4.4652257 -6.594654 6.1511055 13.839226 -491.22715 0 1529600 -491.22715 -491.22715 -0.068168371 -0.66548997 2.0154855 -1.5545006 -491.22715 0 1529700 -491.22715 -491.22715 0.080066704 0.30921061 0.27528268 -0.34429318 -491.22715 0 1529800 -491.22715 -491.22715 0.006324455 0.0049005718 -0.0051250515 0.019197845 -491.22715 0 1529900 -491.22715 -491.22715 4.088048e-05 0.00010378096 -5.5775465e-05 7.4635941e-05 -491.22715 0 1530000 -491.22715 -491.22715 1.0971131e-05 1.0867201e-05 1.4894938e-05 7.1512551e-06 -491.22715 0 1530100 -491.22715 -491.22715 -3.1679586e-08 -1.206059e-07 1.5253861e-07 -1.2697147e-07 -491.22715 0 1530200 -491.22715 -491.22715 2.257962e-08 7.4452954e-08 -1.8275826e-08 1.1561734e-08 -491.22715 0 1530300 -491.22715 -491.22715 2.3055181e-09 2.971815e-09 3.9232609e-09 2.1478497e-11 -491.22715 0 1530378 -491.22715 -491.22715 -3.3437728e-09 -4.4557333e-09 -2.4170612e-09 -3.1585238e-09 -491.22715 0 Loop time of 34.7493 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.225106713 -491.227149823 -491.227149823 Force two-norm initial, final = 1.09296 5.45484e-12 Force max component initial, final = 0.771036 3.52941e-12 Final line search alpha, max atom move = 1 3.52941e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.581 | 31.581 | 31.581 | 0.0 | 90.88 Neigh | 0.73575 | 0.73575 | 0.73575 | 0.0 | 2.12 Comm | 0.71653 | 0.71653 | 0.71653 | 0.0 | 2.06 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 0.01 Other | | 1.713 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530378 -491.14091 -491.14091 185.45162 -677.28373 370.2032 863.43538 -491.14091 0 1530400 -491.14229 -491.14229 -169.6012 -177.03858 -159.17669 -172.58832 -491.14229 0 1530500 -491.14248 -491.14248 -1.8773143 4.0190418 -4.5897528 -5.0612318 -491.14248 0 1530600 -491.14248 -491.14248 0.017435726 0.19694455 -0.69294698 0.54830961 -491.14248 0 1530700 -491.14248 -491.14248 -0.38117351 -0.08782962 0.015451465 -1.0711424 -491.14248 0 1530800 -491.14248 -491.14248 0.030584574 0.061699832 -0.034423054 0.064476945 -491.14248 0 1530900 -491.14248 -491.14248 0.0003694513 -0.00024939437 -0.00060998734 0.0019677356 -491.14248 0 1531000 -491.14248 -491.14248 1.5139253e-06 -9.028408e-06 -3.0440273e-06 1.6614211e-05 -491.14248 0 1531084 -491.14248 -491.14248 7.3074439e-09 3.0041249e-09 1.8699712e-09 1.7048236e-08 -491.14248 0 Loop time of 24.034 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 = energy tolerance Energy initial, next-to-last, final = -491.140912267 -491.142484323 -491.142484323 Force two-norm initial, final = 0.945369 1.74604e-11 Force max component initial, final = 0.683737 1.34989e-11 Final line search alpha, max atom move = 1 1.34989e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.949 | 21.949 | 21.949 | 0.0 | 91.32 Neigh | 0.45943 | 0.45943 | 0.45943 | 0.0 | 1.91 Comm | 0.59476 | 0.59476 | 0.59476 | 0.0 | 2.47 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.038448 | 0.038448 | 0.038448 | 0.0 | 0.16 Other | | 0.9919 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 1531084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531084 -491.07448 -491.07448 143.25257 -525.04836 272.5341 682.27196 -491.07448 0 1531100 -491.07534 -491.07534 -99.229936 131.81813 -249.64318 -179.86476 -491.07534 0 1531200 -491.07546 -491.07546 0.52966246 1.5382831 -4.8059031 4.8566074 -491.07546 0 1531300 -491.07546 -491.07546 -3.8403849 -3.7271747 -4.7417907 -3.0521891 -491.07546 0 1531400 -491.07546 -491.07546 -0.94433331 -0.71230165 -0.82173957 -1.2989587 -491.07546 0 1531500 -491.07546 -491.07546 -0.013250429 0.033482927 -0.017232031 -0.056002182 -491.07546 0 1531600 -491.07546 -491.07546 -0.0042501059 -0.0010044664 -0.014986373 0.0032405219 -491.07546 0 1531700 -491.07546 -491.07546 0.0022653455 0.005048513 0.00074708668 0.0010004367 -491.07546 0 1531774 -491.07546 -491.07546 -7.240858e-06 -0.000161075 -9.2281397e-05 0.00023163382 -491.07546 0 Loop time of 23.6635 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 = energy tolerance Energy initial, next-to-last, final = -491.074479333 -491.075458545 -491.075458545 Force two-norm initial, final = 0.737786 2.43799e-07 Force max component initial, final = 0.540339 1.83434e-07 Final line search alpha, max atom move = 1 1.83434e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.388 | 21.388 | 21.388 | 0.0 | 90.38 Neigh | 0.55884 | 0.55884 | 0.55884 | 0.0 | 2.36 Comm | 0.42025 | 0.42025 | 0.42025 | 0.0 | 1.78 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.01 Other | | 1.294 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531774 -491.03004 -491.03004 96.039978 -343.29198 177.69168 453.72024 -491.03004 0 1531800 -491.03044 -491.03044 9.9094162 11.883788 18.205108 -0.36064771 -491.03044 0 1531900 -491.03048 -491.03048 -0.32648754 -3.6434359 1.4764972 1.1874761 -491.03048 0 1532000 -491.03048 -491.03048 -0.049010118 -0.7557296 1.2351094 -0.62641019 -491.03048 0 1532100 -491.03048 -491.03048 0.018026387 -0.043928731 -0.011664438 0.10967233 -491.03048 0 1532200 -491.03048 -491.03048 -7.8651152e-07 -9.7812319e-07 2.853589e-07 -1.6667703e-06 -491.03048 0 1532300 -491.03048 -491.03048 2.692398e-08 7.3775188e-08 -6.249129e-08 6.9488042e-08 -491.03048 0 1532327 -491.03048 -491.03048 1.9081691e-08 3.4700287e-08 3.294422e-10 2.2215342e-08 -491.03048 0 Loop time of 18.5884 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.030040897 -491.030480883 -491.030480883 Force two-norm initial, final = 0.487634 3.3668e-11 Force max component initial, final = 0.359365 2.74887e-11 Final line search alpha, max atom move = 1 2.74887e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.05 | 17.05 | 17.05 | 0.0 | 91.73 Neigh | 0.24992 | 0.24992 | 0.24992 | 0.0 | 1.34 Comm | 0.4198 | 0.4198 | 0.4198 | 0.0 | 2.26 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.01 Other | | 0.8666 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 1532327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532327 -491.01012 -491.01012 45.059517 -150.49607 79.242556 206.43206 -491.01012 0 1532400 -491.01022 -491.01022 11.395266 16.161027 15.239665 2.785105 -491.01022 0 1532500 -491.01022 -491.01022 -0.58471747 -0.82672667 -0.33937087 -0.58805488 -491.01022 0 1532600 -491.01022 -491.01022 0.12598005 0.11121406 -0.065322173 0.33204826 -491.01022 0 1532700 -491.01022 -491.01022 -0.23777092 -0.09388735 -0.15481449 -0.46461093 -491.01022 0 1532800 -491.01022 -491.01022 -0.003200816 -0.065317848 0.042523618 0.013191782 -491.01022 0 1532900 -491.01022 -491.01022 -0.00068494442 0.0011035606 0.00092939431 -0.0040877881 -491.01022 0 1533000 -491.01022 -491.01022 3.1224684e-05 5.5275027e-05 -5.154057e-06 4.3553082e-05 -491.01022 0 1533100 -491.01022 -491.01022 -9.5094436e-08 -1.019752e-07 -2.1175973e-08 -1.6213214e-07 -491.01022 0 1533200 -491.01022 -491.01022 -3.3065889e-08 -5.9930628e-08 -3.9506943e-08 2.3990413e-10 -491.01022 0 1533263 -491.01022 -491.01022 -9.4437753e-10 -7.0187401e-10 -2.5182679e-09 3.8700931e-10 -491.01022 0 Loop time of 31.3564 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 = -491.010124732 -491.010222786 -491.010222786 Force two-norm initial, final = 0.219518 3.73226e-12 Force max component initial, final = 0.163513 1.99469e-12 Final line search alpha, max atom move = 1 1.99469e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.084 | 29.084 | 29.084 | 0.0 | 92.75 Neigh | 0.23337 | 0.23337 | 0.23337 | 0.0 | 0.74 Comm | 0.64488 | 0.64488 | 0.64488 | 0.0 | 2.06 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.018618 | 0.018618 | 0.018618 | 0.0 | 0.06 Other | | 1.375 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533263 -491.01581 -491.01581 -12.529402 42.561808 -23.686961 -56.463052 -491.01581 0 1533300 -491.01583 -491.01583 -6.1650268 -10.66977 -9.2207416 1.3954308 -491.01583 0 1533400 -491.01583 -491.01583 1.9743351 3.3489657 1.1918833 1.3821563 -491.01583 0 1533500 -491.01583 -491.01583 0.29557869 2.1567161 0.0076481098 -1.2776282 -491.01583 0 1533600 -491.01583 -491.01583 -0.39089947 0.17275696 0.43726147 -1.7827168 -491.01583 0 1533700 -491.01583 -491.01583 0.0014469357 -0.065538214 0.053636896 0.016242125 -491.01583 0 1533800 -491.01583 -491.01583 -7.04261e-05 -9.7096388e-05 -6.0285313e-05 -5.38966e-05 -491.01583 0 1533877 -491.01583 -491.01583 -4.692783e-07 -7.7286588e-07 -1.1364169e-06 5.0144792e-07 -491.01583 0 Loop time of 20.516 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.015811194 -491.015828998 -491.015828998 Force two-norm initial, final = 0.0640113 1.16427e-09 Force max component initial, final = 0.044725 9.00169e-10 Final line search alpha, max atom move = 1 9.00169e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.683 | 18.683 | 18.683 | 0.0 | 91.07 Neigh | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.59 Comm | 0.51085 | 0.51085 | 0.51085 | 0.0 | 2.49 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.10 Modify | 0.017792 | 0.017792 | 0.017792 | 0.0 | 0.09 Other | | 1.162 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 1533877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533877 -491.04679 -491.04679 -63.607966 238.83763 -121.10026 -308.56127 -491.04679 0 1533900 -491.04697 -491.04697 -3.2905235 -14.113162 9.3152842 -5.0736928 -491.04697 0 1534000 -491.047 -491.047 0.19148108 1.5056208 1.1977518 -2.1289293 -491.047 0 1534100 -491.047 -491.047 -1.0678944 -0.25493695 -1.959513 -0.98923337 -491.047 0 1534200 -491.047 -491.047 -0.26695982 -0.34561793 -0.26875694 -0.18650457 -491.047 0 1534300 -491.047 -491.047 0.00021655211 0.18461154 -0.041657862 -0.14230402 -491.047 0 1534400 -491.047 -491.047 -0.0035110496 -0.0037481932 -0.0054142491 -0.0013707065 -491.047 0 1534500 -491.047 -491.047 -1.7457609e-05 -3.2442936e-05 -3.4710638e-06 -1.6458827e-05 -491.047 0 1534600 -491.047 -491.047 4.0768948e-09 -1.5795968e-08 -2.0535484e-08 4.8562136e-08 -491.047 0 1534700 -491.047 -491.047 -5.0599892e-09 -1.8941175e-08 -6.2657063e-09 1.0026913e-08 -491.047 0 1534713 -491.047 -491.047 -8.5959481e-10 -6.5686849e-10 4.2165524e-09 -6.1384683e-09 -491.047 0 Loop time of 28.0602 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.046786227 -491.04700016 -491.04700016 Force two-norm initial, final = 0.334503 8.24139e-12 Force max component initial, final = 0.244413 4.86247e-12 Final line search alpha, max atom move = 1 4.86247e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.738 | 25.738 | 25.738 | 0.0 | 91.72 Neigh | 0.41666 | 0.41666 | 0.41666 | 0.0 | 1.48 Comm | 0.63474 | 0.63474 | 0.63474 | 0.0 | 2.26 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 0.01 Other | | 1.268 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534713 -491.10129 -491.10129 -111.61465 421.50367 -213.07859 -543.26903 -491.10129 0 1534800 -491.10193 -491.10193 -2.0918947 -9.7441817 -1.5836859 5.0521836 -491.10193 0 1534900 -491.10194 -491.10194 -0.24659268 -0.76056456 -1.7014079 1.7221945 -491.10194 0 1535000 -491.10194 -491.10194 0.37321658 0.44654287 0.21863778 0.45446909 -491.10194 0 1535100 -491.10194 -491.10194 -0.0016834307 0.0020402793 -0.0079200399 0.00082946841 -491.10194 0 1535200 -491.10194 -491.10194 -0.0001749863 -0.00026733844 -0.00036135605 0.0001037356 -491.10194 0 1535300 -491.10194 -491.10194 -2.1265436e-07 -9.6340926e-07 -1.6488927e-06 1.9743389e-06 -491.10194 0 1535400 -491.10194 -491.10194 4.6838198e-08 1.6232004e-07 4.744672e-08 -6.925217e-08 -491.10194 0 1535461 -491.10194 -491.10194 1.9780231e-09 3.4876419e-09 -2.2651973e-09 4.7116247e-09 -491.10194 0 Loop time of 25.2794 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.101292347 -491.10193695 -491.10193695 Force two-norm initial, final = 0.588463 7.82685e-12 Force max component initial, final = 0.430309 3.73218e-12 Final line search alpha, max atom move = 1 3.73218e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.117 | 23.117 | 23.117 | 0.0 | 91.45 Neigh | 0.37426 | 0.37426 | 0.37426 | 0.0 | 1.48 Comm | 0.45537 | 0.45537 | 0.45537 | 0.0 | 1.80 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.042552 | 0.042552 | 0.042552 | 0.0 | 0.17 Other | | 1.29 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535461 -491.17605 -491.17605 -156.20792 582.15576 -306.014 -744.76551 -491.17605 0 1535500 -491.17719 -491.17719 -15.422334 -37.967387 11.85978 -20.159397 -491.17719 0 1535600 -491.17726 -491.17726 -1.4425412 2.3127223 -3.3244265 -3.3159193 -491.17726 0 1535700 -491.17726 -491.17726 0.74332649 0.48199274 0.26402545 1.4839613 -491.17726 0 1535800 -491.17726 -491.17726 -0.62921759 -0.3385794 -0.47524672 -1.0738267 -491.17726 0 1535900 -491.17726 -491.17726 0.011203407 0.010138317 0.005980622 0.017491282 -491.17726 0 1535941 -491.17726 -491.17726 0.00071955938 0.0014127618 -0.00017155037 0.00091746675 -491.17726 0 Loop time of 16.6006 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 = -491.176049286 -491.177257408 -491.177257408 Force two-norm initial, final = 0.811393 2.67306e-06 Force max component initial, final = 0.589866 1.1186e-06 Final line search alpha, max atom move = 1 1.1186e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.279 | 15.279 | 15.279 | 0.0 | 92.04 Neigh | 0.38497 | 0.38497 | 0.38497 | 0.0 | 2.32 Comm | 0.37663 | 0.37663 | 0.37663 | 0.0 | 2.27 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.01 Other | | 0.5587 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535941 -491.26595 -491.26595 -184.05246 720.7484 -389.24184 -883.66395 -491.26595 0 1536000 -491.26765 -491.26765 28.471491 40.390935 -26.473437 71.496975 -491.26765 0 1536100 -491.26769 -491.26769 -0.94813315 -2.4555065 1.9521967 -2.3410897 -491.26769 0 1536200 -491.26769 -491.26769 -0.25028151 -0.39387636 -0.08703128 -0.2699369 -491.26769 0 1536300 -491.26769 -491.26769 -0.039893591 -0.23803648 0.063240719 0.055114993 -491.26769 0 1536400 -491.26769 -491.26769 0.016426732 0.022654228 0.022497381 0.0041285876 -491.26769 0 1536500 -491.26769 -491.26769 -3.3604387e-05 2.1849402e-05 -5.7097261e-06 -0.00011695284 -491.26769 0 1536600 -491.26769 -491.26769 1.897885e-05 2.1677173e-05 3.0604165e-05 4.6552113e-06 -491.26769 0 1536700 -491.26769 -491.26769 7.5321487e-08 3.8149795e-08 8.4906337e-08 1.0290833e-07 -491.26769 0 1536800 -491.26769 -491.26769 3.2106116e-09 8.7253338e-09 -7.3164526e-09 8.2229536e-09 -491.26769 0 1536818 -491.26769 -491.26769 1.1353572e-09 1.62436e-09 -2.8571818e-09 4.6388933e-09 -491.26769 0 Loop time of 29.4742 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 = -491.26594753 -491.26769312 -491.26769312 Force two-norm initial, final = 0.982964 8.04291e-12 Force max component initial, final = 0.699806 3.6741e-12 Final line search alpha, max atom move = 1 3.6741e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.158 | 27.158 | 27.158 | 0.0 | 92.14 Neigh | 0.30974 | 0.30974 | 0.30974 | 0.0 | 1.05 Comm | 0.52064 | 0.52064 | 0.52064 | 0.0 | 1.77 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.022499 | 0.022499 | 0.022499 | 0.0 | 0.08 Other | | 1.463 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 1536818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536818 -491.36398 -491.36398 -202.59302 810.87171 -462.15749 -956.49328 -491.36398 0 1536900 -491.36603 -491.36603 -16.590705 -17.702385 -32.918396 0.84866581 -491.36603 0 1537000 -491.36607 -491.36607 2.5371892 6.6712029 -3.9380982 4.8784629 -491.36607 0 1537100 -491.36607 -491.36607 0.44713072 0.10096893 1.807731 -0.56730781 -491.36607 0 1537200 -491.36607 -491.36607 0.054534651 0.042779329 0.057507784 0.06331684 -491.36607 0 1537300 -491.36607 -491.36607 -0.00011078104 0.00059606663 -0.0011942974 0.00026588763 -491.36607 0 1537400 -491.36607 -491.36607 1.4977034e-07 5.522343e-07 1.2468769e-06 -1.3498002e-06 -491.36607 0 1537500 -491.36607 -491.36607 -2.7556189e-08 -5.5769186e-08 2.5708986e-08 -5.2608365e-08 -491.36607 0 1537528 -491.36607 -491.36607 -1.9137743e-08 -4.7547046e-08 -6.2190138e-09 -3.6471696e-09 -491.36607 0 Loop time of 24.7145 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 = -491.363979598 -491.36606842 -491.36606842 Force two-norm initial, final = 1.08872 3.92958e-11 Force max component initial, final = 0.757394 3.76338e-11 Final line search alpha, max atom move = 1 3.76338e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.898 | 21.898 | 21.898 | 0.0 | 88.60 Neigh | 0.95207 | 0.95207 | 0.95207 | 0.0 | 3.85 Comm | 0.43738 | 0.43738 | 0.43738 | 0.0 | 1.77 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.017962 | 0.017962 | 0.017962 | 0.0 | 0.07 Other | | 1.409 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537528 -491.46102 -491.46102 -200.41393 865.65001 -524.58883 -942.30295 -491.46102 0 1537600 -491.46305 -491.46305 -15.364166 -8.0308319 -41.659597 3.5979296 -491.46305 0 1537700 -491.4631 -491.4631 0.90897366 1.1931781 1.8648318 -0.33108888 -491.4631 0 1537800 -491.4631 -491.4631 -0.81737887 -1.1569525 -0.92805556 -0.36712859 -491.4631 0 1537900 -491.4631 -491.4631 -0.028511275 -0.02833197 -0.027131552 -0.030070303 -491.4631 0 1538000 -491.4631 -491.4631 -1.9810137e-05 2.1005582e-05 1.1362891e-05 -9.1798883e-05 -491.4631 0 1538100 -491.4631 -491.4631 -2.8607784e-09 5.802699e-08 -3.6248998e-08 -3.0360327e-08 -491.4631 0 1538131 -491.4631 -491.4631 -2.5795136e-08 -5.5295082e-08 -2.2614067e-08 5.237423e-10 -491.4631 0 Loop time of 20.9553 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 = -491.461016715 -491.463101138 -491.463101138 Force two-norm initial, final = 1.12362 4.75662e-11 Force max component initial, final = 0.746064 4.37594e-11 Final line search alpha, max atom move = 1 4.37594e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.713 | 18.713 | 18.713 | 0.0 | 89.30 Neigh | 0.82771 | 0.82771 | 0.82771 | 0.0 | 3.95 Comm | 0.34277 | 0.34277 | 0.34277 | 0.0 | 1.64 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.01 Other | | 1.07 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538131 -491.54612 -491.54612 -170.69098 870.83317 -568.2091 -814.697 -491.54612 0 1538200 -491.54774 -491.54774 -38.645284 -81.034591 -2.1675021 -32.73376 -491.54774 0 1538300 -491.54778 -491.54778 1.6504732 3.3713986 -0.90482659 2.4848476 -491.54778 0 1538400 -491.54778 -491.54778 -1.2822147 0.26577038 -2.0824925 -2.029922 -491.54778 0 1538500 -491.54778 -491.54778 0.0090856547 0.18619467 0.0055177904 -0.1644555 -491.54778 0 1538600 -491.54778 -491.54778 0.009682948 0.042833948 0.025501449 -0.039286553 -491.54778 0 1538700 -491.54778 -491.54778 0.026409246 0.099248749 0.014710729 -0.034731742 -491.54778 0 1538800 -491.54778 -491.54778 0.015491624 0.021030531 0.0073892266 0.018055114 -491.54778 0 1538900 -491.54778 -491.54778 1.1331101e-05 7.6847025e-05 0.00012323929 -0.00016609301 -491.54778 0 1539000 -491.54778 -491.54778 1.2077207e-08 2.8760357e-08 -2.7196029e-08 3.4667294e-08 -491.54778 0 1539100 -491.54778 -491.54778 -1.4148036e-08 -1.5280696e-08 -9.6629474e-09 -1.7500463e-08 -491.54778 0 1539200 -491.54778 -491.54778 -7.027255e-09 -6.0549487e-09 -7.0300949e-09 -7.9967214e-09 -491.54778 0 1539205 -491.54778 -491.54778 2.4768435e-09 1.0575396e-09 -1.991299e-09 8.36429e-09 -491.54778 0 Loop time of 36.3509 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.546122471 -491.54777955 -491.54777955 Force two-norm initial, final = 1.06883 8.93838e-12 Force max component initial, final = 0.689395 6.62234e-12 Final line search alpha, max atom move = 1 6.62234e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.324 | 33.324 | 33.324 | 0.0 | 91.67 Neigh | 0.70338 | 0.70338 | 0.70338 | 0.0 | 1.93 Comm | 0.63501 | 0.63501 | 0.63501 | 0.0 | 1.75 Output | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.00 Modify | 0.0025795 | 0.0025795 | 0.0025795 | 0.0 | 0.01 Other | | 1.685 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 1539205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539205 -491.60723 -491.60723 -123.4524 804.12366 -587.04797 -587.4329 -491.60723 0 1539300 -491.60817 -491.60817 10.155599 16.98202 23.613809 -10.129033 -491.60817 0 1539400 -491.60818 -491.60818 3.2233742 8.1442116 -0.50365304 2.029564 -491.60818 0 1539500 -491.60818 -491.60818 -0.5212856 0.11678807 -0.97255702 -0.70808784 -491.60818 0 1539600 -491.60818 -491.60818 0.00054686696 -7.345762e-05 0.0054563148 -0.0037422563 -491.60818 0 1539700 -491.60818 -491.60818 7.7241768e-06 -5.1886865e-06 -8.1691226e-06 3.653034e-05 -491.60818 0 1539800 -491.60818 -491.60818 1.0085593e-07 1.4080132e-07 7.8486388e-08 8.328008e-08 -491.60818 0 1539837 -491.60818 -491.60818 1.3104227e-08 2.5089729e-08 1.8473584e-08 -4.2506322e-09 -491.60818 0 Loop time of 21.4735 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 = -491.607228164 -491.60817772 -491.60817772 Force two-norm initial, final = 0.928941 2.61553e-11 Force max component initial, final = 0.63652 1.98521e-11 Final line search alpha, max atom move = 1 1.98521e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.62 | 19.62 | 19.62 | 0.0 | 91.37 Neigh | 0.53099 | 0.53099 | 0.53099 | 0.0 | 2.47 Comm | 0.39803 | 0.39803 | 0.39803 | 0.0 | 1.85 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.01 Other | | 0.9223 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 1539837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539837 -491.63274 -491.63274 -49.60299 678.15595 -581.11518 -245.84974 -491.63274 0 1539900 -491.63304 -491.63304 -5.3237135 -8.2346724 7.4310645 -15.167533 -491.63304 0 1540000 -491.63304 -491.63304 -3.4832199 -0.57102963 -4.5138042 -5.3648259 -491.63304 0 1540100 -491.63304 -491.63304 0.035390236 -0.41914235 0.57823266 -0.052919594 -491.63304 0 1540200 -491.63304 -491.63304 0.002814881 -0.00021167899 0.05916831 -0.050511988 -491.63304 0 1540300 -491.63304 -491.63304 8.1560073e-06 4.1852175e-05 1.139333e-05 -2.8777483e-05 -491.63304 0 1540400 -491.63304 -491.63304 5.6220289e-09 -2.5291302e-09 2.7860611e-09 1.6609156e-08 -491.63304 0 1540454 -491.63304 -491.63304 4.8887241e-09 1.6291663e-08 -8.3728233e-09 6.7473331e-09 -491.63304 0 Loop time of 20.7683 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.632744281 -491.63304187 -491.63304187 Force two-norm initial, final = 0.736804 6.30963e-11 Force max component initial, final = 0.536769 1.71781e-11 Final line search alpha, max atom move = 1 1.71781e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.176 | 19.176 | 19.176 | 0.0 | 92.33 Neigh | 0.31158 | 0.31158 | 0.31158 | 0.0 | 1.50 Comm | 0.48006 | 0.48006 | 0.48006 | 0.0 | 2.31 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.01 Other | | 0.7989 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 1540454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540454 -491.61369 -491.61369 42.04804 495.31262 -552.68821 183.51971 -491.61369 0 1540500 -491.61388 -491.61388 -17.286344 1.3513084 -25.741229 -27.469111 -491.61388 0 1540600 -491.61388 -491.61388 -0.48180535 -2.2993765 -1.1149369 1.9688973 -491.61388 0 1540700 -491.61388 -491.61388 -0.22515058 0.011113545 0.96152837 -1.6480937 -491.61388 0 1540800 -491.61388 -491.61388 -0.19133858 -0.95152618 -0.21525031 0.59276075 -491.61388 0 1540900 -491.61388 -491.61388 -0.17269143 -0.4628436 0.14471728 -0.19994797 -491.61388 0 1541000 -491.61388 -491.61388 -0.043666278 -0.017432502 0.0078941004 -0.12146043 -491.61388 0 1541100 -491.61388 -491.61388 -0.035069686 -0.10364688 0.023203772 -0.024765951 -491.61388 0 1541200 -491.61388 -491.61388 0.00011422408 -0.00042832585 0.0005207527 0.00025024539 -491.61388 0 1541300 -491.61388 -491.61388 1.175744e-06 1.0842652e-06 1.1673042e-06 1.2756626e-06 -491.61388 0 1541400 -491.61388 -491.61388 -1.5586276e-09 7.50529e-09 -1.0884497e-08 -1.2966756e-09 -491.61388 0 1541462 -491.61388 -491.61388 -1.7434999e-09 -3.8935538e-09 3.0792479e-09 -4.4161938e-09 -491.61388 0 Loop time of 33.8609 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 = -491.61368874 -491.613882834 -491.613882834 Force two-norm initial, final = 0.608148 6.36751e-12 Force max component initial, final = 0.437447 3.49529e-12 Final line search alpha, max atom move = 1 3.49529e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.304 | 31.304 | 31.304 | 0.0 | 92.45 Neigh | 0.29135 | 0.29135 | 0.29135 | 0.0 | 0.86 Comm | 0.68093 | 0.68093 | 0.68093 | 0.0 | 2.01 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.0024958 | 0.0024958 | 0.0024958 | 0.0 | 0.01 Other | | 1.582 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9243 ave 9243 max 9243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 1541462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541462 -491.54582 -491.54582 136.0688 257.54683 -498.03229 648.69186 -491.54582 0 1541500 -491.54678 -491.54678 -28.375749 -82.032226 12.994454 -16.089474 -491.54678 0 1541600 -491.54683 -491.54683 1.3300157 -0.050349098 1.3206073 2.719789 -491.54683 0 1541700 -491.54683 -491.54683 -0.63599919 -1.622071 1.9734813 -2.2594079 -491.54683 0 1541800 -491.54683 -491.54683 0.30826453 -0.62908105 0.87246353 0.6814111 -491.54683 0 1541900 -491.54683 -491.54683 0.034647223 -0.096862874 0.15011939 0.050685152 -491.54683 0 1542000 -491.54683 -491.54683 0.0020900376 0.0046742424 0.0071931477 -0.0055972774 -491.54683 0 1542100 -491.54683 -491.54683 -7.1137808e-05 -4.5205434e-05 -3.0780375e-05 -0.00013742762 -491.54683 0 1542200 -491.54683 -491.54683 5.439894e-07 6.6849365e-07 4.6809368e-07 4.9538086e-07 -491.54683 0 1542300 -491.54683 -491.54683 -1.4331796e-08 5.5728894e-09 -6.9879397e-09 -4.1580337e-08 -491.54683 0 1542400 -491.54683 -491.54683 6.6953258e-09 6.2278039e-10 8.7354088e-09 1.0727788e-08 -491.54683 0 1542498 -491.54683 -491.54683 -1.0564902e-09 -2.2608449e-09 3.7358391e-09 -4.6444648e-09 -491.54683 0 Loop time of 35.1176 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.545824112 -491.54683243 -491.54683243 Force two-norm initial, final = 0.702689 7.29175e-12 Force max component initial, final = 0.513445 3.6758e-12 Final line search alpha, max atom move = 1 3.6758e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.126 | 32.126 | 32.126 | 0.0 | 91.48 Neigh | 0.55334 | 0.55334 | 0.55334 | 0.0 | 1.58 Comm | 0.63341 | 0.63341 | 0.63341 | 0.0 | 1.80 Output | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.00 Modify | 0.022925 | 0.022925 | 0.022925 | 0.0 | 0.07 Other | | 1.781 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 1542498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542498 -491.4311 -491.4311 237.17948 11.548871 -424.52981 1124.5194 -491.4311 0 1542500 -491.43135 -491.43135 248.30005 304.23481 436.75314 3.9121953 -491.43135 0 1542600 -491.43382 -491.43382 -10.585819 0.0025933789 -17.588496 -14.171555 -491.43382 0 1542700 -491.43383 -491.43383 -1.710957 3.0401289 -3.9554057 -4.2175942 -491.43383 0 1542800 -491.43384 -491.43384 -0.44703548 -0.45557417 -0.069334638 -0.81619764 -491.43384 0 1542900 -491.43384 -491.43384 -0.010264051 -0.062929422 0.03529017 -0.0031529016 -491.43384 0 1543000 -491.43384 -491.43384 0.00028389854 0.00030069619 0.00048363966 6.7359772e-05 -491.43384 0 1543100 -491.43384 -491.43384 5.0180568e-05 -1.7522842e-06 7.1846332e-05 8.0447655e-05 -491.43384 0 1543153 -491.43384 -491.43384 -1.3030649e-05 -5.4775387e-06 -1.9934794e-05 -1.3679613e-05 -491.43384 0 Loop time of 22.7037 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 = -491.431095864 -491.433835119 -491.433835119 Force two-norm initial, final = 1.00002 2.03975e-08 Force max component initial, final = 0.890136 1.57838e-08 Final line search alpha, max atom move = 1 1.57838e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.379 | 20.379 | 20.379 | 0.0 | 89.76 Neigh | 0.76361 | 0.76361 | 0.76361 | 0.0 | 3.36 Comm | 0.42607 | 0.42607 | 0.42607 | 0.0 | 1.88 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.01 Other | | 1.133 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543153 -491.27709 -491.27709 325.89032 -226.75864 -342.56065 1546.9902 -491.27709 0 1543200 -491.28185 -491.28185 -11.579099 -14.434224 39.589189 -59.89226 -491.28185 0 1543300 -491.28204 -491.28204 5.2518985 -11.001736 19.899496 6.8579356 -491.28204 0 1543400 -491.28204 -491.28204 0.024840945 -1.3683981 2.8081956 -1.3652747 -491.28204 0 1543500 -491.28204 -491.28204 0.012752252 -0.012590904 0.041150575 0.0096970849 -491.28204 0 1543600 -491.28204 -491.28204 0.0008575014 -0.0052375628 0.0084558649 -0.00064579793 -491.28204 0 1543700 -491.28204 -491.28204 0.00025941586 0.00021890238 2.6672439e-06 0.00055667795 -491.28204 0 1543800 -491.28204 -491.28204 2.3998353e-07 -2.7678936e-06 2.3764133e-06 1.1114308e-06 -491.28204 0 1543900 -491.28204 -491.28204 2.0262581e-07 4.2234376e-07 2.8139747e-07 -9.586379e-08 -491.28204 0 1543962 -491.28204 -491.28204 2.5769259e-08 2.2698473e-08 5.9545431e-09 4.8654762e-08 -491.28204 0 Loop time of 27.9913 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.277091482 -491.282043875 -491.282043875 Force two-norm initial, final = 1.33415 4.29284e-11 Force max component initial, final = 1.22472 3.85115e-11 Final line search alpha, max atom move = 1 3.85115e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.301 | 25.301 | 25.301 | 0.0 | 90.39 Neigh | 0.96002 | 0.96002 | 0.96002 | 0.0 | 3.43 Comm | 0.43132 | 0.43132 | 0.43132 | 0.0 | 1.54 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 0.01 Other | | 1.297 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 91 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543962 -491.09529 -491.09529 389.29938 -435.28271 -264.97088 1868.1517 -491.09529 0 1544000 -491.10196 -491.10196 -23.869113 -17.050943 -12.860764 -41.695632 -491.10196 0 1544100 -491.10226 -491.10226 12.355546 18.415208 7.0508027 11.600629 -491.10226 0 1544200 -491.10227 -491.10227 0.55281152 2.177825 1.5240936 -2.043484 -491.10227 0 1544300 -491.10227 -491.10227 1.3206401 1.7951149 2.7806419 -0.61383644 -491.10227 0 1544400 -491.10227 -491.10227 -0.0014196514 -0.006943429 0.00060586953 0.0020786054 -491.10227 0 1544443 -491.10227 -491.10227 0.0052416853 0.0064694825 0.0094892644 -0.00023369109 -491.10227 0 Loop time of 16.9823 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.095292831 -491.102269247 -491.102269247 Force two-norm initial, final = 1.61256 9.50525e-06 Force max component initial, final = 1.47926 7.51571e-06 Final line search alpha, max atom move = 1 7.51571e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.033 | 15.033 | 15.033 | 0.0 | 88.52 Neigh | 0.69197 | 0.69197 | 0.69197 | 0.0 | 4.07 Comm | 0.42025 | 0.42025 | 0.42025 | 0.0 | 2.47 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.01 Other | | 0.8358 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544443 -490.89847 -490.89847 427.34319 -590.52445 -193.71275 2066.2668 -490.89847 0 1544500 -490.90647 -490.90647 -7.2129283 -63.297391 48.607612 -6.9490065 -490.90647 0 1544600 -490.90675 -490.90675 -0.9492547 -7.2514071 9.6515665 -5.2479235 -490.90675 0 1544700 -490.90675 -490.90675 -0.74666521 -1.6147311 -0.043181756 -0.58208277 -490.90675 0 1544800 -490.90675 -490.90675 0.0057700251 0.11754598 -0.032109301 -0.068126602 -490.90675 0 1544900 -490.90675 -490.90675 0.0040795454 -0.011436315 0.097738166 -0.074063215 -490.90675 0 1545000 -490.90675 -490.90675 0.0028193633 0.00059294953 -0.001945744 0.0098108843 -490.90675 0 1545100 -490.90675 -490.90675 -0.00042625153 -0.00030901478 -0.00032581172 -0.00064392809 -490.90675 0 1545200 -490.90675 -490.90675 4.3732e-07 5.9211736e-06 -5.079187e-06 4.6997341e-07 -490.90675 0 1545300 -490.90675 -490.90675 1.1533116e-09 3.9797087e-09 -1.7574568e-08 1.7054794e-08 -490.90675 0 1545315 -490.90675 -490.90675 -9.0253689e-09 -1.0749861e-09 -1.9444714e-09 -2.4056649e-08 -490.90675 0 Loop time of 29.8824 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 = -490.898469107 -490.90675006 -490.90675006 Force two-norm initial, final = 1.79457 2.09733e-11 Force max component initial, final = 1.63651 1.90492e-11 Final line search alpha, max atom move = 1 1.90492e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.084 | 27.084 | 27.084 | 0.0 | 90.64 Neigh | 0.72554 | 0.72554 | 0.72554 | 0.0 | 2.43 Comm | 0.64417 | 0.64417 | 0.64417 | 0.0 | 2.16 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.0020492 | 0.0020492 | 0.0020492 | 0.0 | 0.01 Other | | 1.426 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545315 -490.69863 -490.69863 443.76656 -682.17348 -132.94424 2146.4174 -490.69863 0 1545400 -490.70722 -490.70722 -3.3790571 -21.918304 11.912102 -0.13096935 -490.70722 0 1545500 -490.70728 -490.70728 1.5752627 0.055729449 1.5096272 3.1604315 -490.70728 0 1545600 -490.70728 -490.70728 2.4131694 1.4159601 0.6303542 5.1931938 -490.70728 0 1545700 -490.70728 -490.70728 0.56961257 0.44875513 -0.11630639 1.376389 -490.70728 0 1545800 -490.70728 -490.70728 0.0016886673 0.012272204 0.038713626 -0.045919828 -490.70728 0 1545900 -490.70728 -490.70728 0.0033767456 0.0043251229 0.0033214199 0.0024836939 -490.70728 0 1546000 -490.70728 -490.70728 3.8626529e-06 3.4674768e-05 -3.7592546e-06 -1.9327554e-05 -490.70728 0 1546100 -490.70728 -490.70728 8.1458087e-09 1.0224929e-08 6.0608974e-09 8.1515992e-09 -490.70728 0 1546120 -490.70728 -490.70728 -7.4054414e-09 -5.14659e-09 -7.7646038e-09 -9.3051305e-09 -490.70728 0 Loop time of 27.6815 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.698629261 -490.707284518 -490.707284518 Force two-norm initial, final = 1.87384 1.08778e-11 Force max component initial, final = 1.70045 7.37031e-12 Final line search alpha, max atom move = 1 7.37031e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.319 | 25.319 | 25.319 | 0.0 | 91.46 Neigh | 0.66338 | 0.66338 | 0.66338 | 0.0 | 2.40 Comm | 0.49407 | 0.49407 | 0.49407 | 0.0 | 1.78 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.0019155 | 0.0019155 | 0.0019155 | 0.0 | 0.01 Other | | 1.203 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546120 -490.50594 -490.50594 434.36233 -724.46317 -84.932014 2112.4822 -490.50594 0 1546200 -490.51394 -490.51394 -58.255595 -29.014083 -1.278755 -144.47395 -490.51394 0 1546300 -490.51409 -490.51409 7.7276304 9.9366858 10.76067 2.4855356 -490.51409 0 1546400 -490.51409 -490.51409 -0.34406028 -0.52771511 -0.55716487 0.052699143 -490.51409 0 1546500 -490.51409 -490.51409 0.10457054 0.012264398 0.19024216 0.11120507 -490.51409 0 1546600 -490.51409 -490.51409 9.6946887e-05 0.00010400572 6.5748143e-05 0.0001210868 -490.51409 0 1546668 -490.51409 -490.51409 2.5620603e-06 -9.0356347e-06 1.5549704e-05 1.1721116e-06 -490.51409 0 Loop time of 19.3566 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.505938574 -490.514087125 -490.514087125 Force two-norm initial, final = 1.85367 1.4596e-08 Force max component initial, final = 1.67404 1.2325e-08 Final line search alpha, max atom move = 1 1.2325e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.106 | 17.106 | 17.106 | 0.0 | 88.37 Neigh | 0.99661 | 0.99661 | 0.99661 | 0.0 | 5.15 Comm | 0.3513 | 0.3513 | 0.3513 | 0.0 | 1.81 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.01 Other | | 0.901 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546668 -490.32841 -490.32841 403.91697 -710.113 -53.135272 1974.9992 -490.32841 0 1546700 -490.33496 -490.33496 1.8064006 104.72275 -36.874116 -62.429433 -490.33496 0 1546800 -490.33539 -490.33539 0.54179471 0.49785603 0.7753577 0.3521704 -490.33539 0 1546900 -490.33539 -490.33539 0.9440285 1.436949 -0.28205326 1.6771898 -490.33539 0 1547000 -490.33539 -490.33539 -0.029027708 0.022513708 0.067059917 -0.17665675 -490.33539 0 1547100 -490.33539 -490.33539 -0.00035192201 -0.00049286755 -0.00047348222 -8.9416245e-05 -490.33539 0 1547200 -490.33539 -490.33539 1.7623347e-08 8.9327452e-08 4.3979322e-07 -4.7625063e-07 -490.33539 0 1547300 -490.33539 -490.33539 -4.8440276e-09 2.3295067e-09 -2.2129669e-08 5.2680797e-09 -490.33539 0 1547354 -490.33539 -490.33539 1.2064833e-08 3.5299179e-08 -1.3980159e-09 2.2933357e-09 -490.33539 0 Loop time of 23.5138 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.328410724 -490.335394592 -490.335394592 Force two-norm initial, final = 1.73981 3.86833e-11 Force max component initial, final = 1.56554 2.7995e-11 Final line search alpha, max atom move = 1 2.7995e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.462 | 21.462 | 21.462 | 0.0 | 91.27 Neigh | 0.47707 | 0.47707 | 0.47707 | 0.0 | 2.03 Comm | 0.37783 | 0.37783 | 0.37783 | 0.0 | 1.61 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.09 Other | | 1.175 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547354 -490.17202 -490.17202 356.67917 -658.63886 -31.327957 1760.0043 -490.17202 0 1547400 -490.17722 -490.17722 49.580792 87.868575 -27.169375 88.043176 -490.17722 0 1547500 -490.17747 -490.17747 1.0145545 8.6332174 -3.7782725 -1.8112814 -490.17747 0 1547600 -490.17748 -490.17748 1.1036149 0.72113025 3.6208154 -1.0311008 -490.17748 0 1547700 -490.17748 -490.17748 1.4971617 0.23012142 1.3619971 2.8993667 -490.17748 0 1547800 -490.17748 -490.17748 -0.17973065 -0.60237406 -0.08229979 0.1454819 -490.17748 0 1547900 -490.17748 -490.17748 -0.0076553481 -0.015860018 -0.0070952167 -1.0810071e-05 -490.17748 0 1548000 -490.17748 -490.17748 -0.0024355456 -0.0057123005 -0.0066536947 0.0050593583 -490.17748 0 Loop time of 22.8015 on 1 procs for 646 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.17202162 -490.177477505 -490.177477505 Force two-norm initial, final = 1.55626 8.12471e-06 Force max component initial, final = 1.3955 5.27662e-06 Final line search alpha, max atom move = 1 5.27662e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.505 | 20.505 | 20.505 | 0.0 | 89.93 Neigh | 0.52506 | 0.52506 | 0.52506 | 0.0 | 2.30 Comm | 0.55035 | 0.55035 | 0.55035 | 0.0 | 2.41 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 0.01 Other | | 1.219 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 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 : 1548000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548000 -490.04105 -490.04105 301.97679 -567.16157 -15.001286 1488.0932 -490.04105 0 1548100 -490.04489 -490.04489 -6.1611635 -6.7557067 13.956229 -25.684012 -490.04489 0 1548200 -490.04491 -490.04491 -0.53443339 -0.71304048 1.7486932 -2.6389529 -490.04491 0 1548300 -490.04491 -490.04491 1.1368601 1.9758746 -0.87573828 2.3104441 -490.04491 0 1548400 -490.04491 -490.04491 0.20815973 0.34298475 0.78027869 -0.49878426 -490.04491 0 1548500 -490.04491 -490.04491 -0.023879118 -0.086911569 -0.16050515 0.17577936 -490.04491 0 1548600 -490.04491 -490.04491 0.014162001 0.057136853 -0.0078320153 -0.0068188357 -490.04491 0 1548700 -490.04491 -490.04491 -0.0017160756 -0.0048908053 -0.00095942847 0.00070200709 -490.04491 0 1548734 -490.04491 -490.04491 -3.7752592e-05 -0.00011460673 0.00013671347 -0.00013536452 -490.04491 0 Loop time of 26.6571 on 1 procs for 734 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.041052168 -490.044906924 -490.044906924 Force two-norm initial, final = 1.31793 2.67033e-06 Force max component initial, final = 1.1802 7.88935e-07 Final line search alpha, max atom move = 1 7.88935e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.17 | 24.17 | 24.17 | 0.0 | 90.67 Neigh | 0.70859 | 0.70859 | 0.70859 | 0.0 | 2.66 Comm | 0.44506 | 0.44506 | 0.44506 | 0.0 | 1.67 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.022196 | 0.022196 | 0.022196 | 0.0 | 0.08 Other | | 1.311 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548734 -489.93849 -489.93849 238.27707 -453.03283 -6.2747361 1174.1388 -489.93849 0 1548800 -489.94083 -489.94083 5.0283689 -4.3762579 11.427555 8.0338092 -489.94083 0 1548900 -489.94087 -489.94087 -4.1406863 -10.91651 -6.310718 4.8051696 -489.94087 0 1549000 -489.94088 -489.94088 -0.18016291 -2.0576998 1.485183 0.032028096 -489.94088 0 1549100 -489.94088 -489.94088 0.048076034 -0.023543466 -0.14980628 0.31757785 -489.94088 0 1549200 -489.94088 -489.94088 0.0013881516 -0.0066944582 0.0068336381 0.004025275 -489.94088 0 1549229 -489.94088 -489.94088 -0.00040980049 0.0002604476 -0.00020011878 -0.0012897303 -489.94088 0 Loop time of 18.3643 on 1 procs for 495 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.938494661 -489.940876564 -489.940876564 Force two-norm initial, final = 1.04102 1.06289e-06 Force max component initial, final = 0.931405 1.02303e-06 Final line search alpha, max atom move = 1 1.02303e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.169 | 16.169 | 16.169 | 0.0 | 88.05 Neigh | 0.93763 | 0.93763 | 0.93763 | 0.0 | 5.11 Comm | 0.43974 | 0.43974 | 0.43974 | 0.0 | 2.39 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.01 Other | | 0.8162 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549229 -489.8663 -489.8663 167.9683 -322.37437 -2.0530703 828.33234 -489.8663 0 1549300 -489.86747 -489.86747 -0.73725768 -18.662778 8.2989523 8.1520529 -489.86747 0 1549400 -489.86749 -489.86749 -0.9291515 0.32245244 -5.0303499 1.9204429 -489.86749 0 1549500 -489.86749 -489.86749 -0.068610771 -0.0069592674 -0.064225914 -0.13464713 -489.86749 0 1549600 -489.86749 -489.86749 -0.00023652683 -0.002132858 -0.0018346355 0.0032579131 -489.86749 0 1549700 -489.86749 -489.86749 0.0010083331 0.00045099524 0.0016930797 0.00088092433 -489.86749 0 1549800 -489.86749 -489.86749 1.3383576e-06 2.1215035e-06 1.3000142e-06 5.935552e-07 -489.86749 0 1549837 -489.86749 -489.86749 3.2870792e-08 1.6853298e-08 7.5007858e-08 6.7512203e-09 -489.86749 0 Loop time of 21.9055 on 1 procs for 608 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.866299401 -489.867491485 -489.867491485 Force two-norm initial, final = 0.735275 1.4763e-10 Force max component initial, final = 0.657202 5.95166e-11 Final line search alpha, max atom move = 1 5.95166e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.819 | 19.819 | 19.819 | 0.0 | 90.47 Neigh | 0.44432 | 0.44432 | 0.44432 | 0.0 | 2.03 Comm | 0.53117 | 0.53117 | 0.53117 | 0.0 | 2.42 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.01 Other | | 1.11 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 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 : 1549837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549837 -489.82567 -489.82567 93.228426 -184.17982 -0.77764003 464.64274 -489.82567 0 1549900 -489.82605 -489.82605 -3.7780164 -3.1481076 -3.7627756 -4.4231661 -489.82605 0 1550000 -489.82606 -489.82606 -0.86908326 2.6372485 -0.65920762 -4.5852907 -489.82606 0 1550100 -489.82606 -489.82606 -0.03818272 -0.012306684 -0.049651569 -0.052589907 -489.82606 0 1550200 -489.82606 -489.82606 -0.0001019434 0.00046611859 -0.004703894 0.0039319452 -489.82606 0 1550300 -489.82606 -489.82606 3.5903472e-05 2.8677101e-05 2.8531695e-05 5.0501621e-05 -489.82606 0 1550400 -489.82606 -489.82606 -8.697877e-08 -2.4696179e-08 7.4714001e-08 -3.1095413e-07 -489.82606 0 1550500 -489.82606 -489.82606 6.3612216e-10 -4.5790453e-09 1.3203169e-08 -6.7157574e-09 -489.82606 0 1550590 -489.82606 -489.82606 -1.2822603e-09 7.1752088e-11 -1.9073701e-09 -2.0111627e-09 -489.82606 0 Loop time of 26.8204 on 1 procs for 753 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.825668994 -489.826060636 -489.826060636 Force two-norm initial, final = 0.414029 3.35971e-12 Force max component initial, final = 0.368695 1.59582e-12 Final line search alpha, max atom move = 1 1.59582e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.571 | 24.571 | 24.571 | 0.0 | 91.61 Neigh | 0.36302 | 0.36302 | 0.36302 | 0.0 | 1.35 Comm | 0.5695 | 0.5695 | 0.5695 | 0.0 | 2.12 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 0.01 Other | | 1.315 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70946 ave 70946 max 70946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70946 Ave neighs/atom = 611.603 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 : 1550590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550590 -489.8172 -489.8172 20.415231 -37.156711 -0.35528563 98.75769 -489.8172 0 1550600 -489.81723 -489.81723 8.1584719 10.608291 4.7721084 9.0950167 -489.81723 0 1550700 -489.81724 -489.81724 0.66095447 -0.60729908 2.7916887 -0.2015262 -489.81724 0 1550800 -489.81724 -489.81724 0.78107123 -0.27928312 2.0939579 0.52853894 -489.81724 0 1550900 -489.81724 -489.81724 0.16948752 -0.22003872 0.38630862 0.34219266 -489.81724 0 1551000 -489.81724 -489.81724 0.017402752 0.046771796 -0.0024595236 0.0078959839 -489.81724 0 1551100 -489.81724 -489.81724 0.00010598158 -7.8166846e-05 4.5222921e-05 0.00035088865 -489.81724 0 1551200 -489.81724 -489.81724 0.00011492294 0.00010845059 7.9967621e-05 0.00015635061 -489.81724 0 1551217 -489.81724 -489.81724 -2.7212351e-05 -2.1808579e-05 -1.9261317e-05 -4.0567158e-05 -489.81724 0 Loop time of 22.1196 on 1 procs for 627 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.817202753 -489.817237993 -489.817237993 Force two-norm initial, final = 0.091016 5.07589e-08 Force max component initial, final = 0.0783699 3.21922e-08 Final line search alpha, max atom move = 1 3.21922e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.6 | 20.6 | 20.6 | 0.0 | 93.13 Neigh | 0.17849 | 0.17849 | 0.17849 | 0.0 | 0.81 Comm | 0.35702 | 0.35702 | 0.35702 | 0.0 | 1.61 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.01 Other | | 0.9819 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551217 -489.841 -489.841 -52.821158 105.73765 -1.301914 -262.89921 -489.841 0 1551300 -489.84114 -489.84114 -1.4422884 -8.1691358 2.4865327 1.355738 -489.84114 0 1551400 -489.84114 -489.84114 -0.30140892 0.30533655 -0.3440369 -0.86552641 -489.84114 0 1551500 -489.84114 -489.84114 -0.0051408609 -0.0049005597 -0.00092511857 -0.0095969044 -489.84114 0 1551600 -489.84114 -489.84114 0.0016817299 0.0051625858 0.0018898348 -0.002007231 -489.84114 0 1551700 -489.84114 -489.84114 7.6662015e-08 9.9656668e-08 1.2204066e-07 8.2887161e-09 -489.84114 0 1551800 -489.84114 -489.84114 7.7242486e-08 8.1970833e-08 1.1491055e-07 3.4846073e-08 -489.84114 0 1551846 -489.84114 -489.84114 -9.6714397e-09 -7.9029917e-09 -8.241023e-09 -1.2870304e-08 -489.84114 0 Loop time of 22.3166 on 1 procs for 629 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 = -489.84100357 -489.841143671 -489.841143671 Force two-norm initial, final = 0.235679 1.71595e-11 Force max component initial, final = 0.208629 1.02136e-11 Final line search alpha, max atom move = 1 1.02136e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.398 | 20.398 | 20.398 | 0.0 | 91.40 Neigh | 0.33796 | 0.33796 | 0.33796 | 0.0 | 1.51 Comm | 0.32476 | 0.32476 | 0.32476 | 0.0 | 1.46 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0015337 | 0.0015337 | 0.0015337 | 0.0 | 0.01 Other | | 1.254 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70994 ave 70994 max 70994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70994 Ave neighs/atom = 612.017 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551846 -489.89675 -489.89675 -125.79358 247.14954 -1.6154405 -622.91483 -489.89675 0 1551900 -489.89741 -489.89741 3.5309152 -1.7584443 6.057951 6.2932388 -489.89741 0 1552000 -489.89744 -489.89744 -0.038790842 0.082843329 -3.1993861 3.0001703 -489.89744 0 1552100 -489.89744 -489.89744 0.18471735 0.057823757 0.40477339 0.091554904 -489.89744 0 1552200 -489.89744 -489.89744 -0.008443312 -0.0078380293 -0.0098378354 -0.0076540712 -489.89744 0 1552300 -489.89744 -489.89744 1.747987e-05 0.00014274347 4.0984961e-05 -0.00013128882 -489.89744 0 1552400 -489.89744 -489.89744 -1.0697399e-07 1.3589208e-07 2.2154333e-07 -6.7835739e-07 -489.89744 0 1552471 -489.89744 -489.89744 -6.8944765e-09 3.1161124e-08 -3.6202442e-08 -1.5642112e-08 -489.89744 0 Loop time of 22.4972 on 1 procs for 625 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.896746019 -489.897443254 -489.897443254 Force two-norm initial, final = 0.554217 5.19632e-11 Force max component initial, final = 0.494306 2.87262e-11 Final line search alpha, max atom move = 1 2.87262e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.49 | 20.49 | 20.49 | 0.0 | 91.08 Neigh | 0.59455 | 0.59455 | 0.59455 | 0.0 | 2.64 Comm | 0.4179 | 0.4179 | 0.4179 | 0.0 | 1.86 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.022942 | 0.022942 | 0.022942 | 0.0 | 0.10 Other | | 0.971 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 612.224 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 : 1552471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552471 -489.98351 -489.98351 -191.76877 377.15253 1.4111783 -953.87001 -489.98351 0 1552500 -489.98498 -489.98498 -134.98727 -25.886159 -120.16292 -258.91275 -489.98498 0 1552600 -489.98516 -489.98516 -7.1389004 9.9275705 -16.054804 -15.289467 -489.98516 0 1552700 -489.98516 -489.98516 -2.0715837 -4.093435 -4.5779358 2.4566195 -489.98516 0 1552800 -489.98516 -489.98516 1.0121693 -0.77137678 1.7838324 2.0240522 -489.98516 0 1552900 -489.98516 -489.98516 -0.11867212 -0.035000642 -0.15061452 -0.17040118 -489.98516 0 1553000 -489.98516 -489.98516 -0.098338936 -0.055584813 0.020793327 -0.26022532 -489.98516 0 1553100 -489.98516 -489.98516 -0.010189738 -0.0045886231 0.0020200566 -0.028000647 -489.98516 0 1553200 -489.98516 -489.98516 -0.025021464 -0.066531013 0.014124738 -0.022658118 -489.98516 0 1553300 -489.98516 -489.98516 -7.9109754e-06 -2.0588511e-06 -4.6015228e-05 2.4341153e-05 -489.98516 0 1553400 -489.98516 -489.98516 -2.2628723e-09 6.4266471e-08 1.1064199e-08 -8.2119287e-08 -489.98516 0 1553407 -489.98516 -489.98516 2.316055e-08 3.8665464e-08 -2.0963475e-08 5.1779662e-08 -489.98516 0 Loop time of 33.7551 on 1 procs for 936 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.983512155 -489.985162765 -489.985162765 Force two-norm initial, final = 0.848342 5.5567e-11 Force max component initial, final = 0.75686 4.10875e-11 Final line search alpha, max atom move = 1 4.10875e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.709 | 30.709 | 30.709 | 0.0 | 90.98 Neigh | 0.81629 | 0.81629 | 0.81629 | 0.0 | 2.42 Comm | 0.75458 | 0.75458 | 0.75458 | 0.0 | 2.24 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.022706 | 0.022706 | 0.022706 | 0.0 | 0.07 Other | | 1.452 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71038 ave 71038 max 71038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71038 Ave neighs/atom = 612.397 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553407 -490.09977 -490.09977 -253.8218 489.30172 9.2273177 -1259.9944 -490.09977 0 1553500 -490.10267 -490.10267 7.3602302 31.920003 1.4461584 -11.285471 -490.10267 0 1553600 -490.10269 -490.10269 0.79283966 -2.7644752 3.1520104 1.9909837 -490.10269 0 1553700 -490.10269 -490.10269 -0.69117677 -1.5929391 -1.2042123 0.72362111 -490.10269 0 1553800 -490.10269 -490.10269 -0.17068042 -0.13026779 -0.11822974 -0.26354373 -490.10269 0 1553900 -490.10269 -490.10269 -0.0018818892 -0.0056638684 0.0023280044 -0.0023098036 -490.10269 0 1554000 -490.10269 -490.10269 -4.6303272e-07 1.2916609e-06 -7.1290871e-06 4.4483281e-06 -490.10269 0 1554100 -490.10269 -490.10269 -1.2508728e-06 -5.4988311e-07 -1.673029e-06 -1.5297062e-06 -490.10269 0 1554136 -490.10269 -490.10269 -8.448593e-08 -3.170725e-08 -7.6890934e-08 -1.448596e-07 -490.10269 0 Loop time of 26.4071 on 1 procs for 729 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.099768208 -490.102690685 -490.102690685 Force two-norm initial, final = 1.11824 1.914e-10 Force max component initial, final = 0.999611 1.14933e-10 Final line search alpha, max atom move = 1 1.14933e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.896 | 23.896 | 23.896 | 0.0 | 90.49 Neigh | 0.91433 | 0.91433 | 0.91433 | 0.0 | 3.46 Comm | 0.51299 | 0.51299 | 0.51299 | 0.0 | 1.94 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.01 Other | | 1.081 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554136 -490.24301 -490.24301 -311.95441 578.86081 21.269276 -1535.9933 -490.24301 0 1554200 -490.24726 -490.24726 63.426631 94.875442 33.668112 61.736339 -490.24726 0 1554300 -490.24741 -490.24741 2.1613467 3.3420102 1.707981 1.4340488 -490.24741 0 1554400 -490.24741 -490.24741 0.26301931 -0.66658927 0.33954419 1.116103 -490.24741 0 1554500 -490.24741 -490.24741 0.14622895 -1.4619169 0.65069406 1.2499097 -490.24741 0 1554600 -490.24741 -490.24741 0.0025561093 -0.051119075 0.071110995 -0.012323592 -490.24741 0 1554700 -490.24741 -490.24741 5.8573911e-06 -5.8553946e-05 -3.1704445e-05 0.00010783056 -490.24741 0 1554800 -490.24741 -490.24741 1.0952311e-07 1.9288228e-06 1.0498582e-06 -2.6501116e-06 -490.24741 0 1554900 -490.24741 -490.24741 -1.9900256e-08 -5.4208728e-08 -8.2739527e-08 7.7247486e-08 -490.24741 0 1555000 -490.24741 -490.24741 -4.5537397e-09 1.2155914e-08 -3.0028232e-08 4.2110993e-09 -490.24741 0 1555024 -490.24741 -490.24741 4.5687868e-09 3.7596351e-09 5.5857255e-09 4.3609998e-09 -490.24741 0 Loop time of 32.3536 on 1 procs for 888 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.243010594 -490.247412655 -490.247412655 Force two-norm initial, final = 1.35832 6.997e-12 Force max component initial, final = 1.21834 4.42985e-12 Final line search alpha, max atom move = 1 4.42985e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.995 | 28.995 | 28.995 | 0.0 | 89.62 Neigh | 1.3528 | 1.3528 | 1.3528 | 0.0 | 4.18 Comm | 0.55374 | 0.55374 | 0.55374 | 0.0 | 1.71 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.038932 | 0.038932 | 0.038932 | 0.0 | 0.12 Other | | 1.413 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555024 -490.40968 -490.40968 -358.80793 643.53294 37.286872 -1757.2436 -490.40968 0 1555100 -490.41541 -490.41541 -14.224089 -11.892927 -45.696764 14.917423 -490.41541 0 1555200 -490.41557 -490.41557 -8.7810595 -10.264066 -11.762188 -4.3169247 -490.41557 0 1555300 -490.41558 -490.41558 -0.50859004 0.5505186 0.79649193 -2.8727806 -490.41558 0 1555400 -490.41558 -490.41558 -0.12447533 -0.99167208 0.31117664 0.30706945 -490.41558 0 1555500 -490.41558 -490.41558 -0.001340591 0.013098695 0.0019991274 -0.019119595 -490.41558 0 1555600 -490.41558 -490.41558 3.2451103e-05 0.00017218494 0.00014284914 -0.00021768078 -490.41558 0 1555698 -490.41558 -490.41558 9.7998613e-08 2.635116e-08 -2.0184103e-07 4.694857e-07 -490.41558 0 Loop time of 24.7405 on 1 procs for 674 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.409677847 -490.415577058 -490.415577058 Force two-norm initial, final = 1.54968 4.53159e-10 Force max component initial, final = 1.39351 3.72356e-10 Final line search alpha, max atom move = 1 3.72356e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.016 | 22.016 | 22.016 | 0.0 | 88.99 Neigh | 1.0214 | 1.0214 | 1.0214 | 0.0 | 4.13 Comm | 0.4971 | 0.4971 | 0.4971 | 0.0 | 2.01 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.038417 | 0.038417 | 0.038417 | 0.0 | 0.16 Other | | 1.167 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555698 -490.59471 -490.59471 -395.52374 667.90448 63.602614 -1918.0783 -490.59471 0 1555700 -490.5954 -490.5954 -479.14976 -743.38132 -562.00212 -132.06585 -490.5954 0 1555800 -490.6018 -490.6018 25.563445 27.621677 58.950112 -9.8814518 -490.6018 0 1555900 -490.6019 -490.6019 1.3036673 1.0794719 3.1913711 -0.3598412 -490.6019 0 1556000 -490.6019 -490.6019 -0.033592023 0.10075837 -0.38855316 0.18701872 -490.6019 0 1556100 -490.6019 -490.6019 -0.20667556 -0.18172949 -0.15441326 -0.28388393 -490.6019 0 1556200 -490.6019 -490.6019 -4.8453222e-05 -0.00029277676 9.3632093e-05 5.3784997e-05 -490.6019 0 1556300 -490.6019 -490.6019 -2.3801766e-06 -1.3175286e-06 -2.0596684e-05 1.4773683e-05 -490.6019 0 1556400 -490.6019 -490.6019 9.1163925e-08 8.7855881e-08 1.0244646e-07 8.3189431e-08 -490.6019 0 1556500 -490.6019 -490.6019 6.7789371e-08 8.1360535e-09 1.516528e-07 4.3579257e-08 -490.6019 0 1556572 -490.6019 -490.6019 -5.27327e-09 -5.143511e-09 -1.2077472e-08 1.401173e-09 -490.6019 0 Loop time of 30.3503 on 1 procs for 874 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 = -490.594709953 -490.601904144 -490.601904144 Force two-norm initial, final = 1.68369 1.09145e-11 Force max component initial, final = 1.52065 9.57305e-12 Final line search alpha, max atom move = 1 9.57305e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.355 | 27.355 | 27.355 | 0.0 | 90.13 Neigh | 0.99858 | 0.99858 | 0.99858 | 0.0 | 3.29 Comm | 0.58624 | 0.58624 | 0.58624 | 0.0 | 1.93 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.07 Other | | 1.388 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556572 -490.79124 -490.79124 -411.13222 657.04433 102.21971 -1992.6607 -490.79124 0 1556600 -490.79819 -490.79819 26.8739 -180.0979 137.12426 123.59534 -490.79819 0 1556700 -490.7992 -490.7992 -22.469589 4.9462032 -42.561402 -29.793569 -490.7992 0 1556800 -490.79926 -490.79926 6.801621 6.6325994 5.3452868 8.4269767 -490.79926 0 1556900 -490.79926 -490.79926 1.464485 0.2128423 2.3174819 1.8631309 -490.79926 0 1557000 -490.79926 -490.79926 0.46149109 1.4629566 -0.85687957 0.77839622 -490.79926 0 1557100 -490.79926 -490.79926 -0.051603258 -0.077834244 -0.033360209 -0.043615322 -490.79926 0 1557200 -490.79926 -490.79926 0.00018213971 0.0015723173 0.010767029 -0.011792927 -490.79926 0 1557300 -490.79926 -490.79926 -0.012693654 -0.013100755 -0.013595281 -0.011384925 -490.79926 0 1557400 -490.79926 -490.79926 -1.3872869e-07 -9.5797402e-07 -8.8532063e-07 1.4271086e-06 -490.79926 0 1557500 -490.79926 -490.79926 -6.1266802e-09 -2.7176402e-08 1.4343867e-08 -5.5475055e-09 -490.79926 0 1557513 -490.79926 -490.79926 2.2867574e-09 1.0788937e-09 3.0479559e-09 2.7334226e-09 -490.79926 0 Loop time of 32.8885 on 1 procs for 941 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 = -490.791243749 -490.79926116 -490.79926116 Force two-norm initial, final = 1.74259 5.34986e-12 Force max component initial, final = 1.57933 2.4152e-12 Final line search alpha, max atom move = 1 2.4152e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.49 | 29.49 | 29.49 | 0.0 | 89.67 Neigh | 1.3248 | 1.3248 | 1.3248 | 0.0 | 4.03 Comm | 0.68308 | 0.68308 | 0.68308 | 0.0 | 2.08 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.0022819 | 0.0022819 | 0.0022819 | 0.0 | 0.01 Other | | 1.388 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 117 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557513 -490.99033 -490.99033 -407.98432 601.96111 151.6907 -1977.6048 -490.99033 0 1557600 -490.99822 -490.99822 2.2304761 -14.028702 82.184167 -61.464036 -490.99822 0 1557700 -490.99845 -490.99845 2.3395475 1.6016023 1.6721005 3.7449395 -490.99845 0 1557800 -490.99845 -490.99845 -1.6870152 -2.2358188 -2.3042206 -0.52100608 -490.99845 0 1557900 -490.99845 -490.99845 0.14354199 0.30349403 -0.19502908 0.32216101 -490.99845 0 1558000 -490.99845 -490.99845 -0.096641079 0.035332201 -0.17862234 -0.1466331 -490.99845 0 1558100 -490.99845 -490.99845 -0.0042611159 -0.0012180034 -0.0030807904 -0.008484554 -490.99845 0 1558200 -490.99845 -490.99845 -0.00033247564 -0.00092343862 -0.00056775091 0.00049376261 -490.99845 0 1558300 -490.99845 -490.99845 -1.0580614e-08 3.0677708e-08 -2.6423931e-08 -3.599562e-08 -490.99845 0 1558400 -490.99845 -490.99845 -7.8879373e-09 -1.5456463e-08 1.0430973e-08 -1.8638322e-08 -490.99845 0 1558405 -490.99845 -490.99845 1.3559217e-08 1.1577182e-08 1.6784388e-08 1.2316083e-08 -490.99845 0 Loop time of 32.4265 on 1 procs for 892 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 = -490.99032996 -490.998452152 -490.998452152 Force two-norm initial, final = 1.7215 1.96441e-11 Force max component initial, final = 1.56695 1.3296e-11 Final line search alpha, max atom move = 1 1.3296e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.575 | 28.575 | 28.575 | 0.0 | 88.12 Neigh | 1.2936 | 1.2936 | 1.2936 | 0.0 | 3.99 Comm | 0.89709 | 0.89709 | 0.89709 | 0.0 | 2.77 Output | 0.020918 | 0.020918 | 0.020918 | 0.0 | 0.06 Modify | 0.022548 | 0.022548 | 0.022548 | 0.0 | 0.07 Other | | 1.618 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 112 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558405 -491.18103 -491.18103 -389.34651 486.69864 209.94949 -1864.6877 -491.18103 0 1558500 -491.18833 -491.18833 -28.668318 -1.7832348 -53.083312 -31.138406 -491.18833 0 1558600 -491.18841 -491.18841 -0.83780155 -5.4948717 10.761196 -7.7797288 -491.18841 0 1558700 -491.18841 -491.18841 -0.40128989 -0.035931745 -0.66698714 -0.50095079 -491.18841 0 1558800 -491.18841 -491.18841 -0.028123054 -0.29919615 0.059113298 0.15571369 -491.18841 0 1558900 -491.18841 -491.18841 -0.00020833483 0.0015710944 -0.0024482383 0.00025213947 -491.18841 0 1559000 -491.18841 -491.18841 -5.8678118e-06 -2.9016772e-05 2.2352239e-05 -1.0938902e-05 -491.18841 0 1559100 -491.18841 -491.18841 -1.6175055e-07 -1.4459581e-07 -1.3127579e-07 -2.0938006e-07 -491.18841 0 1559157 -491.18841 -491.18841 -3.2369091e-07 -5.5322015e-08 -3.5934555e-08 -8.7981617e-07 -491.18841 0 Loop time of 27.2232 on 1 procs for 752 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.181025431 -491.188413519 -491.188413519 Force two-norm initial, final = 1.612 7.05415e-10 Force max component initial, final = 1.47707 6.97075e-10 Final line search alpha, max atom move = 1 6.97075e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.359 | 24.359 | 24.359 | 0.0 | 89.48 Neigh | 0.89305 | 0.89305 | 0.89305 | 0.0 | 3.28 Comm | 0.64114 | 0.64114 | 0.64114 | 0.0 | 2.36 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.08 Other | | 1.307 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559157 -491.35111 -491.35111 -343.26071 324.15663 281.60674 -1635.5455 -491.35111 0 1559200 -491.35665 -491.35665 17.349146 55.311359 -14.137458 10.873537 -491.35665 0 1559300 -491.35693 -491.35693 -0.70530265 0.48298986 -0.4459181 -2.1529797 -491.35693 0 1559400 -491.35694 -491.35694 -1.5154091 0.29471931 -0.14366535 -4.6972812 -491.35694 0 1559500 -491.35694 -491.35694 0.079460785 -0.54437118 0.23365956 0.54909397 -491.35694 0 1559600 -491.35694 -491.35694 -0.0033338831 0.21969097 -0.070937869 -0.15875475 -491.35694 0 1559700 -491.35694 -491.35694 0.00010236821 0.0019531632 -4.0193576e-06 -0.0016420392 -491.35694 0 1559800 -491.35694 -491.35694 2.7244168e-07 -1.7026187e-05 7.101483e-05 -5.3171318e-05 -491.35694 0 1559900 -491.35694 -491.35694 1.9704309e-06 -3.3148971e-06 6.6539082e-06 2.5722816e-06 -491.35694 0 1560000 -491.35694 -491.35694 -1.582424e-08 -8.2708481e-09 -5.879203e-09 -3.3322669e-08 -491.35694 0 1560011 -491.35694 -491.35694 1.8976892e-09 4.755846e-09 1.0156155e-09 -7.8394039e-11 -491.35694 0 Loop time of 30.7125 on 1 procs for 854 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.351114716 -491.356935772 -491.356935772 Force two-norm initial, final = 1.40794 5.69746e-12 Force max component initial, final = 1.29523 3.7648e-12 Final line search alpha, max atom move = 1 3.7648e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.942 | 27.942 | 27.942 | 0.0 | 90.98 Neigh | 0.89533 | 0.89533 | 0.89533 | 0.0 | 2.92 Comm | 0.57067 | 0.57067 | 0.57067 | 0.0 | 1.86 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0021369 | 0.0021369 | 0.0021369 | 0.0 | 0.01 Other | | 1.302 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560011 -491.48839 -491.48839 -275.37408 112.79487 361.33494 -1300.252 -491.48839 0 1560100 -491.49212 -491.49212 -13.669051 -14.952651 -9.2699573 -16.784543 -491.49212 0 1560200 -491.49216 -491.49216 -0.90283465 0.65662948 -0.28849356 -3.0766399 -491.49216 0 1560300 -491.49216 -491.49216 -0.058728114 -0.091215477 -0.061978335 -0.022990531 -491.49216 0 1560400 -491.49216 -491.49216 -0.02094395 0.043255056 -0.30670591 0.200619 -491.49216 0 1560500 -491.49216 -491.49216 -4.4441837e-05 -0.0018238965 0.00056336487 0.0011272061 -491.49216 0 1560600 -491.49216 -491.49216 -4.4938483e-06 -5.4902891e-05 -4.8253322e-06 4.6246678e-05 -491.49216 0 1560700 -491.49216 -491.49216 -1.9815944e-09 -4.8797715e-08 3.5249044e-08 7.6038884e-09 -491.49216 0 1560800 -491.49216 -491.49216 6.700407e-09 6.9402481e-09 6.1198022e-09 7.0411706e-09 -491.49216 0 1560806 -491.49216 -491.49216 -1.4060797e-09 -9.3895166e-09 -4.0546252e-10 5.5767399e-09 -491.49216 0 Loop time of 27.7442 on 1 procs for 795 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 = -491.488392109 -491.492159117 -491.492159117 Force two-norm initial, final = 1.12788 1.04099e-11 Force max component initial, final = 1.02948 7.43229e-12 Final line search alpha, max atom move = 1 7.43229e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.821 | 24.821 | 24.821 | 0.0 | 89.46 Neigh | 1.082 | 1.082 | 1.082 | 0.0 | 3.90 Comm | 0.58396 | 0.58396 | 0.58396 | 0.0 | 2.10 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 0.01 Other | | 1.255 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560806 -491.58289 -491.58289 -190.65811 -127.97337 443.53184 -887.53281 -491.58289 0 1560900 -491.58469 -491.58469 4.7358825 4.4778714 17.936162 -8.2063857 -491.58469 0 1561000 -491.5847 -491.5847 0.094382707 -0.22005548 -1.0695248 1.5727284 -491.5847 0 1561100 -491.5847 -491.5847 0.22742759 0.29246065 0.42944376 -0.039621652 -491.5847 0 1561200 -491.5847 -491.5847 0.10666554 0.36844711 -0.11315744 0.064706931 -491.5847 0 1561300 -491.5847 -491.5847 7.2183724e-06 -7.7279634e-06 2.1924376e-05 7.4587045e-06 -491.5847 0 1561400 -491.5847 -491.5847 -1.180448e-06 -1.6501277e-06 -8.0715084e-07 -1.0840656e-06 -491.5847 0 1561500 -491.5847 -491.5847 -3.3860105e-08 -3.119801e-08 -3.0959022e-08 -3.9423283e-08 -491.5847 0 1561551 -491.5847 -491.5847 2.2859151e-08 1.8677275e-08 -5.288834e-09 5.5189012e-08 -491.5847 0 Loop time of 25.2872 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 = -491.582889369 -491.5846955 -491.5846955 Force two-norm initial, final = 0.827955 4.96072e-11 Force max component initial, final = 0.702589 4.36941e-11 Final line search alpha, max atom move = 1 4.36941e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.994 | 22.994 | 22.994 | 0.0 | 90.93 Neigh | 0.64607 | 0.64607 | 0.64607 | 0.0 | 2.55 Comm | 0.57992 | 0.57992 | 0.57992 | 0.0 | 2.29 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.018031 | 0.018031 | 0.018031 | 0.0 | 0.07 Other | | 1.049 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 1561551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561551 -491.6291 -491.6291 -95.43546 -371.4472 513.03165 -427.89083 -491.6291 0 1561600 -491.62958 -491.62958 -3.67211 -4.0410793 -6.6800428 -0.2952079 -491.62958 0 1561700 -491.6296 -491.6296 -1.7992831 -2.5631405 -2.1799232 -0.65478563 -491.6296 0 1561800 -491.6296 -491.6296 -0.24487905 0.98402279 -0.95422143 -0.76443853 -491.6296 0 1561900 -491.6296 -491.6296 0.090721658 0.24583779 0.32015228 -0.2938251 -491.6296 0 1562000 -491.6296 -491.6296 0.0042856572 0.0075157108 0.003256985 0.0020842759 -491.6296 0 1562100 -491.6296 -491.6296 0.0025856176 0.00067961398 0.0018120366 0.0052652021 -491.6296 0 1562200 -491.6296 -491.6296 1.4342867e-05 5.8306807e-05 3.5825444e-05 -5.1103648e-05 -491.6296 0 1562300 -491.6296 -491.6296 -1.0520155e-07 1.2606589e-07 -4.4922455e-08 -3.967481e-07 -491.6296 0 1562400 -491.6296 -491.6296 9.090199e-09 1.7805008e-08 -2.9068036e-09 1.2372393e-08 -491.6296 0 1562435 -491.6296 -491.6296 -1.9451193e-09 1.0854512e-08 -1.1074505e-08 -5.6153654e-09 -491.6296 0 Loop time of 29.5504 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.629100038 -491.629604388 -491.629604388 Force two-norm initial, final = 0.617047 1.54757e-11 Force max component initial, final = 0.40608 8.76359e-12 Final line search alpha, max atom move = 1 8.76359e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.195 | 27.195 | 27.195 | 0.0 | 92.03 Neigh | 0.33674 | 0.33674 | 0.33674 | 0.0 | 1.14 Comm | 0.58301 | 0.58301 | 0.58301 | 0.0 | 1.97 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.0020978 | 0.0020978 | 0.0020978 | 0.0 | 0.01 Other | | 1.433 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 36 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 : 1562435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562435 -491.62753 -491.62753 -0.013418611 -589.57201 569.77309 19.758668 -491.62753 0 1562500 -491.62767 -491.62767 3.011076 3.7492289 2.0968186 3.1871804 -491.62767 0 1562600 -491.62767 -491.62767 1.4574476 -0.60128293 1.1821117 3.7915142 -491.62767 0 1562700 -491.62767 -491.62767 1.0570769 1.0205205 0.95320333 1.1975068 -491.62767 0 1562800 -491.62767 -491.62767 0.36190858 0.4873481 0.43854699 0.15983064 -491.62767 0 1562900 -491.62767 -491.62767 -0.092418428 -0.29518516 -0.21329597 0.23122585 -491.62767 0 1563000 -491.62767 -491.62767 -0.0059685449 -0.0051615624 -0.0046514777 -0.0080925947 -491.62767 0 1563100 -491.62767 -491.62767 2.150058e-05 0.0002622776 0.00038626593 -0.00058404179 -491.62767 0 1563200 -491.62767 -491.62767 5.3025006e-07 5.6637986e-07 5.2748073e-07 4.9688957e-07 -491.62767 0 1563300 -491.62767 -491.62767 -2.8997906e-08 -1.090161e-07 -3.6830148e-08 5.8852534e-08 -491.62767 0 1563372 -491.62767 -491.62767 -1.8522142e-08 -3.4422226e-08 -1.8980422e-08 -2.1637783e-09 -491.62767 0 Loop time of 30.991 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 = -491.62752644 -491.627671385 -491.627671385 Force two-norm initial, final = 0.650033 3.14458e-11 Force max component initial, final = 0.466639 2.72514e-11 Final line search alpha, max atom move = 1 2.72514e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.975 | 28.975 | 28.975 | 0.0 | 93.49 Neigh | 0.091886 | 0.091886 | 0.091886 | 0.0 | 0.30 Comm | 0.58113 | 0.58113 | 0.58113 | 0.0 | 1.88 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 0.01 Other | | 1.34 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 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 : 1563372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563372 -491.58453 -491.58453 90.227663 -758.94781 600.40047 429.23034 -491.58453 0 1563400 -491.58507 -491.58507 -1.9727137 -2.1447482 -4.2582606 0.48486788 -491.58507 0 1563500 -491.58511 -491.58511 -0.13414107 1.2031972 0.49163028 -2.0972507 -491.58511 0 1563600 -491.58511 -491.58511 0.0085920898 0.30749073 0.54936481 -0.83107927 -491.58511 0 1563700 -491.58511 -491.58511 -0.066667542 0.12984117 -0.12071038 -0.20913342 -491.58511 0 1563800 -491.58511 -491.58511 0.00013928332 0.00036054526 -5.3858874e-05 0.00011116357 -491.58511 0 1563900 -491.58511 -491.58511 2.9132625e-08 5.9017687e-07 -4.8019322e-07 -2.2585775e-08 -491.58511 0 1563998 -491.58511 -491.58511 -2.5205771e-08 -3.9655739e-08 -2.413291e-08 -1.1828664e-08 -491.58511 0 Loop time of 21.1143 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.584532553 -491.585106731 -491.585106731 Force two-norm initial, final = 0.846259 4.86943e-11 Force max component initial, final = 0.600698 3.13985e-11 Final line search alpha, max atom move = 1 3.13985e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.217 | 19.217 | 19.217 | 0.0 | 91.02 Neigh | 0.34453 | 0.34453 | 0.34453 | 0.0 | 1.63 Comm | 0.48313 | 0.48313 | 0.48313 | 0.0 | 2.29 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.01 Other | | 1.068 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 1563998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563998 -491.51067 -491.51067 149.04047 -873.57811 597.89841 722.80111 -491.51067 0 1564000 -491.51094 -491.51094 111.64507 200.66947 83.837054 50.428679 -491.51094 0 1564100 -491.51199 -491.51199 -1.5965277 -2.1877781 2.7136651 -5.31547 -491.51199 0 1564200 -491.51199 -491.51199 -2.582894 -2.6012429 -3.7702108 -1.3772282 -491.51199 0 1564300 -491.51199 -491.51199 -0.039210331 -0.052987871 -0.04882396 -0.015819161 -491.51199 0 1564400 -491.51199 -491.51199 0.00023504154 0.000120206 -0.0022157719 0.0028006906 -491.51199 0 1564500 -491.51199 -491.51199 -2.1521892e-07 -2.0381705e-07 -1.4972372e-07 -2.92116e-07 -491.51199 0 1564600 -491.51199 -491.51199 -5.8116146e-09 -1.1041149e-08 3.1704604e-09 -9.5641546e-09 -491.51199 0 1564623 -491.51199 -491.51199 9.0427321e-09 2.7443825e-08 -8.8392796e-09 8.5236506e-09 -491.51199 0 Loop time of 21.0828 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 = -491.510668615 -491.511994569 -491.511994569 Force two-norm initial, final = 1.03384 2.61017e-11 Force max component initial, final = 0.691462 2.17321e-11 Final line search alpha, max atom move = 1 2.17321e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.271 | 19.271 | 19.271 | 0.0 | 91.41 Neigh | 0.38687 | 0.38687 | 0.38687 | 0.0 | 1.83 Comm | 0.48244 | 0.48244 | 0.48244 | 0.0 | 2.29 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.01 Other | | 0.9407 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 36 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 : 1564623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564623 -491.59215 -491.59215 -168.34724 14.93631 261.81845 -781.79648 -491.59215 0 1564700 -491.5935 -491.5935 2.5784091 -33.020945 8.4918492 32.264323 -491.5935 0 1564800 -491.59352 -491.59352 1.2489579 2.6305884 0.8878737 0.22841174 -491.59352 0 1564900 -491.59352 -491.59352 -0.18931803 -0.2876934 0.036778621 -0.3170393 -491.59352 0 1565000 -491.59352 -491.59352 -0.0015755307 0.0074609739 0.0065548553 -0.018742421 -491.59352 0 1565100 -491.59352 -491.59352 -3.0731422e-05 -3.6550095e-05 -2.7075109e-05 -2.8569063e-05 -491.59352 0 1565200 -491.59352 -491.59352 -1.3383793e-09 -7.2628287e-07 -3.8798705e-07 1.1102548e-06 -491.59352 0 1565300 -491.59352 -491.59352 -1.1360566e-08 -2.1780253e-08 1.4790201e-08 -2.7091645e-08 -491.59352 0 1565400 -491.59352 -491.59352 -1.2040686e-08 -2.9723549e-08 -2.0571006e-08 1.4172496e-08 -491.59352 0 1565482 -491.59352 -491.59352 -4.2966853e-09 -1.3203723e-08 -7.1276431e-10 1.0264313e-09 -491.59352 0 Loop time of 29.1065 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 = -491.592150557 -491.593521485 -491.593521485 Force two-norm initial, final = 0.686092 1.07228e-11 Force max component initial, final = 0.618867 1.0451e-11 Final line search alpha, max atom move = 1 1.0451e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.414 | 26.414 | 26.414 | 0.0 | 90.75 Neigh | 0.70482 | 0.70482 | 0.70482 | 0.0 | 2.42 Comm | 0.62871 | 0.62871 | 0.62871 | 0.0 | 2.16 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0020163 | 0.0020163 | 0.0020163 | 0.0 | 0.01 Other | | 1.356 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565482 -491.51105 -491.51105 168.77583 -932.99627 638.26048 801.06329 -491.51105 0 1565500 -491.51243 -491.51243 -28.531045 22.95125 -97.446586 -11.097797 -491.51243 0 1565600 -491.51262 -491.51262 -0.44631905 7.810741 -8.1478824 -1.0018158 -491.51262 0 1565700 -491.51262 -491.51262 -0.23176392 0.067315621 -0.025608082 -0.73699931 -491.51262 0 1565800 -491.51262 -491.51262 -0.051243571 0.2663493 0.23082644 -0.65090645 -491.51262 0 1565900 -491.51262 -491.51262 -0.0072893259 0.00071800585 0.0033093484 -0.025895332 -491.51262 0 1566000 -491.51262 -491.51262 -0.00024638646 -0.0022054402 0.0017440898 -0.00027780899 -491.51262 0 1566100 -491.51262 -491.51262 -0.00017765788 -0.00031228086 -4.2078293e-05 -0.00017861448 -491.51262 0 1566200 -491.51262 -491.51262 -4.0062286e-06 -4.6472936e-06 -4.4365352e-06 -2.934857e-06 -491.51262 0 1566297 -491.51262 -491.51262 -6.6052201e-08 -5.4018979e-08 -6.6098155e-08 -7.8039468e-08 -491.51262 0 Loop time of 27.8522 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 = -491.511046132 -491.512623381 -491.512623381 Force two-norm initial, final = 1.11812 9.18385e-11 Force max component initial, final = 0.738483 6.17628e-11 Final line search alpha, max atom move = 1 6.17628e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.974 | 24.974 | 24.974 | 0.0 | 89.67 Neigh | 0.85382 | 0.85382 | 0.85382 | 0.0 | 3.07 Comm | 0.78857 | 0.78857 | 0.78857 | 0.0 | 2.83 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.01 Other | | 1.234 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566297 -491.42019 -491.42019 194.96877 -903.61832 583.03771 905.48692 -491.42019 0 1566300 -491.42062 -491.42062 -172.67473 -186.71833 -709.78874 378.48287 -491.42062 0 1566400 -491.42205 -491.42205 -2.4112765 10.051949 16.100897 -33.386676 -491.42205 0 1566500 -491.42207 -491.42207 2.0901844 -0.85404068 3.7994622 3.3251317 -491.42207 0 1566600 -491.42207 -491.42207 -0.030677653 0.94818487 -0.52673313 -0.5134847 -491.42207 0 1566700 -491.42207 -491.42207 -0.92114242 -0.80904607 -1.0914473 -0.86293386 -491.42207 0 1566800 -491.42207 -491.42207 0.024384216 -0.045948998 0.046275258 0.072826387 -491.42207 0 1566896 -491.42207 -491.42207 0.001910891 0.0024480222 0.0025013055 0.0007833454 -491.42207 0 Loop time of 21.0017 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 = -491.420187315 -491.422072715 -491.422072715 Force two-norm initial, final = 1.1393 8.69562e-06 Force max component initial, final = 0.716778 1.9798e-06 Final line search alpha, max atom move = 1 1.9798e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.235 | 18.235 | 18.235 | 0.0 | 86.82 Neigh | 1.1907 | 1.1907 | 1.1907 | 0.0 | 5.67 Comm | 0.53262 | 0.53262 | 0.53262 | 0.0 | 2.54 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 0.01 Other | | 1.042 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566896 -491.33066 -491.33066 193.80688 -821.73904 504.27256 898.88711 -491.33066 0 1566900 -491.33182 -491.33182 95.734072 -104.25364 -238.59438 630.05023 -491.33182 0 1567000 -491.33245 -491.33245 -7.4465482 -3.6356411 -12.442374 -6.2616297 -491.33245 0 1567100 -491.33246 -491.33246 1.7242084 2.9682608 0.13206681 2.0722975 -491.33246 0 1567200 -491.33246 -491.33246 -0.016412834 -0.028908903 0.082020109 -0.10234971 -491.33246 0 1567300 -491.33246 -491.33246 -0.022833382 -0.025242379 -0.019762296 -0.023495472 -491.33246 0 1567400 -491.33246 -491.33246 -8.479023e-06 -5.1534319e-05 0.00010831364 -8.2216389e-05 -491.33246 0 1567500 -491.33246 -491.33246 7.451716e-07 1.8190434e-06 2.743212e-07 1.4215023e-07 -491.33246 0 1567543 -491.33246 -491.33246 -1.5845848e-06 -1.5433257e-06 -1.7133495e-06 -1.4970792e-06 -491.33246 0 Loop time of 22.208 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 = -491.330661483 -491.33245933 -491.33245933 Force two-norm initial, final = 1.07112 3.2045e-09 Force max component initial, final = 0.711633 1.35633e-09 Final line search alpha, max atom move = 1 1.35633e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.267 | 20.267 | 20.267 | 0.0 | 91.26 Neigh | 0.50901 | 0.50901 | 0.50901 | 0.0 | 2.29 Comm | 0.27197 | 0.27197 | 0.27197 | 0.0 | 1.22 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.01 Other | | 1.158 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 1567543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567543 -491.2511 -491.2511 173.29032 -694.53394 410.88686 803.51803 -491.2511 0 1567600 -491.25246 -491.25246 12.259081 14.431092 -0.91146204 23.257612 -491.25246 0 1567700 -491.25251 -491.25251 0.17629877 -1.6786768 0.50923159 1.6983416 -491.25251 0 1567800 -491.25251 -491.25251 -1.6996803 -2.0972165 -1.32226 -1.6795645 -491.25251 0 1567900 -491.25251 -491.25251 0.051045709 0.16120158 -0.15380451 0.14574006 -491.25251 0 1568000 -491.25251 -491.25251 -0.26596065 -0.17098155 -0.19136797 -0.43553242 -491.25251 0 1568100 -491.25251 -491.25251 -0.0013781151 -0.0038600266 0.0071904225 -0.007464741 -491.25251 0 1568200 -491.25251 -491.25251 0.0068886878 0.004801226 0.01328349 0.0025813469 -491.25251 0 1568300 -491.25251 -491.25251 2.1369227e-05 -2.8939244e-07 3.4232941e-06 6.097378e-05 -491.25251 0 1568400 -491.25251 -491.25251 1.0305016e-08 -4.6574508e-09 7.6179499e-08 -4.0607001e-08 -491.25251 0 1568402 -491.25251 -491.25251 7.8303345e-09 6.4869725e-09 7.072711e-09 9.9313199e-09 -491.25251 0 Loop time of 29.3435 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.25110141 -491.25250901 -491.25250901 Force two-norm initial, final = 0.927012 2.27825e-11 Force max component initial, final = 0.636204 7.86263e-12 Final line search alpha, max atom move = 1 7.86263e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.653 | 26.653 | 26.653 | 0.0 | 90.83 Neigh | 0.91365 | 0.91365 | 0.91365 | 0.0 | 3.11 Comm | 0.4788 | 0.4788 | 0.4788 | 0.0 | 1.63 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0020516 | 0.0020516 | 0.0020516 | 0.0 | 0.01 Other | | 1.295 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568402 -491.18793 -491.18793 140.11534 -534.0216 308.70958 645.65805 -491.18793 0 1568500 -491.18882 -491.18882 -0.64948151 4.069839 -4.0840061 -1.9342774 -491.18882 0 1568600 -491.18882 -491.18882 2.0372581 3.2674743 -1.555446 4.3997459 -491.18882 0 1568700 -491.18882 -491.18882 -0.013944077 0.054926839 0.0055760784 -0.10233515 -491.18882 0 1568800 -491.18882 -491.18882 -0.00034194589 -0.00145545 -0.0042984473 0.0047280596 -491.18882 0 1568900 -491.18882 -491.18882 0.0012051862 0.00094626541 0.0014553164 0.0012139768 -491.18882 0 1568996 -491.18882 -491.18882 3.1960914e-05 4.8842128e-05 6.571353e-05 -1.8672917e-05 -491.18882 0 Loop time of 20.3599 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.187932038 -491.18882154 -491.18882154 Force two-norm initial, final = 0.727565 6.72116e-08 Force max component initial, final = 0.511268 5.20345e-08 Final line search alpha, max atom move = 1 5.20345e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.108 | 18.108 | 18.108 | 0.0 | 88.94 Neigh | 0.82928 | 0.82928 | 0.82928 | 0.0 | 4.07 Comm | 0.2937 | 0.2937 | 0.2937 | 0.0 | 1.44 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.02181 | 0.02181 | 0.02181 | 0.0 | 0.11 Other | | 1.107 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568996 -491.14565 -491.14565 90.620898 -350.66828 194.37419 428.15679 -491.14565 0 1569000 -491.14591 -491.14591 52.164603 3.4475749 -127.33387 280.38011 -491.14591 0 1569100 -491.14605 -491.14605 4.0540283 5.1357015 -1.273138 8.2995215 -491.14605 0 1569200 -491.14605 -491.14605 0.031252929 0.10775442 -1.9480328 1.9340371 -491.14605 0 1569300 -491.14605 -491.14605 0.096432124 0.16587031 0.0090705049 0.11435556 -491.14605 0 1569400 -491.14605 -491.14605 -0.00064180776 -0.00064726802 -0.00070448843 -0.00057366684 -491.14605 0 1569500 -491.14605 -491.14605 -8.4247044e-07 -2.3747426e-06 8.6284961e-07 -1.0155183e-06 -491.14605 0 1569600 -491.14605 -491.14605 -1.9698901e-09 8.546549e-09 -1.8865902e-09 -1.2569629e-08 -491.14605 0 1569609 -491.14605 -491.14605 2.4767563e-09 2.3179157e-09 -5.4879726e-09 1.0600326e-08 -491.14605 0 Loop time of 20.8033 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 = -491.145650559 -491.146050325 -491.146050325 Force two-norm initial, final = 0.478625 1.38068e-11 Force max component initial, final = 0.339067 8.39424e-12 Final line search alpha, max atom move = 1 8.39424e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.064 | 19.064 | 19.064 | 0.0 | 91.64 Neigh | 0.43286 | 0.43286 | 0.43286 | 0.0 | 2.08 Comm | 0.3223 | 0.3223 | 0.3223 | 0.0 | 1.55 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.10 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.01 Other | | 0.962 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 1569609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569609 -491.12694 -491.12694 39.441685 -154.17511 83.543978 188.95618 -491.12694 0 1569700 -491.12702 -491.12702 -1.5380209 0.30950058 -4.3281459 -0.59541756 -491.12702 0 1569800 -491.12703 -491.12703 -0.36221051 -0.092777635 -0.83481479 -0.15903911 -491.12703 0 1569900 -491.12703 -491.12703 0.31093984 -0.30873236 0.85547491 0.38607698 -491.12703 0 1570000 -491.12703 -491.12703 -0.084271872 -0.058069089 -0.10071714 -0.094029388 -491.12703 0 1570100 -491.12703 -491.12703 0.00089027741 0.00074203288 0.00052070135 0.001408098 -491.12703 0 1570200 -491.12703 -491.12703 -4.2108949e-05 -5.8686364e-06 -4.4294292e-05 -7.6163918e-05 -491.12703 0 1570265 -491.12703 -491.12703 2.9290139e-06 -1.3702208e-06 1.8366388e-07 9.9735987e-06 -491.12703 0 Loop time of 21.9241 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 = -491.126939309 -491.127025356 -491.127025356 Force two-norm initial, final = 0.211104 9.14204e-09 Force max component initial, final = 0.149647 7.8986e-09 Final line search alpha, max atom move = 1 7.8986e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.235 | 20.235 | 20.235 | 0.0 | 92.30 Neigh | 0.099978 | 0.099978 | 0.099978 | 0.0 | 0.46 Comm | 0.40941 | 0.40941 | 0.40941 | 0.0 | 1.87 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.01 Other | | 1.177 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570265 -491.13293 -491.13293 -11.142663 50.641027 -25.925358 -58.143658 -491.13293 0 1570300 -491.13295 -491.13295 2.1403022 2.409653 10.378754 -6.3675008 -491.13295 0 1570400 -491.13295 -491.13295 -2.0183405 -1.1748659 -3.3423049 -1.5378508 -491.13295 0 1570500 -491.13295 -491.13295 -1.672092 -2.8595279 0.076539229 -2.2332872 -491.13295 0 1570600 -491.13295 -491.13295 0.34111821 -0.25772715 1.2342633 0.046818493 -491.13295 0 1570700 -491.13295 -491.13295 0.0161933 0.028404448 0.0041748223 0.01600063 -491.13295 0 1570800 -491.13295 -491.13295 9.6032884e-05 0.00010364273 8.4911198e-05 9.9544721e-05 -491.13295 0 1570900 -491.13295 -491.13295 2.3085487e-08 -1.2873178e-07 -1.7815935e-07 3.7614759e-07 -491.13295 0 1571000 -491.13295 -491.13295 -1.6569765e-07 -1.8532847e-07 -1.883528e-07 -1.234117e-07 -491.13295 0 1571059 -491.13295 -491.13295 4.9507093e-09 6.7413844e-09 1.4405042e-10 7.966693e-09 -491.13295 0 Loop time of 26.568 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 = -491.132930586 -491.132948126 -491.132948126 Force two-norm initial, final = 0.0688958 1.17111e-11 Force max component initial, final = 0.046049 6.30956e-12 Final line search alpha, max atom move = 1 6.30956e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.237 | 24.237 | 24.237 | 0.0 | 91.23 Neigh | 0.19004 | 0.19004 | 0.19004 | 0.0 | 0.72 Comm | 0.68522 | 0.68522 | 0.68522 | 0.0 | 2.58 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 0.01 Other | | 1.453 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571059 -491.16323 -491.16323 -58.923382 251.66127 -132.97266 -295.45876 -491.16323 0 1571100 -491.16343 -491.16343 -5.0711147 -10.241653 -1.5344766 -3.4372142 -491.16343 0 1571200 -491.16344 -491.16344 1.2666533 1.8252141 0.7148508 1.2598951 -491.16344 0 1571300 -491.16344 -491.16344 -0.27983449 -0.26829245 -0.13699706 -0.43421395 -491.16344 0 1571400 -491.16344 -491.16344 -0.074958714 -0.048144016 -0.15529577 -0.02143635 -491.16344 0 1571429 -491.16344 -491.16344 -0.016589165 -0.019816677 -0.015013253 -0.014937565 -491.16344 0 Loop time of 12.5319 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.163233701 -491.16343709 -491.16343709 Force two-norm initial, final = 0.335135 3.03213e-05 Force max component initial, final = 0.233998 1.56926e-05 Final line search alpha, max atom move = 1 1.56926e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.589 | 11.589 | 11.589 | 0.0 | 92.48 Neigh | 0.30352 | 0.30352 | 0.30352 | 0.0 | 2.42 Comm | 0.217 | 0.217 | 0.217 | 0.0 | 1.73 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.01 Other | | 0.4209 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 1571429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571429 -491.21594 -491.21594 -111.25365 435.88342 -246.09019 -523.55419 -491.21594 0 1571500 -491.21653 -491.21653 0.10544043 -14.99884 8.6072647 6.7078962 -491.21653 0 1571600 -491.21654 -491.21654 0.076306168 -0.32319788 -1.2898594 1.8419758 -491.21654 0 1571700 -491.21654 -491.21654 -0.51119636 2.1909013 -2.0969783 -1.6275121 -491.21654 0 1571800 -491.21654 -491.21654 0.23846736 0.20975333 -0.031133321 0.53678207 -491.21654 0 1571900 -491.21654 -491.21654 0.00010014878 0.0011103704 0.00085887579 -0.0016687998 -491.21654 0 1572000 -491.21654 -491.21654 2.1966944e-05 4.2267981e-05 -5.4437246e-07 2.4177223e-05 -491.21654 0 1572100 -491.21654 -491.21654 -2.2615875e-07 -1.1505985e-07 -2.0898055e-07 -3.5443585e-07 -491.21654 0 1572193 -491.21654 -491.21654 7.4156019e-09 1.2431675e-10 6.3365594e-08 -4.1243105e-08 -491.21654 0 Loop time of 25.8739 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 = -491.215935244 -491.216542769 -491.216542769 Force two-norm initial, final = 0.590509 7.3088e-11 Force max component initial, final = 0.414629 5.01833e-11 Final line search alpha, max atom move = 1 5.01833e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.837 | 23.837 | 23.837 | 0.0 | 92.13 Neigh | 0.34496 | 0.34496 | 0.34496 | 0.0 | 1.33 Comm | 0.60833 | 0.60833 | 0.60833 | 0.0 | 2.35 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0017827 | 0.0017827 | 0.0017827 | 0.0 | 0.01 Other | | 1.081 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 1572193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572193 -491.28753 -491.28753 -146.07904 605.37736 -344.37247 -699.242 -491.28753 0 1572200 -491.28828 -491.28828 48.178784 43.398853 82.602108 18.535389 -491.28828 0 1572300 -491.28863 -491.28863 -3.0973207 6.9319745 6.9870756 -23.211012 -491.28863 0 1572400 -491.28864 -491.28864 -0.54100838 -1.8568104 0.46811416 -0.23432885 -491.28864 0 1572500 -491.28864 -491.28864 0.20010681 0.17910157 0.035283742 0.38593511 -491.28864 0 1572600 -491.28864 -491.28864 0.036774292 -0.047800399 0.07739555 0.080727724 -491.28864 0 1572700 -491.28864 -491.28864 0.00010064643 0.00010555089 8.5960669e-05 0.00011042773 -491.28864 0 1572800 -491.28864 -491.28864 5.0282193e-07 1.1448756e-06 6.3484297e-07 -2.712528e-07 -491.28864 0 1572900 -491.28864 -491.28864 -2.3292056e-09 -2.2680418e-08 -4.4679928e-09 2.0160794e-08 -491.28864 0 1573000 -491.28864 -491.28864 -1.3904189e-09 -3.4113026e-09 -2.5812537e-09 1.8212996e-09 -491.28864 0 1573018 -491.28864 -491.28864 9.5298454e-09 1.4434067e-08 -7.3770959e-09 2.1532565e-08 -491.28864 0 Loop time of 27.8799 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 = -491.287527088 -491.288636795 -491.288636795 Force two-norm initial, final = 0.803877 2.18958e-11 Force max component initial, final = 0.553726 1.7053e-11 Final line search alpha, max atom move = 1 1.7053e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.173 | 25.173 | 25.173 | 0.0 | 90.29 Neigh | 0.66288 | 0.66288 | 0.66288 | 0.0 | 2.38 Comm | 0.54942 | 0.54942 | 0.54942 | 0.0 | 1.97 Output | 0.02088 | 0.02088 | 0.02088 | 0.0 | 0.07 Modify | 0.0019498 | 0.0019498 | 0.0019498 | 0.0 | 0.01 Other | | 1.472 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573018 -491.3725 -491.3725 -174.68437 741.88825 -439.59205 -826.34929 -491.3725 0 1573100 -491.37405 -491.37405 17.891155 -5.5553248 30.69686 28.531929 -491.37405 0 1573200 -491.37407 -491.37407 0.55915421 0.83814478 0.24510573 0.59421213 -491.37407 0 1573300 -491.37407 -491.37407 -1.0754953 -0.89323682 -0.062124876 -2.2711243 -491.37407 0 1573400 -491.37407 -491.37407 -0.0023100066 0.0037816495 -0.0093845466 -0.0013271227 -491.37407 0 1573500 -491.37407 -491.37407 -0.00058743749 -0.00074188213 -0.00063206881 -0.00038836154 -491.37407 0 1573600 -491.37407 -491.37407 -1.4336658e-06 -8.185046e-06 -1.2910945e-05 1.6794994e-05 -491.37407 0 1573700 -491.37407 -491.37407 -5.9916593e-08 -1.3190115e-06 2.4247924e-06 -1.2855307e-06 -491.37407 0 1573800 -491.37407 -491.37407 -6.8484251e-08 -1.154318e-07 -1.2947844e-07 3.9457486e-08 -491.37407 0 1573838 -491.37407 -491.37407 -6.8805363e-10 4.1261757e-09 -8.9993552e-09 2.8090187e-09 -491.37407 0 Loop time of 27.8957 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.372501504 -491.374073461 -491.374073461 Force two-norm initial, final = 0.971431 1.52952e-11 Force max component initial, final = 0.654322 7.12631e-12 Final line search alpha, max atom move = 1 7.12631e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.797 | 24.797 | 24.797 | 0.0 | 88.89 Neigh | 0.7742 | 0.7742 | 0.7742 | 0.0 | 2.78 Comm | 0.55085 | 0.55085 | 0.55085 | 0.0 | 1.97 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.04263 | 0.04263 | 0.04263 | 0.0 | 0.15 Other | | 1.73 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573838 -491.46344 -491.46344 -187.86158 838.91706 -521.82878 -880.673 -491.46344 0 1573900 -491.46519 -491.46519 1.0238379 28.490406 19.27737 -44.696263 -491.46519 0 1574000 -491.46526 -491.46526 -3.991758 -1.3833339 -2.461628 -8.1303123 -491.46526 0 1574100 -491.46526 -491.46526 0.67844783 1.1963162 -0.089349578 0.92837688 -491.46526 0 1574200 -491.46526 -491.46526 -0.041430173 -0.072216412 -0.031643541 -0.020430567 -491.46526 0 1574300 -491.46526 -491.46526 -0.013638996 -0.0079698097 -0.018703444 -0.014243733 -491.46526 0 1574400 -491.46526 -491.46526 -3.8115555e-05 -4.8951426e-05 -3.623685e-05 -2.915839e-05 -491.46526 0 1574500 -491.46526 -491.46526 -1.9350548e-08 3.7327343e-10 -2.2669841e-07 1.6827349e-07 -491.46526 0 1574600 -491.46526 -491.46526 2.446573e-07 4.0280206e-08 2.4279549e-07 4.508962e-07 -491.46526 0 1574619 -491.46526 -491.46526 -7.5142974e-09 5.5703996e-08 -4.9050004e-08 -2.9196884e-08 -491.46526 0 Loop time of 27.29 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 = -491.463437721 -491.465262387 -491.465262387 Force two-norm initial, final = 1.07419 6.45238e-11 Force max component initial, final = 0.697262 4.40839e-11 Final line search alpha, max atom move = 1 4.40839e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.138 | 24.138 | 24.138 | 0.0 | 88.45 Neigh | 1.3156 | 1.3156 | 1.3156 | 0.0 | 4.82 Comm | 0.72658 | 0.72658 | 0.72658 | 0.0 | 2.66 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.08 Other | | 1.087 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 116 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574619 -491.55077 -491.55077 -179.99664 890.54763 -589.83772 -840.69984 -491.55077 0 1574700 -491.55248 -491.55248 3.5685159 1.5935708 16.747869 -7.6358919 -491.55248 0 1574800 -491.5525 -491.5525 -1.4593017 -0.91184055 -2.4404518 -1.0256127 -491.5525 0 1574900 -491.5525 -491.5525 -0.039113952 -0.18958312 0.068764134 0.00347713 -491.5525 0 1575000 -491.5525 -491.5525 0.0019853231 0.00029672808 0.045732025 -0.040072784 -491.5525 0 1575100 -491.5525 -491.5525 -0.0001183543 0.00062429243 -0.00074545181 -0.00023390351 -491.5525 0 1575200 -491.5525 -491.5525 -9.6054183e-05 -0.00026228323 -4.1116938e-06 -2.1767627e-05 -491.5525 0 1575300 -491.5525 -491.5525 -5.4403216e-08 -9.3510695e-07 5.8205114e-07 1.8984616e-07 -491.5525 0 1575400 -491.5525 -491.5525 1.7483951e-09 8.3532861e-09 -1.3894133e-08 1.0786032e-08 -491.5525 0 1575500 -491.5525 -491.5525 7.4746139e-09 -3.9837379e-09 4.6640553e-09 2.1743524e-08 -491.5525 0 1575511 -491.5525 -491.5525 5.8177293e-09 -8.5490218e-09 2.5511872e-08 4.9033802e-10 -491.5525 0 Loop time of 30.4717 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.550768084 -491.552499704 -491.552499704 Force two-norm initial, final = 1.09965 2.28514e-11 Force max component initial, final = 0.705 2.01991e-11 Final line search alpha, max atom move = 1 2.01991e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.822 | 27.822 | 27.822 | 0.0 | 91.30 Neigh | 0.72698 | 0.72698 | 0.72698 | 0.0 | 2.39 Comm | 0.42915 | 0.42915 | 0.42915 | 0.0 | 1.41 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0021136 | 0.0021136 | 0.0021136 | 0.0 | 0.01 Other | | 1.491 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575511 -491.62325 -491.62325 -144.5974 892.49409 -636.81433 -689.47196 -491.62325 0 1575600 -491.6245 -491.6245 23.007156 48.825268 18.59185 1.6043493 -491.6245 0 1575700 -491.62452 -491.62452 2.2827769 2.8130279 1.1648023 2.8705004 -491.62452 0 1575800 -491.62452 -491.62452 -0.35609148 -0.58600914 -0.048853972 -0.43341134 -491.62452 0 1575900 -491.62452 -491.62452 -0.053288024 0.18190755 -0.27532217 -0.066449452 -491.62452 0 1576000 -491.62452 -491.62452 8.6733017e-05 -4.3145921e-05 -0.00041497328 0.00071831825 -491.62452 0 1576026 -491.62452 -491.62452 -0.00029068963 -0.00061510596 6.503262e-05 -0.00032199556 -491.62452 0 Loop time of 18.0229 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.623247473 -491.624519228 -491.624519228 Force two-norm initial, final = 1.0423 5.63111e-07 Force max component initial, final = 0.706465 4.86675e-07 Final line search alpha, max atom move = 1 4.86675e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.831 | 15.831 | 15.831 | 0.0 | 87.84 Neigh | 0.85282 | 0.85282 | 0.85282 | 0.0 | 4.73 Comm | 0.45982 | 0.45982 | 0.45982 | 0.0 | 2.55 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.01 Other | | 0.8776 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576026 -491.66882 -491.66882 -91.783698 821.87585 -661.2207 -436.00624 -491.66882 0 1576100 -491.66944 -491.66944 -11.304399 -42.185511 23.35606 -15.083747 -491.66944 0 1576200 -491.66945 -491.66945 2.4425051 1.8883479 3.3665363 2.0726311 -491.66945 0 1576300 -491.66945 -491.66945 -1.2696142 -0.4964447 -1.5337284 -1.7786694 -491.66945 0 1576400 -491.66945 -491.66945 -0.47056441 -0.32453542 -0.43046597 -0.65669185 -491.66945 0 1576500 -491.66945 -491.66945 -0.0084164265 -0.0096361776 -0.0032366119 -0.01237649 -491.66945 0 1576554 -491.66945 -491.66945 -0.00062058583 -0.0013582612 -0.0004816245 -2.1871823e-05 -491.66945 0 Loop time of 18.0394 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.668820999 -491.669451141 -491.669451141 Force two-norm initial, final = 0.911408 1.15995e-06 Force max component initial, final = 0.650511 1.07463e-06 Final line search alpha, max atom move = 1 1.07463e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.297 | 16.297 | 16.297 | 0.0 | 90.34 Neigh | 0.46882 | 0.46882 | 0.46882 | 0.0 | 2.60 Comm | 0.26057 | 0.26057 | 0.26057 | 0.0 | 1.44 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.12 Other | | 0.9912 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 1576554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576554 -491.67632 -491.67632 -12.525845 688.55802 -655.57201 -70.563542 -491.67632 0 1576600 -491.67651 -491.67651 7.7172061 21.334339 9.5203369 -7.703057 -491.67651 0 1576700 -491.67651 -491.67651 -4.0765041 2.6949037 -11.202501 -3.7219153 -491.67651 0 1576800 -491.67651 -491.67651 -0.1511536 -0.22763382 0.10441255 -0.33023953 -491.67651 0 1576900 -491.67651 -491.67651 -0.10239524 0.086335459 -0.08505661 -0.30846458 -491.67651 0 1577000 -491.67651 -491.67651 -5.0939858e-05 -6.2925275e-05 -0.00010995335 2.005905e-05 -491.67651 0 1577100 -491.67651 -491.67651 -1.1117945e-05 -1.7561779e-06 -2.1765499e-05 -9.8321581e-06 -491.67651 0 1577200 -491.67651 -491.67651 -2.0137022e-06 -2.1053756e-06 -1.8917767e-06 -2.0439543e-06 -491.67651 0 1577300 -491.67651 -491.67651 -2.8921478e-09 -8.0589907e-08 2.719199e-08 4.4721474e-08 -491.67651 0 1577400 -491.67651 -491.67651 3.9144481e-09 1.4328657e-08 -1.5505879e-08 1.2920567e-08 -491.67651 0 1577454 -491.67651 -491.67651 -1.0665537e-09 -4.5204319e-09 3.6907967e-09 -2.3700258e-09 -491.67651 0 Loop time of 30.1608 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 = -491.67632277 -491.676514532 -491.676514532 Force two-norm initial, final = 0.755448 6.44078e-12 Force max component initial, final = 0.544962 3.57666e-12 Final line search alpha, max atom move = 1 3.57666e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.585 | 27.585 | 27.585 | 0.0 | 91.46 Neigh | 0.33144 | 0.33144 | 0.33144 | 0.0 | 1.10 Comm | 0.61197 | 0.61197 | 0.61197 | 0.0 | 2.03 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.00214 | 0.00214 | 0.00214 | 0.0 | 0.01 Other | | 1.63 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 1577454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577454 -491.63774 -491.63774 82.058712 497.13454 -620.01772 369.05932 -491.63774 0 1577500 -491.63816 -491.63816 1.8254673 1.8589058 0.75507423 2.8624218 -491.63816 0 1577600 -491.63817 -491.63817 -0.14773147 1.4588765 -0.99175134 -0.91031959 -491.63817 0 1577700 -491.63817 -491.63817 3.1747484 3.3211719 4.4257533 1.7773198 -491.63817 0 1577800 -491.63817 -491.63817 -0.6146587 -0.81256536 -0.35179836 -0.67961238 -491.63817 0 1577900 -491.63817 -491.63817 -0.014109497 -0.039725291 0.048913235 -0.051516436 -491.63817 0 1578000 -491.63817 -491.63817 -5.5364485e-05 0.00013051808 -0.00010727867 -0.00018933287 -491.63817 0 1578100 -491.63817 -491.63817 -3.3625978e-05 -2.5376736e-05 -0.00012841908 5.291788e-05 -491.63817 0 1578182 -491.63817 -491.63817 -3.7657041e-07 7.9718827e-08 -3.7263046e-07 -8.3679959e-07 -491.63817 0 Loop time of 24.7301 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.637737895 -491.638170779 -491.638170779 Force two-norm initial, final = 0.701693 1.82551e-09 Force max component initial, final = 0.490712 6.6225e-10 Final line search alpha, max atom move = 1 6.6225e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.671 | 22.671 | 22.671 | 0.0 | 91.68 Neigh | 0.4347 | 0.4347 | 0.4347 | 0.0 | 1.76 Comm | 0.38878 | 0.38878 | 0.38878 | 0.0 | 1.57 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0017076 | 0.0017076 | 0.0017076 | 0.0 | 0.01 Other | | 1.233 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578182 -491.55024 -491.55024 182.9179 262.26397 -563.41651 849.90624 -491.55024 0 1578200 -491.55171 -491.55171 -34.744539 -5.714464 -55.175909 -43.343244 -491.55171 0 1578300 -491.55188 -491.55188 9.3160694 -2.2224107 4.049812 26.120807 -491.55188 0 1578400 -491.55189 -491.55189 -0.29591647 -4.123738 3.0139825 0.22200611 -491.55189 0 1578500 -491.55189 -491.55189 0.84772255 2.5310849 1.0878533 -1.0757706 -491.55189 0 1578600 -491.55189 -491.55189 -0.0062427415 -0.02297763 0.039914459 -0.035665053 -491.55189 0 1578700 -491.55189 -491.55189 -0.00038329118 -0.00024534284 -0.00028727916 -0.00061725154 -491.55189 0 1578800 -491.55189 -491.55189 -3.0327346e-05 -1.2413057e-05 -4.5522553e-05 -3.3046429e-05 -491.55189 0 1578900 -491.55189 -491.55189 -1.7806373e-07 -2.7156428e-06 -1.3432853e-06 3.524737e-06 -491.55189 0 1578959 -491.55189 -491.55189 4.4792251e-07 7.5781634e-07 1.6351068e-06 -1.0491556e-06 -491.55189 0 Loop time of 26.4938 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.550243549 -491.551887439 -491.551887439 Force two-norm initial, final = 0.865503 1.65926e-09 Force max component initial, final = 0.672687 1.29455e-09 Final line search alpha, max atom move = 1 1.29455e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.162 | 24.162 | 24.162 | 0.0 | 91.20 Neigh | 0.57672 | 0.57672 | 0.57672 | 0.0 | 2.18 Comm | 0.42785 | 0.42785 | 0.42785 | 0.0 | 1.61 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.01 Other | | 1.325 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 1578959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578959 -491.41723 -491.41723 276.06601 7.1922753 -486.16538 1307.1711 -491.41723 0 1579000 -491.42071 -491.42071 -19.426233 -31.981562 -1.5372272 -24.759911 -491.42071 0 1579100 -491.4209 -491.4209 -1.5596554 -0.89087268 -3.2223101 -0.56578356 -491.4209 0 1579200 -491.42091 -491.42091 0.76844226 0.5892285 0.32315756 1.3929407 -491.42091 0 1579300 -491.42091 -491.42091 0.88540104 1.2424828 -0.14275518 1.5564755 -491.42091 0 1579400 -491.42091 -491.42091 -0.18860177 0.40836736 -0.44346459 -0.53070808 -491.42091 0 1579500 -491.42091 -491.42091 -0.0056326968 -0.00088555946 -0.015880035 -0.00013249601 -491.42091 0 1579600 -491.42091 -491.42091 0.0004765491 0.00079263057 0.00069169421 -5.4677473e-05 -491.42091 0 1579700 -491.42091 -491.42091 3.7480028e-08 -5.1125995e-07 -2.7665831e-07 9.0035834e-07 -491.42091 0 1579800 -491.42091 -491.42091 -4.5570457e-09 2.4452927e-08 -3.8159655e-09 -3.4308099e-08 -491.42091 0 1579900 -491.42091 -491.42091 2.4540647e-09 4.8629275e-09 -2.72859e-09 5.2278567e-09 -491.42091 0 1579932 -491.42091 -491.42091 -1.5485774e-09 -2.9578317e-09 -3.7147153e-09 2.0268148e-09 -491.42091 0 Loop time of 33.2293 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.417234863 -491.420905892 -491.420905892 Force two-norm initial, final = 1.16033 5.12921e-12 Force max component initial, final = 1.03471 2.94131e-12 Final line search alpha, max atom move = 1 2.94131e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.124 | 30.124 | 30.124 | 0.0 | 90.65 Neigh | 0.71685 | 0.71685 | 0.71685 | 0.0 | 2.16 Comm | 0.64261 | 0.64261 | 0.64261 | 0.0 | 1.93 Output | 0.020939 | 0.020939 | 0.020939 | 0.0 | 0.06 Modify | 0.0023193 | 0.0023193 | 0.0023193 | 0.0 | 0.01 Other | | 1.723 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579932 -491.24741 -491.24741 359.24222 -232.30289 -403.16204 1713.1916 -491.24741 0 1580000 -491.2533 -491.2533 -43.142611 -33.883698 -6.2497196 -89.294414 -491.2533 0 1580100 -491.25343 -491.25343 -1.4122151 -5.390009 1.2642764 -0.11091268 -491.25343 0 1580200 -491.25344 -491.25344 -0.96067643 -4.4668655 3.2163374 -1.6315011 -491.25344 0 1580300 -491.25344 -491.25344 -0.032572336 -0.11644368 -0.09663601 0.11536268 -491.25344 0 1580400 -491.25344 -491.25344 0.1127262 0.0906061 0.14653814 0.10103436 -491.25344 0 1580500 -491.25344 -491.25344 0.0063585553 0.00066007827 0.0090266976 0.00938889 -491.25344 0 1580600 -491.25344 -491.25344 6.8614198e-06 -5.3167593e-05 4.1683824e-05 3.2068029e-05 -491.25344 0 1580700 -491.25344 -491.25344 1.1327599e-07 2.2996943e-07 -2.5288123e-09 1.1238736e-07 -491.25344 0 1580768 -491.25344 -491.25344 -1.3177303e-08 -2.9930064e-08 -1.3613685e-08 4.0118408e-09 -491.25344 0 Loop time of 28.7343 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.247414604 -491.253437651 -491.253437651 Force two-norm initial, final = 1.47935 2.86223e-11 Force max component initial, final = 1.35632 2.37036e-11 Final line search alpha, max atom move = 1 2.37036e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.815 | 25.815 | 25.815 | 0.0 | 89.84 Neigh | 0.97129 | 0.97129 | 0.97129 | 0.0 | 3.38 Comm | 0.56012 | 0.56012 | 0.56012 | 0.0 | 1.95 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.01 Other | | 1.386 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580768 -491.05282 -491.05282 418.09056 -436.56519 -318.98246 2009.8193 -491.05282 0 1580800 -491.06028 -491.06028 -79.184286 -141.3721 -63.866994 -32.313767 -491.06028 0 1580900 -491.06082 -491.06082 -0.45766161 2.1505899 -0.78954396 -2.7340308 -491.06082 0 1581000 -491.06083 -491.06083 -2.1055827 -7.5372127 1.581198 -0.36073325 -491.06083 0 1581100 -491.06083 -491.06083 0.20678357 0.038026308 0.61954727 -0.037222868 -491.06083 0 1581200 -491.06083 -491.06083 0.014490652 -0.0098637081 0.035661912 0.017673752 -491.06083 0 1581300 -491.06083 -491.06083 0.0012367096 -0.0015662432 0.0076824015 -0.0024060295 -491.06083 0 1581378 -491.06083 -491.06083 0.00018423215 0.0010035383 -0.0012266133 0.00077577136 -491.06083 0 Loop time of 21.1514 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.052820682 -491.060826282 -491.060826282 Force two-norm initial, final = 1.73322 1.50894e-06 Force max component initial, final = 1.59149 9.71569e-07 Final line search alpha, max atom move = 1 9.71569e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.087 | 19.087 | 19.087 | 0.0 | 90.24 Neigh | 0.66389 | 0.66389 | 0.66389 | 0.0 | 3.14 Comm | 0.51082 | 0.51082 | 0.51082 | 0.0 | 2.42 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.01 Other | | 0.8876 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581378 -490.8462 -490.8462 451.67801 -585.74411 -240.98456 2181.7627 -490.8462 0 1581400 -490.85446 -490.85446 80.401382 -271.73899 32.421471 480.52167 -490.85446 0 1581500 -490.85531 -490.85531 14.98026 21.666795 17.610994 5.6629921 -490.85531 0 1581600 -490.85535 -490.85535 1.1549257 1.8370302 -0.51084587 2.1385928 -490.85535 0 1581700 -490.85535 -490.85535 0.76582669 1.5430106 0.2107052 0.54376426 -490.85535 0 1581800 -490.85535 -490.85535 -0.023996716 -0.0074015755 -0.037287681 -0.027300891 -490.85535 0 1581900 -490.85535 -490.85535 -0.00051732685 -0.00060634709 -0.00063860621 -0.00030702726 -490.85535 0 1582000 -490.85535 -490.85535 -4.2394789e-06 -5.1893572e-06 -2.6489905e-06 -4.880089e-06 -490.85535 0 1582100 -490.85535 -490.85535 -4.7808928e-08 -2.5813577e-07 -1.082084e-07 2.2291739e-07 -490.85535 0 1582200 -490.85535 -490.85535 1.1118276e-08 -6.4191092e-08 6.6080544e-08 3.1465375e-08 -490.85535 0 1582300 -490.85535 -490.85535 -1.0948664e-08 -2.3632238e-08 -1.4338453e-08 5.1246967e-09 -490.85535 0 1582316 -490.85535 -490.85535 -1.0402768e-08 -8.0811693e-09 -2.1438006e-08 -1.6891297e-09 -490.85535 0 Loop time of 32.3122 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.846203948 -490.855348226 -490.855348226 Force two-norm initial, final = 1.88978 1.94685e-11 Force max component initial, final = 1.72809 1.69846e-11 Final line search alpha, max atom move = 1 1.69846e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.456 | 29.456 | 29.456 | 0.0 | 91.16 Neigh | 0.96815 | 0.96815 | 0.96815 | 0.0 | 3.00 Comm | 0.42033 | 0.42033 | 0.42033 | 0.0 | 1.30 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.00 Modify | 0.02267 | 0.02267 | 0.02267 | 0.0 | 0.07 Other | | 1.445 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582316 -490.6392 -490.6392 462.60825 -676.05535 -174.40237 2238.2825 -490.6392 0 1582400 -490.64841 -490.64841 13.334459 26.629687 -16.262924 29.636613 -490.64841 0 1582500 -490.64851 -490.64851 0.28588837 -2.0303687 0.5898945 2.2981393 -490.64851 0 1582600 -490.64851 -490.64851 0.78721887 2.9378736 -4.7275105 4.1512935 -490.64851 0 1582700 -490.64851 -490.64851 -0.073979889 -0.1227216 0.0051126175 -0.10433069 -490.64851 0 1582800 -490.64851 -490.64851 0.00040148676 0.00099616724 0.00041928367 -0.00021099063 -490.64851 0 1582900 -490.64851 -490.64851 -3.7025102e-06 1.4309592e-05 -3.0793563e-05 5.3764405e-06 -490.64851 0 1583000 -490.64851 -490.64851 -1.7667597e-07 3.481613e-07 -5.4215814e-07 -3.3603107e-07 -490.64851 0 1583042 -490.64851 -490.64851 2.7868949e-07 2.7635728e-07 4.244996e-07 1.3521158e-07 -490.64851 0 Loop time of 25.1276 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 = energy tolerance Energy initial, next-to-last, final = -490.639198871 -490.648510084 -490.648510084 Force two-norm initial, final = 1.94758 4.17921e-10 Force max component initial, final = 1.77335 3.36407e-10 Final line search alpha, max atom move = 1 3.36407e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.686 | 22.686 | 22.686 | 0.0 | 90.28 Neigh | 0.91849 | 0.91849 | 0.91849 | 0.0 | 3.66 Comm | 0.48726 | 0.48726 | 0.48726 | 0.0 | 1.94 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.01 Other | | 1.034 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583042 -490.44153 -490.44153 445.29654 -716.69428 -125.85243 2178.4363 -490.44153 0 1583100 -490.44998 -490.44998 7.6666996 1.8859969 18.327373 2.786729 -490.44998 0 1583200 -490.45012 -490.45012 -1.8920821 -2.0832049 3.4535123 -7.0465537 -490.45012 0 1583300 -490.45012 -490.45012 1.4871279 -1.0344547 6.290074 -0.79423552 -490.45012 0 1583400 -490.45013 -490.45013 -0.076660802 0.1544201 -0.038427146 -0.34597536 -490.45013 0 1583500 -490.45013 -490.45013 -1.2775041 -1.1104676 -0.76224947 -1.9597952 -490.45013 0 1583600 -490.45013 -490.45013 -0.071909257 -0.20898101 -0.0042962709 -0.0024504942 -490.45013 0 1583700 -490.45013 -490.45013 -0.050762964 -0.027200584 -0.07887498 -0.046213328 -490.45013 0 1583800 -490.45013 -490.45013 -0.011170835 -0.015757866 -0.016985769 -0.00076886977 -490.45013 0 1583900 -490.45013 -490.45013 -2.5317614e-08 2.4408856e-07 -3.0749089e-07 -1.2550507e-08 -490.45013 0 1583904 -490.45013 -490.45013 -8.3889149e-08 -1.9712954e-06 1.888812e-06 -1.6918408e-07 -490.45013 0 Loop time of 29.3236 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.441532947 -490.450125823 -490.450125823 Force two-norm initial, final = 1.90542 2.18144e-09 Force max component initial, final = 1.72646 1.56314e-09 Final line search alpha, max atom move = 1 1.56314e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.563 | 26.563 | 26.563 | 0.0 | 90.59 Neigh | 0.707 | 0.707 | 0.707 | 0.0 | 2.41 Comm | 0.62064 | 0.62064 | 0.62064 | 0.0 | 2.12 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.00 Modify | 0.002142 | 0.002142 | 0.002142 | 0.0 | 0.01 Other | | 1.43 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583904 -490.26071 -490.26071 413.71661 -699.43618 -84.897423 2025.4834 -490.26071 0 1584000 -490.26794 -490.26794 9.7192606 7.9905874 10.498548 10.668646 -490.26794 0 1584100 -490.26797 -490.26797 0.23646227 0.90986151 0.33172925 -0.53220394 -490.26797 0 1584200 -490.26797 -490.26797 0.21340139 0.063695672 0.40691686 0.16959164 -490.26797 0 1584300 -490.26797 -490.26797 -1.3159056 -0.83314435 -0.66023103 -2.4543415 -490.26797 0 1584400 -490.26797 -490.26797 0.018309588 0.0079596783 -0.0029621055 0.049931192 -490.26797 0 1584500 -490.26797 -490.26797 -0.010299328 0.0066677442 -0.0074121604 -0.030153568 -490.26797 0 1584600 -490.26797 -490.26797 0.001059486 0.0010868215 -0.0040793203 0.0061709567 -490.26797 0 1584700 -490.26797 -490.26797 -8.6706973e-06 -8.424499e-06 -8.1231273e-06 -9.4644657e-06 -490.26797 0 1584792 -490.26797 -490.26797 -1.6687686e-08 -2.1240841e-08 -1.3615374e-08 -1.5206842e-08 -490.26797 0 Loop time of 30.4843 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.260711293 -490.267973596 -490.267973596 Force two-norm initial, final = 1.77739 3.3262e-11 Force max component initial, final = 1.60572 1.68473e-11 Final line search alpha, max atom move = 1 1.68473e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.523 | 27.523 | 27.523 | 0.0 | 90.28 Neigh | 0.80519 | 0.80519 | 0.80519 | 0.0 | 2.64 Comm | 0.5359 | 0.5359 | 0.5359 | 0.0 | 1.76 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.022408 | 0.022408 | 0.022408 | 0.0 | 0.07 Other | | 1.598 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584792 -490.10226 -490.10226 363.42139 -648.04039 -57.407274 1795.7118 -490.10226 0 1584800 -490.10651 -490.10651 -399.57525 -52.774972 -1053.6398 -92.310933 -490.10651 0 1584900 -490.10785 -490.10785 -1.6999598 -2.5942911 -1.459806 -1.0457822 -490.10785 0 1585000 -490.10788 -490.10788 0.94033039 -2.3479695 2.9893174 2.1796433 -490.10788 0 1585100 -490.10788 -490.10788 -0.50416365 -0.71902334 0.10289636 -0.89636398 -490.10788 0 1585200 -490.10788 -490.10788 -0.0033077761 -0.0034677041 -0.0033174006 -0.0031382238 -490.10788 0 1585300 -490.10788 -490.10788 1.1914091e-06 6.0084978e-07 1.1282704e-05 -8.3093268e-06 -490.10788 0 1585400 -490.10788 -490.10788 7.4380385e-08 3.9729546e-08 9.6884676e-08 8.6526934e-08 -490.10788 0 1585437 -490.10788 -490.10788 1.4630178e-08 1.3102837e-08 1.2129939e-09 2.9574704e-08 -490.10788 0 Loop time of 22.0603 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.102260001 -490.107879306 -490.107879306 Force two-norm initial, final = 1.58163 3.18394e-11 Force max component initial, final = 1.42397 2.34495e-11 Final line search alpha, max atom move = 1 2.34495e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.837 | 19.837 | 19.837 | 0.0 | 89.92 Neigh | 0.63743 | 0.63743 | 0.63743 | 0.0 | 2.89 Comm | 0.42569 | 0.42569 | 0.42569 | 0.0 | 1.93 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.08 Other | | 1.142 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71078 ave 71078 max 71078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71078 Ave neighs/atom = 612.741 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585437 -489.97015 -489.97015 306.28446 -554.65078 -36.894968 1510.3991 -489.97015 0 1585500 -489.974 -489.974 -8.6351027 -29.971615 -83.277117 87.343424 -489.974 0 1585600 -489.97409 -489.97409 -0.9194393 -4.6101405 -3.8112545 5.6630771 -489.97409 0 1585700 -489.97409 -489.97409 -0.95543745 -3.1735062 0.85453948 -0.54734564 -489.97409 0 1585800 -489.97409 -489.97409 0.18926921 0.28548044 0.12994342 0.15238377 -489.97409 0 1585900 -489.97409 -489.97409 0.00391531 0.0036687965 0.0010899707 0.0069871628 -489.97409 0 1586000 -489.97409 -489.97409 4.2515686e-06 5.7559054e-06 3.669034e-05 -2.969154e-05 -489.97409 0 1586100 -489.97409 -489.97409 2.2383266e-06 2.4524361e-06 2.6668843e-06 1.5956594e-06 -489.97409 0 1586180 -489.97409 -489.97409 -4.4808743e-08 -4.1072594e-07 3.1646709e-07 -4.0167374e-08 -489.97409 0 Loop time of 25.8581 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.97015494 -489.974087799 -489.974087799 Force two-norm initial, final = 1.33212 4.14455e-10 Force max component initial, final = 1.19803 3.25904e-10 Final line search alpha, max atom move = 1 3.25904e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.035 | 23.035 | 23.035 | 0.0 | 89.08 Neigh | 1.0574 | 1.0574 | 1.0574 | 0.0 | 4.09 Comm | 0.37631 | 0.37631 | 0.37631 | 0.0 | 1.46 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.022245 | 0.022245 | 0.022245 | 0.0 | 0.09 Other | | 1.367 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586180 -489.86709 -489.86709 237.94534 -446.28363 -23.049606 1183.1692 -489.86709 0 1586200 -489.86919 -489.86919 -50.485805 -116.02754 -1.3630394 -34.06683 -489.86919 0 1586300 -489.86949 -489.86949 3.4916826 2.6284534 4.5276604 3.3189341 -489.86949 0 1586400 -489.8695 -489.8695 -0.44959597 -0.56184426 0.072904345 -0.85984798 -489.8695 0 1586500 -489.8695 -489.8695 -0.077890743 -0.15757338 -0.072738816 -0.0033600349 -489.8695 0 1586600 -489.8695 -489.8695 -1.5036408e-05 -0.013319219 0.00096961903 0.01230449 -489.8695 0 1586700 -489.8695 -489.8695 -2.2605968e-05 -2.5601397e-05 -2.2577455e-05 -1.9639053e-05 -489.8695 0 1586761 -489.8695 -489.8695 -1.5333508e-08 -1.3561731e-06 1.834385e-06 -5.2421244e-07 -489.8695 0 Loop time of 20.225 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 = -489.867090085 -489.86949797 -489.86949797 Force two-norm initial, final = 1.04644 2.45295e-09 Force max component initial, final = 0.938679 1.45551e-09 Final line search alpha, max atom move = 1 1.45551e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.043 | 18.043 | 18.043 | 0.0 | 89.21 Neigh | 0.83918 | 0.83918 | 0.83918 | 0.0 | 4.15 Comm | 0.29887 | 0.29887 | 0.29887 | 0.0 | 1.48 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.01 Other | | 1.042 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586761 -489.79487 -489.79487 167.64802 -314.80836 -13.191867 830.94429 -489.79487 0 1586800 -489.796 -489.796 -26.380062 -103.06324 -104.09144 128.01449 -489.796 0 1586900 -489.79606 -489.79606 -0.78986974 -2.0035031 4.0153167 -4.3814228 -489.79606 0 1587000 -489.79606 -489.79606 1.7059854 2.1694285 1.2898876 1.6586402 -489.79606 0 1587100 -489.79606 -489.79606 -0.22985017 -0.27783616 -0.50657945 0.094865092 -489.79606 0 1587200 -489.79606 -489.79606 0.10901938 -0.016741955 0.41628853 -0.072488446 -489.79606 0 1587300 -489.79606 -489.79606 0.12408209 0.14770491 0.06359744 0.16094391 -489.79606 0 1587400 -489.79606 -489.79606 0.052781648 0.088868022 -0.067702664 0.13717959 -489.79606 0 1587500 -489.79606 -489.79606 0.0047761711 0.0040985856 0.0049252394 0.0053046883 -489.79606 0 1587600 -489.79606 -489.79606 -0.00020977375 -0.00041009213 -2.5243024e-06 -0.00021670481 -489.79606 0 1587700 -489.79606 -489.79606 4.0223842e-08 6.280588e-07 -7.9412204e-07 2.8673477e-07 -489.79606 0 1587709 -489.79606 -489.79606 7.5194819e-08 7.0723425e-08 5.8762845e-08 9.6098188e-08 -489.79606 0 Loop time of 32.0144 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.794869468 -489.796064104 -489.796064104 Force two-norm initial, final = 0.735376 1.79051e-10 Force max component initial, final = 0.659354 7.62505e-11 Final line search alpha, max atom move = 1 7.62505e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.363 | 29.363 | 29.363 | 0.0 | 91.72 Neigh | 0.55998 | 0.55998 | 0.55998 | 0.0 | 1.75 Comm | 0.69445 | 0.69445 | 0.69445 | 0.0 | 2.17 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0023463 | 0.0023463 | 0.0023463 | 0.0 | 0.01 Other | | 1.394 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587709 -489.75455 -489.75455 95.339911 -175.87585 -5.6987705 467.59435 -489.75455 0 1587800 -489.75494 -489.75494 -3.2072616 -3.1633315 0.58068448 -7.0391379 -489.75494 0 1587900 -489.75494 -489.75494 0.14495332 1.7891948 0.1120455 -1.4663804 -489.75494 0 1588000 -489.75494 -489.75494 0.25631447 0.28379141 0.18441621 0.30073579 -489.75494 0 1588100 -489.75494 -489.75494 -0.00027683638 -0.0017763036 0.00013352957 0.00081226494 -489.75494 0 1588200 -489.75494 -489.75494 2.3633219e-06 5.9381993e-08 -1.2274835e-06 8.2580673e-06 -489.75494 0 1588300 -489.75494 -489.75494 -3.7569564e-09 -4.5661977e-09 -4.342819e-09 -2.3618524e-09 -489.75494 0 1588400 -489.75494 -489.75494 -1.1648946e-08 -2.1027369e-08 -1.8381233e-09 -1.2081346e-08 -489.75494 0 1588459 -489.75494 -489.75494 1.6543141e-09 8.1116055e-09 1.543136e-09 -4.6917991e-09 -489.75494 0 Loop time of 25.1818 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 = -489.754549189 -489.754938894 -489.754938894 Force two-norm initial, final = 0.413753 9.77786e-12 Force max component initial, final = 0.371082 6.4381e-12 Final line search alpha, max atom move = 1 6.4381e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.126 | 23.126 | 23.126 | 0.0 | 91.84 Neigh | 0.28936 | 0.28936 | 0.28936 | 0.0 | 1.15 Comm | 0.44235 | 0.44235 | 0.44235 | 0.0 | 1.76 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 0.01 Other | | 1.322 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588459 -489.7467 -489.7467 17.600612 -35.04441 -2.5665422 90.412787 -489.7467 0 1588500 -489.74673 -489.74673 4.9707791 -0.18886111 21.397161 -6.2959631 -489.74673 0 1588600 -489.74673 -489.74673 0.29056274 0.31708696 0.7949755 -0.24037425 -489.74673 0 1588700 -489.74674 -489.74674 0.27212515 0.24284006 0.34777663 0.22575875 -489.74674 0 1588783 -489.74674 -489.74674 -0.030400524 0.0043919728 -0.022612332 -0.072981211 -489.74674 0 Loop time of 10.9367 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.746702104 -489.746735015 -489.746735015 Force two-norm initial, final = 0.0844092 8.82682e-05 Force max component initial, final = 0.0717566 5.79216e-05 Final line search alpha, max atom move = 1 5.79216e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.081 | 10.081 | 10.081 | 0.0 | 92.18 Neigh | 0.12507 | 0.12507 | 0.12507 | 0.0 | 1.14 Comm | 0.17037 | 0.17037 | 0.17037 | 0.0 | 1.56 Output | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.19 Modify | 0.021132 | 0.021132 | 0.021132 | 0.0 | 0.19 Other | | 0.5182 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 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 : 1588783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588783 -489.77139 -489.77139 -57.529456 107.25253 0.22681138 -280.06771 -489.77139 0 1588800 -489.77152 -489.77152 28.679333 87.573314 40.258499 -41.793814 -489.77152 0 1588900 -489.77154 -489.77154 -1.0741998 2.7302815 -2.7463039 -3.2065769 -489.77154 0 1589000 -489.77154 -489.77154 -1.472013 -2.5852704 -1.4573369 -0.37343163 -489.77154 0 1589100 -489.77154 -489.77154 0.28621524 0.46368074 -1.2463577 1.6413227 -489.77154 0 1589200 -489.77154 -489.77154 -0.61823233 -0.31214902 -1.0562706 -0.48627739 -489.77154 0 1589300 -489.77154 -489.77154 -0.00041199028 -0.0011534657 0.0033286565 -0.0034111616 -489.77154 0 1589344 -489.77154 -489.77154 -0.00061208584 -0.0041020956 -0.0015838812 0.0038497192 -489.77154 0 Loop time of 19.1789 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.771392834 -489.771544874 -489.771544874 Force two-norm initial, final = 0.249014 6.33711e-06 Force max component initial, final = 0.22228 3.25546e-06 Final line search alpha, max atom move = 1 3.25546e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.313 | 17.313 | 17.313 | 0.0 | 90.27 Neigh | 0.51578 | 0.51578 | 0.51578 | 0.0 | 2.69 Comm | 0.42107 | 0.42107 | 0.42107 | 0.0 | 2.20 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.01 Other | | 0.9271 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70970 ave 70970 max 70970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70970 Ave neighs/atom = 611.81 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589344 -489.82832 -489.82832 -128.41562 246.05763 6.3506455 -637.65513 -489.82832 0 1589400 -489.82902 -489.82902 -61.571471 -81.409396 -53.834271 -49.470744 -489.82902 0 1589500 -489.82905 -489.82905 -4.7066689 -4.8058822 -6.9595486 -2.3545761 -489.82905 0 1589600 -489.82905 -489.82905 -1.3470598 -1.9586876 -1.8819541 -0.20053785 -489.82905 0 1589700 -489.82905 -489.82905 -2.2353261 -6.2909499 0.43749646 -0.85252495 -489.82905 0 1589800 -489.82905 -489.82905 0.011711984 0.18428212 -0.21458362 0.065437447 -489.82905 0 1589900 -489.82905 -489.82905 0.0003694423 -0.0030937469 -0.0012709958 0.0054730696 -489.82905 0 1590000 -489.82905 -489.82905 -5.9733534e-05 -0.0014116723 -0.00052938604 0.0017618577 -489.82905 0 1590100 -489.82905 -489.82905 -1.6268675e-05 -3.4929978e-05 2.878257e-06 -1.6754304e-05 -489.82905 0 1590156 -489.82905 -489.82905 8.7885344e-08 1.1133118e-07 5.4092331e-08 9.8232515e-08 -489.82905 0 Loop time of 27.3705 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 = -489.828323706 -489.829051029 -489.829051029 Force two-norm initial, final = 0.565433 1.83511e-10 Force max component initial, final = 0.506063 8.83415e-11 Final line search alpha, max atom move = 1 8.83415e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.977 | 24.977 | 24.977 | 0.0 | 91.26 Neigh | 0.51906 | 0.51906 | 0.51906 | 0.0 | 1.90 Comm | 0.48283 | 0.48283 | 0.48283 | 0.0 | 1.76 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0019512 | 0.0019512 | 0.0019512 | 0.0 | 0.01 Other | | 1.389 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590156 -489.91665 -489.91665 -196.39582 370.48864 15.208071 -974.88419 -489.91665 0 1590200 -489.91825 -489.91825 -17.674844 -38.788569 -12.984737 -1.2512274 -489.91825 0 1590300 -489.91835 -489.91835 2.7301867 3.9951565 2.8856157 1.3097879 -489.91835 0 1590400 -489.91836 -489.91836 0.40908417 0.64739211 -1.3900393 1.9698997 -489.91836 0 1590500 -489.91836 -489.91836 -0.07827016 0.73635316 0.37556652 -1.3467302 -489.91836 0 1590600 -489.91836 -489.91836 -0.0054550435 0.12828662 -0.025367041 -0.11928471 -489.91836 0 1590700 -489.91836 -489.91836 0.00268122 0.016727393 -0.023445814 0.014762081 -489.91836 0 1590800 -489.91836 -489.91836 3.3014279e-05 0.00036381377 -0.00087572544 0.00061095451 -489.91836 0 1590900 -489.91836 -489.91836 2.5665074e-07 1.2232198e-07 4.8676064e-07 1.6086961e-07 -489.91836 0 1590987 -489.91836 -489.91836 -4.0258259e-08 -2.7197748e-08 -5.0323232e-08 -4.3253796e-08 -489.91836 0 Loop time of 28.2399 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.916647163 -489.918358755 -489.918358755 Force two-norm initial, final = 0.862905 6.3645e-11 Force max component initial, final = 0.773623 3.993e-11 Final line search alpha, max atom move = 1 3.993e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.29 | 25.29 | 25.29 | 0.0 | 89.56 Neigh | 0.8541 | 0.8541 | 0.8541 | 0.0 | 3.02 Comm | 0.62641 | 0.62641 | 0.62641 | 0.0 | 2.22 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.022405 | 0.022405 | 0.022405 | 0.0 | 0.08 Other | | 1.446 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590987 -490.03491 -490.03491 -261.45592 481.70199 26.683357 -1292.7531 -490.03491 0 1591000 -490.03727 -490.03727 -78.614007 129.58295 -191.51615 -173.90881 -490.03727 0 1591100 -490.03793 -490.03793 11.800603 71.393848 -6.3996037 -29.592434 -490.03793 0 1591200 -490.03795 -490.03795 0.35520076 2.907927 0.32211893 -2.1644436 -490.03795 0 1591300 -490.03795 -490.03795 -0.22859591 -0.27972622 -0.40398041 -0.0020811034 -490.03795 0 1591400 -490.03795 -490.03795 0.43166761 0.039643495 0.43784145 0.81751788 -490.03795 0 1591500 -490.03795 -490.03795 0.0044201104 0.030115999 -0.033185305 0.016329638 -490.03795 0 1591600 -490.03795 -490.03795 0.00039487365 0.0014601154 -0.00020711233 -6.838209e-05 -490.03795 0 1591700 -490.03795 -490.03795 7.7204717e-08 -2.1372264e-06 7.1046198e-07 1.6583786e-06 -490.03795 0 1591784 -490.03795 -490.03795 -1.7948486e-08 -1.9547438e-08 7.5284874e-09 -4.1826507e-08 -490.03795 0 Loop time of 27.2676 on 1 procs for 797 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 = -490.034912722 -490.037949212 -490.037949212 Force two-norm initial, final = 1.14148 4.2164e-11 Force max component initial, final = 1.02571 3.31892e-11 Final line search alpha, max atom move = 1 3.31892e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.889 | 24.889 | 24.889 | 0.0 | 91.28 Neigh | 0.48548 | 0.48548 | 0.48548 | 0.0 | 1.78 Comm | 0.49096 | 0.49096 | 0.49096 | 0.0 | 1.80 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.08 Other | | 1.38 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591784 -490.18083 -490.18083 -319.59552 570.52924 43.301067 -1572.6169 -490.18083 0 1591800 -490.18448 -490.18448 -189.85795 -270.5676 79.61375 -378.61998 -490.18448 0 1591900 -490.18538 -490.18538 -0.27266177 -7.6765458 11.615518 -4.7569571 -490.18538 0 1592000 -490.18541 -490.18541 -1.321431 -1.2099217 -1.9588662 -0.79550507 -490.18541 0 1592100 -490.18541 -490.18541 -1.381697 2.780244e-05 -5.529022 1.3839031 -490.18541 0 1592200 -490.18541 -490.18541 -0.05466674 -0.15847549 0.10749496 -0.1130197 -490.18541 0 1592300 -490.18541 -490.18541 -0.00023826392 -0.00035070949 -0.00013594619 -0.00022813607 -490.18541 0 1592400 -490.18541 -490.18541 -5.5802922e-07 7.9164733e-08 -3.2707359e-07 -1.4261788e-06 -490.18541 0 1592500 -490.18541 -490.18541 -1.9999675e-07 -9.3536929e-08 -5.0987657e-08 -4.5546567e-07 -490.18541 0 1592533 -490.18541 -490.18541 1.194386e-07 1.9148259e-07 1.0244248e-07 6.4390732e-08 -490.18541 0 Loop time of 26.0053 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.18083204 -490.185409572 -490.185409572 Force two-norm initial, final = 1.38491 1.81673e-10 Force max component initial, final = 1.24752 1.51836e-10 Final line search alpha, max atom move = 1 1.51836e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.002 | 23.002 | 23.002 | 0.0 | 88.45 Neigh | 1.2965 | 1.2965 | 1.2965 | 0.0 | 4.99 Comm | 0.52043 | 0.52043 | 0.52043 | 0.0 | 2.00 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.018123 | 0.018123 | 0.018123 | 0.0 | 0.07 Other | | 1.168 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 100 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592533 -490.35109 -490.35109 -366.99614 634.09548 66.443262 -1801.5272 -490.35109 0 1592600 -490.35701 -490.35701 -42.548858 21.197112 -60.079988 -88.7637 -490.35701 0 1592700 -490.35725 -490.35725 -6.2440349 -6.6345941 5.0313921 -17.128903 -490.35725 0 1592800 -490.35725 -490.35725 -2.8813607 -2.4790615 -6.4634284 0.29840789 -490.35725 0 1592900 -490.35725 -490.35725 0.82036084 -0.51931626 4.8741769 -1.8937781 -490.35725 0 1593000 -490.35725 -490.35725 0.063237673 0.027211793 0.24488036 -0.082379134 -490.35725 0 1593100 -490.35725 -490.35725 0.0071066202 0.010370735 -0.0013564821 0.012305608 -490.35725 0 1593200 -490.35725 -490.35725 0.0012934108 0.0012240652 0.0023582052 0.00029796187 -490.35725 0 1593300 -490.35725 -490.35725 5.662009e-06 8.342116e-06 7.1379114e-06 1.5059996e-06 -490.35725 0 1593367 -490.35725 -490.35725 2.9483073e-08 5.4271929e-08 6.5164213e-09 2.7660869e-08 -490.35725 0 Loop time of 28.1276 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.351094432 -490.35725103 -490.35725103 Force two-norm initial, final = 1.58255 6.19305e-11 Force max component initial, final = 1.42877 4.30218e-11 Final line search alpha, max atom move = 1 4.30218e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.251 | 25.251 | 25.251 | 0.0 | 89.77 Neigh | 0.93474 | 0.93474 | 0.93474 | 0.0 | 3.32 Comm | 0.64992 | 0.64992 | 0.64992 | 0.0 | 2.31 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 0.01 Other | | 1.29 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71130 ave 71130 max 71130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71130 Ave neighs/atom = 613.19 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593367 -490.54093 -490.54093 -406.69908 658.01163 96.528674 -1974.6376 -490.54093 0 1593400 -490.54762 -490.54762 41.7263 -47.304325 198.16325 -25.680027 -490.54762 0 1593500 -490.54848 -490.54848 -6.0013822 -7.143118 -6.7107438 -4.150285 -490.54848 0 1593600 -490.5485 -490.5485 1.1570033 3.194839 2.6305016 -2.3543306 -490.5485 0 1593700 -490.5485 -490.5485 1.32733 3.6603879 2.6850418 -2.3634398 -490.5485 0 1593800 -490.5485 -490.5485 0.10571073 -0.2710094 -0.17321702 0.7613586 -490.5485 0 1593900 -490.5485 -490.5485 0.0070974568 0.07030732 -0.065418142 0.016403193 -490.5485 0 1594000 -490.5485 -490.5485 -0.0036154877 -0.0018938931 -0.0049448885 -0.0040076815 -490.5485 0 1594100 -490.5485 -490.5485 0.0001609105 5.2649216e-05 -5.778377e-05 0.00048786607 -490.5485 0 1594200 -490.5485 -490.5485 -4.9925784e-09 -3.3625454e-07 4.8629317e-07 -1.6501636e-07 -490.5485 0 1594300 -490.5485 -490.5485 -2.3689691e-08 2.8966969e-08 -7.6518425e-08 -2.3517618e-08 -490.5485 0 1594380 -490.5485 -490.5485 -1.8027798e-08 -1.6032711e-08 -3.6901419e-08 -1.1492653e-09 -490.5485 0 Loop time of 30.753 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 = -490.540927339 -490.548501101 -490.548501101 Force two-norm initial, final = 1.72676 3.44208e-11 Force max component initial, final = 1.56563 2.92516e-11 Final line search alpha, max atom move = 1 2.92516e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.817 | 27.817 | 27.817 | 0.0 | 90.45 Neigh | 1.0763 | 1.0763 | 1.0763 | 0.0 | 3.50 Comm | 0.52152 | 0.52152 | 0.52152 | 0.0 | 1.70 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0023344 | 0.0023344 | 0.0023344 | 0.0 | 0.01 Other | | 1.335 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594380 -490.74384 -490.74384 -424.91934 649.17043 139.0461 -2062.9746 -490.74384 0 1594400 -490.75095 -490.75095 36.996979 -285.9795 280.98303 115.98741 -490.75095 0 1594500 -490.75231 -490.75231 35.546385 1.1558791 92.928099 12.555177 -490.75231 0 1594600 -490.75238 -490.75238 -6.6895385 -10.959857 -1.8794683 -7.2292898 -490.75238 0 1594700 -490.75238 -490.75238 0.23150747 1.1111811 -2.203254 1.7865954 -490.75238 0 1594800 -490.75238 -490.75238 0.22617279 0.28606635 0.90128717 -0.50883514 -490.75238 0 1594900 -490.75238 -490.75238 0.0049879855 -0.033714372 0.01917788 0.029500448 -490.75238 0 1594903 -490.75238 -490.75238 -0.033077202 -0.04525707 -0.062611138 0.0086366011 -490.75238 0 Loop time of 16.4336 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.743844672 -490.752383577 -490.752383577 Force two-norm initial, final = 1.79805 7.3406e-05 Force max component initial, final = 1.63519 4.96161e-05 Final line search alpha, max atom move = 1 4.96161e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.496 | 14.496 | 14.496 | 0.0 | 88.21 Neigh | 1.0168 | 1.0168 | 1.0168 | 0.0 | 6.19 Comm | 0.33373 | 0.33373 | 0.33373 | 0.0 | 2.03 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.017534 | 0.017534 | 0.017534 | 0.0 | 0.11 Other | | 0.5694 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 Neighbor list builds = 107 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594903 -490.95126 -490.95126 -426.95207 592.15317 192.24434 -2065.2537 -490.95126 0 1595000 -490.96002 -490.96002 9.95067 27.672937 4.4061777 -2.2271045 -490.96002 0 1595100 -490.96007 -490.96007 -0.97456193 -1.2421746 3.8104422 -5.4919533 -490.96007 0 1595200 -490.96007 -490.96007 1.2201004 0.77652353 2.6370632 0.24671453 -490.96007 0 1595300 -490.96007 -490.96007 -0.50396737 -0.78688708 -0.14969101 -0.57532401 -490.96007 0 1595400 -490.96007 -490.96007 0.22618282 0.38353865 0.20312217 0.091887633 -490.96007 0 1595500 -490.96007 -490.96007 0.00055949821 -0.022657352 -0.035022949 0.059358795 -490.96007 0 1595600 -490.96007 -490.96007 -0.00094029601 0.0017306999 -0.00078070059 -0.0037708873 -490.96007 0 1595700 -490.96007 -490.96007 -8.6738699e-06 -9.2845995e-06 -1.0090913e-05 -6.6460973e-06 -490.96007 0 1595800 -490.96007 -490.96007 6.3894078e-08 5.7763988e-08 9.6263283e-08 3.7654963e-08 -490.96007 0 1595845 -490.96007 -490.96007 5.4339121e-08 3.8238638e-08 1.457761e-07 -2.0997377e-08 -490.96007 0 Loop time of 28.3945 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 = -490.951260324 -490.960070774 -490.960070774 Force two-norm initial, final = 1.7918 1.21787e-10 Force max component initial, final = 1.63651 1.15484e-10 Final line search alpha, max atom move = 1 1.15484e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.883 | 25.883 | 25.883 | 0.0 | 91.16 Neigh | 0.7197 | 0.7197 | 0.7197 | 0.0 | 2.53 Comm | 0.45554 | 0.45554 | 0.45554 | 0.0 | 1.60 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.018489 | 0.018489 | 0.018489 | 0.0 | 0.07 Other | | 1.317 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595845 -491.15257 -491.15257 -409.9947 480.93395 259.47103 -1970.3891 -491.15257 0 1595900 -491.16049 -491.16049 54.427478 132.99797 1.41132 28.873142 -491.16049 0 1596000 -491.16079 -491.16079 0.81271981 1.5776719 1.3183061 -0.45781856 -491.16079 0 1596100 -491.16079 -491.16079 4.7235137 9.7663777 2.956767 1.4473964 -491.16079 0 1596200 -491.16079 -491.16079 -1.6899158 -1.6842431 -2.0512694 -1.334235 -491.16079 0 1596300 -491.16079 -491.16079 -1.8217608e-05 -0.00051964675 -0.00034749085 0.00081248478 -491.16079 0 1596400 -491.16079 -491.16079 -2.2620981e-05 1.7412843e-06 1.2997662e-05 -8.2601889e-05 -491.16079 0 1596500 -491.16079 -491.16079 -8.6292494e-08 -9.5331324e-08 -7.9188187e-08 -8.4357972e-08 -491.16079 0 1596600 -491.16079 -491.16079 1.0319609e-08 1.225804e-07 4.0159094e-09 -9.5637484e-08 -491.16079 0 1596659 -491.16079 -491.16079 8.957968e-09 1.2079218e-08 4.3383989e-09 1.0456287e-08 -491.16079 0 Loop time of 24.7351 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 = energy tolerance Energy initial, next-to-last, final = -491.152569317 -491.160789759 -491.160789759 Force two-norm initial, final = 1.7004 1.93996e-11 Force max component initial, final = 1.56088 9.56399e-12 Final line search alpha, max atom move = 1 9.56399e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.379 | 22.379 | 22.379 | 0.0 | 90.48 Neigh | 0.68027 | 0.68027 | 0.68027 | 0.0 | 2.75 Comm | 0.48786 | 0.48786 | 0.48786 | 0.0 | 1.97 Output | 0.016729 | 0.016729 | 0.016729 | 0.0 | 0.07 Modify | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 0.01 Other | | 1.169 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596659 -491.33572 -491.33572 -368.36656 318.32289 337.81864 -1761.2412 -491.33572 0 1596700 -491.34186 -491.34186 -186.75023 -194.58039 -139.75822 -225.91208 -491.34186 0 1596800 -491.34243 -491.34243 7.2289907 21.751242 -6.0357546 5.9714845 -491.34243 0 1596900 -491.34246 -491.34246 1.1909009 1.2943025 2.3239352 -0.045535064 -491.34246 0 1597000 -491.34246 -491.34246 -0.51631695 -0.94407117 -0.73342366 0.12854398 -491.34246 0 1597100 -491.34246 -491.34246 0.00091019308 0.25091631 -0.086604975 -0.16158076 -491.34246 0 1597200 -491.34246 -491.34246 -0.010667792 -0.025792851 -0.011355738 0.0051452124 -491.34246 0 1597300 -491.34246 -491.34246 -3.6045437e-06 5.855065e-05 7.5691252e-05 -0.00014505553 -491.34246 0 1597400 -491.34246 -491.34246 -3.415471e-06 -3.7209229e-06 -4.070795e-06 -2.454695e-06 -491.34246 0 1597500 -491.34246 -491.34246 -9.6863681e-09 -9.1074421e-09 -6.7765801e-09 -1.3175082e-08 -491.34246 0 1597532 -491.34246 -491.34246 7.7806853e-09 1.0877541e-08 5.7949849e-09 6.6695296e-09 -491.34246 0 Loop time of 26.7815 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.335720344 -491.342456328 -491.342456328 Force two-norm initial, final = 1.51629 1.38603e-11 Force max component initial, final = 1.39482 8.61098e-12 Final line search alpha, max atom move = 1 8.61098e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.03 | 24.03 | 24.03 | 0.0 | 89.73 Neigh | 0.91545 | 0.91545 | 0.91545 | 0.0 | 3.42 Comm | 0.48226 | 0.48226 | 0.48226 | 0.0 | 1.80 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.055122 | 0.055122 | 0.055122 | 0.0 | 0.21 Other | | 1.298 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597532 -491.48834 -491.48834 -305.08991 107.96537 419.35052 -1442.5856 -491.48834 0 1597600 -491.49293 -491.49293 -11.633955 -38.469466 6.4929881 -2.9253864 -491.49293 0 1597700 -491.49298 -491.49298 5.5973646 -1.3156788 4.9745469 13.133226 -491.49298 0 1597800 -491.49298 -491.49298 2.9476547 2.0437931 3.963538 2.8356329 -491.49298 0 1597900 -491.49298 -491.49298 1.1571736 1.0552919 1.0890965 1.3271325 -491.49298 0 1598000 -491.49298 -491.49298 -0.063248593 0.88920707 -1.0398559 -0.039096984 -491.49298 0 1598100 -491.49298 -491.49298 0.0059649346 0.025300785 -0.019556132 0.01215015 -491.49298 0 1598160 -491.49298 -491.49298 -0.0090563202 -0.015580257 0.0020034645 -0.013592168 -491.49298 0 Loop time of 19.2989 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.48833997 -491.492982224 -491.492982224 Force two-norm initial, final = 1.25407 1.66789e-05 Force max component initial, final = 1.14219 1.23325e-05 Final line search alpha, max atom move = 1 1.23325e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.294 | 17.294 | 17.294 | 0.0 | 89.61 Neigh | 0.81053 | 0.81053 | 0.81053 | 0.0 | 4.20 Comm | 0.34976 | 0.34976 | 0.34976 | 0.0 | 1.81 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.01 Other | | 0.8427 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598160 -491.59983 -491.59983 -228.75796 -137.86632 502.84045 -1051.248 -491.59983 0 1598200 -491.60208 -491.60208 -56.974233 -16.932137 -109.37349 -44.617066 -491.60208 0 1598300 -491.60233 -491.60233 -1.2153448 -2.0363608 -0.2174723 -1.3922012 -491.60233 0 1598400 -491.60234 -491.60234 -0.7569066 -1.6670017 -1.3472466 0.74352843 -491.60234 0 1598500 -491.60234 -491.60234 0.21698354 0.22893201 0.2353335 0.18668511 -491.60234 0 1598600 -491.60234 -491.60234 0.0025890978 -0.00055358551 0.0056581524 0.0026627264 -491.60234 0 1598700 -491.60234 -491.60234 -4.2007805e-06 -2.9466304e-06 1.2235817e-06 -1.0879293e-05 -491.60234 0 1598800 -491.60234 -491.60234 9.437918e-09 -1.4005417e-07 1.3837581e-07 2.9992114e-08 -491.60234 0 1598900 -491.60234 -491.60234 1.1589902e-09 -3.0902621e-09 -5.5017344e-10 7.1174061e-09 -491.60234 0 1598922 -491.60234 -491.60234 1.4023769e-10 -4.9154075e-09 1.0383727e-08 -5.0476068e-09 -491.60234 0 Loop time of 22.9127 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.599829394 -491.602336516 -491.602336516 Force two-norm initial, final = 0.971305 1.0615e-11 Force max component initial, final = 0.832188 8.21747e-12 Final line search alpha, max atom move = 1 8.21747e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.695 | 20.695 | 20.695 | 0.0 | 90.32 Neigh | 0.63891 | 0.63891 | 0.63891 | 0.0 | 2.79 Comm | 0.4923 | 0.4923 | 0.4923 | 0.0 | 2.15 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.018171 | 0.018171 | 0.018171 | 0.0 | 0.08 Other | | 1.068 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598922 -491.66369 -491.66369 -128.50429 -377.95552 582.37869 -589.93604 -491.66369 0 1599000 -491.66456 -491.66456 -11.948286 -16.503328 -15.439561 -3.9019683 -491.66456 0 1599100 -491.66459 -491.66459 -3.9207034 -5.7164901 -2.5111538 -3.5344662 -491.66459 0 1599200 -491.66459 -491.66459 -0.38149257 -2.0052112 -1.0242999 1.8850334 -491.66459 0 1599300 -491.66459 -491.66459 0.023207742 -0.043688032 0.077075736 0.036235521 -491.66459 0 1599400 -491.66459 -491.66459 -0.00015871073 -0.00053662569 0.0015667293 -0.0015062358 -491.66459 0 1599500 -491.66459 -491.66459 -2.5567488e-06 -0.00012162196 0.00017264508 -5.8693364e-05 -491.66459 0 1599501 -491.66459 -491.66459 3.4894521e-06 6.3168004e-05 -6.9168257e-05 1.6468609e-05 -491.66459 0 Loop time of 17.4583 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 = -491.663694965 -491.664586539 -491.664586539 Force two-norm initial, final = 0.739618 1.36035e-07 Force max component initial, final = 0.466942 5.47313e-08 Final line search alpha, max atom move = 1 5.47313e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.748 | 15.748 | 15.748 | 0.0 | 90.20 Neigh | 0.42878 | 0.42878 | 0.42878 | 0.0 | 2.46 Comm | 0.39374 | 0.39374 | 0.39374 | 0.0 | 2.26 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.01 Other | | 0.8864 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 1599501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599501 -491.67923 -491.67923 -34.465289 -600.60107 639.71275 -142.50755 -491.67923 0 1599600 -491.67943 -491.67943 -4.2936726 -9.8920435 -5.4134631 2.4244887 -491.67943 0 1599700 -491.67943 -491.67943 0.027133767 -0.27155855 0.16053356 0.19242629 -491.67943 0 1599800 -491.67943 -491.67943 -0.14878781 -0.12000506 -0.13360331 -0.19275506 -491.67943 0 1599900 -491.67943 -491.67943 -0.034279824 -0.037200004 -0.033519805 -0.032119663 -491.67943 0 1600000 -491.67943 -491.67943 -3.6130186e-06 -2.7378938e-06 -5.5702308e-06 -2.530931e-06 -491.67943 0 1600100 -491.67943 -491.67943 -3.5985333e-07 -1.1085238e-06 1.3773868e-07 -1.0877486e-07 -491.67943 0 1600200 -491.67943 -491.67943 1.8538681e-10 -8.477203e-10 -1.4289449e-09 2.8328257e-09 -491.67943 0 1600264 -491.67943 -491.67943 -1.2031473e-08 -2.6158808e-08 -3.7248706e-09 -6.2107403e-09 -491.67943 0 Loop time of 22.459 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.679225068 -491.679425834 -491.679425834 Force two-norm initial, final = 0.705377 2.17816e-11 Force max component initial, final = 0.506303 2.07082e-11 Final line search alpha, max atom move = 1 2.07082e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.596 | 20.596 | 20.596 | 0.0 | 91.70 Neigh | 0.1155 | 0.1155 | 0.1155 | 0.0 | 0.51 Comm | 0.4041 | 0.4041 | 0.4041 | 0.0 | 1.80 Output | 0.016663 | 0.016663 | 0.016663 | 0.0 | 0.07 Modify | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 0.01 Other | | 1.325 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600264 -491.65171 -491.65171 53.476519 -779.24044 669.0378 270.6322 -491.65171 0 1600300 -491.65206 -491.65206 9.0622356 -3.2312672 -2.4096001 32.827574 -491.65206 0 1600400 -491.65207 -491.65207 -1.3192269 -1.1951931 -1.9849143 -0.77757319 -491.65207 0 1600500 -491.65207 -491.65207 -0.14882981 -0.54977693 0.31740616 -0.21411865 -491.65207 0 1600600 -491.65207 -491.65207 -0.0096083753 -0.042928332 0.02463076 -0.010527554 -491.65207 0 1600700 -491.65207 -491.65207 1.0933568e-05 1.1735628e-05 9.2886006e-06 1.1776474e-05 -491.65207 0 1600800 -491.65207 -491.65207 5.0149725e-08 -1.3992638e-08 -8.5597908e-09 1.730016e-07 -491.65207 0 1600808 -491.65207 -491.65207 6.3021197e-10 1.1670628e-08 -1.4615464e-08 4.8354714e-09 -491.65207 0 Loop time of 16.2313 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.651710441 -491.652071694 -491.652071694 Force two-norm initial, final = 0.844349 2.68272e-11 Force max component initial, final = 0.616721 1.15644e-11 Final line search alpha, max atom move = 1 1.15644e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.816 | 14.816 | 14.816 | 0.0 | 91.28 Neigh | 0.34173 | 0.34173 | 0.34173 | 0.0 | 2.11 Comm | 0.33847 | 0.33847 | 0.33847 | 0.0 | 2.09 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.017592 | 0.017592 | 0.017592 | 0.0 | 0.11 Other | | 0.7175 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600808 -491.59103 -491.59103 126.05336 -887.79999 670.51462 595.44546 -491.59103 0 1600900 -491.592 -491.592 0.88078871 5.277979 -0.64508026 -1.9905326 -491.592 0 1601000 -491.59201 -491.59201 -0.58014685 -1.0041157 -0.81229461 0.075969718 -491.59201 0 1601100 -491.59201 -491.59201 -0.00098013276 0.01324017 -0.040053606 0.023873038 -491.59201 0 1601200 -491.59201 -491.59201 0.00080173647 0.00090063225 0.00072528218 0.00077929498 -491.59201 0 1601300 -491.59201 -491.59201 4.5200399e-08 4.8053485e-08 4.6240735e-08 4.1306977e-08 -491.59201 0 1601307 -491.59201 -491.59201 -3.5440326e-08 -5.8820108e-08 -1.7213319e-08 -3.028755e-08 -491.59201 0 Loop time of 15.0888 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.591028623 -491.59201052 -491.59201052 Force two-norm initial, final = 1.01196 9.29368e-11 Force max component initial, final = 0.70266 4.6574e-11 Final line search alpha, max atom move = 1 4.6574e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.55 | 13.55 | 13.55 | 0.0 | 89.80 Neigh | 0.4582 | 0.4582 | 0.4582 | 0.0 | 3.04 Comm | 0.377 | 0.377 | 0.377 | 0.0 | 2.50 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.01 Other | | 0.7019 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601307 -491.66442 -491.66442 -151.5555 13.782225 232.82776 -701.27647 -491.66442 0 1601400 -491.66552 -491.66552 -22.866955 -19.29234 -21.502503 -27.80602 -491.66552 0 1601500 -491.66553 -491.66553 -9.7416868 -4.4634538 -15.965223 -8.7963832 -491.66553 0 1601600 -491.66554 -491.66554 0.8651156 -0.11585361 1.2025736 1.5086269 -491.66554 0 1601700 -491.66554 -491.66554 0.2582528 0.49709609 -0.41178484 0.68944716 -491.66554 0 1601800 -491.66554 -491.66554 -0.0023367261 0.0037484835 0.050748623 -0.061507285 -491.66554 0 1601900 -491.66554 -491.66554 0.034309237 -0.03830682 0.060425381 0.08080915 -491.66554 0 1602000 -491.66554 -491.66554 -0.00038239681 0.0024965708 -8.9849822e-05 -0.0035539115 -491.66554 0 1602100 -491.66554 -491.66554 -7.2325068e-08 -1.2801811e-07 -1.4888124e-07 5.9924143e-08 -491.66554 0 1602162 -491.66554 -491.66554 8.5856539e-09 1.8611741e-08 2.982755e-09 4.1624655e-09 -491.66554 0 Loop time of 26.1281 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.664419137 -491.665536035 -491.665536035 Force two-norm initial, final = 0.615158 1.93041e-11 Force max component initial, final = 0.555073 1.47303e-11 Final line search alpha, max atom move = 1 1.47303e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.318 | 23.318 | 23.318 | 0.0 | 89.25 Neigh | 1.0248 | 1.0248 | 1.0248 | 0.0 | 3.92 Comm | 0.46706 | 0.46706 | 0.46706 | 0.0 | 1.79 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0020692 | 0.0020692 | 0.0020692 | 0.0 | 0.01 Other | | 1.315 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602162 -491.59328 -491.59328 148.44841 -950.62898 699.51324 696.46097 -491.59328 0 1602200 -491.59449 -491.59449 -69.166225 -102.13447 -77.214519 -28.149684 -491.59449 0 1602300 -491.59455 -491.59455 -0.85301159 -0.55410698 -0.5957221 -1.4092057 -491.59455 0 1602400 -491.59455 -491.59455 -1.5228467 -0.68133118 -3.044785 -0.84242382 -491.59455 0 1602500 -491.59455 -491.59455 -0.035597725 -0.12229786 0.070504527 -0.054999846 -491.59455 0 1602600 -491.59455 -491.59455 -8.4507313e-06 5.6527586e-05 -0.00016641487 8.4535092e-05 -491.59455 0 1602613 -491.59455 -491.59455 3.3360967e-05 -9.0655464e-05 -4.0697453e-06 0.00019480811 -491.59455 0 Loop time of 13.8237 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.593276507 -491.594552232 -491.594552232 Force two-norm initial, final = 1.10123 1.84047e-07 Force max component initial, final = 0.752375 1.54166e-07 Final line search alpha, max atom move = 1 1.54166e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.199 | 12.199 | 12.199 | 0.0 | 88.25 Neigh | 0.66453 | 0.66453 | 0.66453 | 0.0 | 4.81 Comm | 0.27894 | 0.27894 | 0.27894 | 0.0 | 2.02 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.01 Other | | 0.68 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602613 -491.51025 -491.51025 178.80489 -921.70801 638.99844 819.12425 -491.51025 0 1602700 -491.51185 -491.51185 1.1199787 -3.9405306 -1.0482641 8.3487308 -491.51185 0 1602800 -491.51186 -491.51186 -0.91408201 1.1730142 -2.062551 -1.8527092 -491.51186 0 1602900 -491.51186 -491.51186 -0.74023389 -2.1182925 0.4269666 -0.52937579 -491.51186 0 1603000 -491.51186 -491.51186 -0.29020514 -2.0462026 1.4847267 -0.30913953 -491.51186 0 1603100 -491.51186 -491.51186 -0.082396718 -0.045109483 -0.066136902 -0.13594377 -491.51186 0 1603200 -491.51186 -491.51186 -0.0013277354 -0.002291767 -0.0001707117 -0.0015207276 -491.51186 0 1603300 -491.51186 -491.51186 -8.6654032e-06 2.1489953e-06 -4.1922985e-05 1.377778e-05 -491.51186 0 1603400 -491.51186 -491.51186 -1.4489362e-08 -7.1002894e-08 -4.9081296e-08 7.6616103e-08 -491.51186 0 1603500 -491.51186 -491.51186 5.8877895e-09 -2.0814788e-08 3.655536e-08 1.9227969e-09 -491.51186 0 1603538 -491.51186 -491.51186 6.5746756e-09 1.5083674e-09 1.7892331e-08 3.2332823e-10 -491.51186 0 Loop time of 27.6131 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.510247164 -491.511857251 -491.511857251 Force two-norm initial, final = 1.12139 2.07892e-11 Force max component initial, final = 0.729546 1.416e-11 Final line search alpha, max atom move = 1 1.416e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.318 | 25.318 | 25.318 | 0.0 | 91.69 Neigh | 0.38115 | 0.38115 | 0.38115 | 0.0 | 1.38 Comm | 0.58898 | 0.58898 | 0.58898 | 0.0 | 2.13 Output | 0.016853 | 0.016853 | 0.016853 | 0.0 | 0.06 Modify | 0.002202 | 0.002202 | 0.002202 | 0.0 | 0.01 Other | | 1.306 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603538 -491.42667 -491.42667 183.94653 -837.54835 553.88511 835.50285 -491.42667 0 1603600 -491.42824 -491.42824 5.8807997 43.694873 -42.520195 16.467722 -491.42824 0 1603700 -491.42826 -491.42826 0.0015104012 0.99689268 0.19695293 -1.1893144 -491.42826 0 1603800 -491.42826 -491.42826 0.0092350315 -0.19548161 0.14551713 0.07766958 -491.42826 0 1603900 -491.42826 -491.42826 1.9717676e-05 -0.00022760176 0.00029206425 -5.3094633e-06 -491.42826 0 1604000 -491.42826 -491.42826 -4.8052638e-07 -5.1275028e-06 -5.6881629e-06 9.3740865e-06 -491.42826 0 1604079 -491.42826 -491.42826 8.2834981e-09 3.4769724e-08 1.3444576e-08 -2.3363806e-08 -491.42826 0 Loop time of 16.4232 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.426674324 -491.428264345 -491.428264345 Force two-norm initial, final = 1.05801 3.67117e-11 Force max component initial, final = 0.662999 2.75349e-11 Final line search alpha, max atom move = 1 2.75349e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.866 | 14.866 | 14.866 | 0.0 | 90.52 Neigh | 0.40182 | 0.40182 | 0.40182 | 0.0 | 2.45 Comm | 0.28433 | 0.28433 | 0.28433 | 0.0 | 1.73 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.01 Other | | 0.8692 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604079 -491.35151 -491.35151 160.93452 -711.70521 447.78311 746.72565 -491.35151 0 1604100 -491.35264 -491.35264 -40.926527 -62.395211 -161.36454 100.98017 -491.35264 0 1604200 -491.35277 -491.35277 -0.11065689 0.38837053 -0.3613332 -0.359008 -491.35277 0 1604300 -491.35277 -491.35277 0.027717747 -0.034692693 0.069229143 0.048616789 -491.35277 0 1604400 -491.35277 -491.35277 -0.091064706 -0.15601605 0.13838152 -0.25555959 -491.35277 0 1604500 -491.35277 -491.35277 -0.038711051 -0.069444741 -0.0060481461 -0.040640267 -491.35277 0 1604600 -491.35277 -491.35277 7.596784e-05 4.2571494e-05 -8.6942783e-06 0.0001940263 -491.35277 0 1604700 -491.35277 -491.35277 -0.0001296661 -0.00017267869 2.9803019e-05 -0.00024612264 -491.35277 0 1604800 -491.35277 -491.35277 3.7583491e-07 7.4886593e-07 2.0568245e-07 1.7295635e-07 -491.35277 0 1604900 -491.35277 -491.35277 -7.0717549e-09 2.9707686e-10 -1.2877803e-08 -8.6345386e-09 -491.35277 0 1604998 -491.35277 -491.35277 2.1747098e-08 2.1195e-08 2.5062436e-08 1.8983859e-08 -491.35277 0 Loop time of 27.4458 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.351506432 -491.352768408 -491.352768408 Force two-norm initial, final = 0.912888 3.12893e-11 Force max component initial, final = 0.591167 1.98402e-11 Final line search alpha, max atom move = 1 1.98402e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.989 | 24.989 | 24.989 | 0.0 | 91.05 Neigh | 0.42259 | 0.42259 | 0.42259 | 0.0 | 1.54 Comm | 0.47216 | 0.47216 | 0.47216 | 0.0 | 1.72 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.018501 | 0.018501 | 0.018501 | 0.0 | 0.07 Other | | 1.543 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 1604998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604998 -491.29146 -491.29146 132.00821 -545.54043 336.78046 604.78462 -491.29146 0 1605000 -491.29159 -491.29159 93.105359 175.54679 78.71542 25.053863 -491.29159 0 1605100 -491.29226 -491.29226 -2.7558618 -12.001417 6.1854049 -2.4515729 -491.29226 0 1605200 -491.29227 -491.29227 -0.84774202 -0.39181385 -1.096891 -1.0545212 -491.29227 0 1605300 -491.29227 -491.29227 0.40108998 0.94211685 0.076234909 0.18491816 -491.29227 0 1605400 -491.29227 -491.29227 0.34578977 0.51742988 0.43424643 0.085693006 -491.29227 0 1605500 -491.29227 -491.29227 0.00076661933 -0.019047356 -0.0069139608 0.028261174 -491.29227 0 1605600 -491.29227 -491.29227 4.2287885e-06 2.2456989e-05 -4.392386e-05 3.4153237e-05 -491.29227 0 1605700 -491.29227 -491.29227 1.5229963e-06 -3.9633742e-06 7.5254875e-06 1.0068755e-06 -491.29227 0 1605800 -491.29227 -491.29227 1.2121422e-08 9.7770588e-09 1.5399867e-08 1.118734e-08 -491.29227 0 1605880 -491.29227 -491.29227 -1.779936e-08 -2.6437782e-08 -4.8013273e-08 2.1052976e-08 -491.29227 0 Loop time of 26.2409 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.291460249 -491.292266011 -491.292266011 Force two-norm initial, final = 0.716345 4.68321e-11 Force max component initial, final = 0.478841 3.80133e-11 Final line search alpha, max atom move = 1 3.80133e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.284 | 24.284 | 24.284 | 0.0 | 92.54 Neigh | 0.26213 | 0.26213 | 0.26213 | 0.0 | 1.00 Comm | 0.5622 | 0.5622 | 0.5622 | 0.0 | 2.14 Output | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.00 Modify | 0.018413 | 0.018413 | 0.018413 | 0.0 | 0.07 Other | | 1.114 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1605880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605880 -491.25124 -491.25124 88.441727 -355.20586 215.40179 405.12925 -491.25124 0 1605900 -491.25157 -491.25157 26.506942 72.389601 -24.572803 31.704028 -491.25157 0 1606000 -491.2516 -491.2516 -4.0355132 -7.0155856 -6.3786945 1.2877404 -491.2516 0 1606100 -491.2516 -491.2516 -0.96778887 -1.8741752 0.7240265 -1.7532179 -491.2516 0 1606200 -491.2516 -491.2516 0.09906655 0.23564244 0.10882466 -0.047267451 -491.2516 0 1606300 -491.2516 -491.2516 0.00083005765 -0.0012560163 0.030169125 -0.026422936 -491.2516 0 1606400 -491.2516 -491.2516 5.1000142e-06 3.0290891e-05 -5.7685078e-06 -9.2223402e-06 -491.2516 0 1606500 -491.2516 -491.2516 1.3826044e-08 2.1714674e-08 1.0346053e-08 9.4174059e-09 -491.2516 0 1606600 -491.2516 -491.2516 1.6022156e-08 1.887828e-08 1.1760108e-08 1.7428081e-08 -491.2516 0 1606601 -491.2516 -491.2516 -1.2048461e-09 -8.2683972e-09 -3.00251e-09 7.6563689e-09 -491.2516 0 Loop time of 21.6023 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 = energy tolerance Energy initial, next-to-last, final = -491.251236775 -491.25160109 -491.25160109 Force two-norm initial, final = 0.472234 1.04681e-11 Force max component initial, final = 0.320788 6.54817e-12 Final line search alpha, max atom move = 1 6.54817e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.675 | 19.675 | 19.675 | 0.0 | 91.08 Neigh | 0.39675 | 0.39675 | 0.39675 | 0.0 | 1.84 Comm | 0.43162 | 0.43162 | 0.43162 | 0.0 | 2.00 Output | 0.01672 | 0.01672 | 0.01672 | 0.0 | 0.08 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.01 Other | | 1.08 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 39 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 : 1606601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606601 -491.23367 -491.23367 35.506679 -154.55626 87.904571 173.17173 -491.23367 0 1606700 -491.23374 -491.23374 0.10587324 0.43855289 -0.39114431 0.27021114 -491.23374 0 1606800 -491.23374 -491.23374 0.76443859 0.28769449 2.1338057 -0.12818445 -491.23374 0 1606900 -491.23374 -491.23374 -0.10488633 -0.40407956 -0.10575405 0.19517464 -491.23374 0 1607000 -491.23374 -491.23374 -0.021549217 -0.050686963 -0.021987889 0.0080272023 -491.23374 0 1607100 -491.23374 -491.23374 -0.0011822822 -0.003191017 -0.0005115292 0.0001556995 -491.23374 0 1607200 -491.23374 -491.23374 -7.1789485e-06 -9.8660821e-06 -4.1251287e-06 -7.5456348e-06 -491.23374 0 1607300 -491.23374 -491.23374 -3.4707103e-07 -5.1064055e-07 -9.4587855e-07 4.1530602e-07 -491.23374 0 1607400 -491.23374 -491.23374 4.4951461e-09 7.7606095e-09 -2.3302074e-09 8.0550364e-09 -491.23374 0 1607424 -491.23374 -491.23374 -9.5651059e-09 -6.9586971e-09 -1.5612201e-08 -6.1244194e-09 -491.23374 0 Loop time of 24.2636 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.233665703 -491.233741537 -491.233741537 Force two-norm initial, final = 0.202836 1.66758e-11 Force max component initial, final = 0.137128 1.23626e-11 Final line search alpha, max atom move = 1 1.23626e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.484 | 22.484 | 22.484 | 0.0 | 92.66 Neigh | 0.12474 | 0.12474 | 0.12474 | 0.0 | 0.51 Comm | 0.49534 | 0.49534 | 0.49534 | 0.0 | 2.04 Output | 0.016665 | 0.016665 | 0.016665 | 0.0 | 0.07 Modify | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 0.01 Other | | 1.141 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607424 -491.23994 -491.23994 -10.693114 55.982064 -31.463717 -56.597689 -491.23994 0 1607500 -491.23995 -491.23995 -0.099597081 -0.37449949 -1.967756 2.0434643 -491.23995 0 1607600 -491.23995 -491.23995 0.68459915 3.2345451 0.16387356 -1.3446212 -491.23995 0 1607700 -491.23995 -491.23995 0.051544908 0.069530104 0.06568098 0.019423639 -491.23995 0 1607800 -491.23995 -491.23995 -0.0030249148 -0.041805888 -0.049629487 0.08236063 -491.23995 0 1607900 -491.23995 -491.23995 -0.001400337 -0.0015997596 -0.0014235332 -0.0011777182 -491.23995 0 1608000 -491.23995 -491.23995 1.1773419e-05 1.2634329e-05 9.488709e-06 1.3197218e-05 -491.23995 0 1608100 -491.23995 -491.23995 -3.2288107e-07 1.6215461e-07 -7.9184418e-07 -3.3895363e-07 -491.23995 0 1608200 -491.23995 -491.23995 -1.1358821e-08 -2.4686109e-08 1.5990219e-08 -2.5380573e-08 -491.23995 0 1608300 -491.23995 -491.23995 3.3106803e-09 7.3935229e-09 1.043523e-08 -7.8967122e-09 -491.23995 0 1608365 -491.23995 -491.23995 6.9539966e-10 -1.0376438e-09 1.7996073e-09 1.3242354e-09 -491.23995 0 Loop time of 27.785 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.239937273 -491.239954136 -491.239954136 Force two-norm initial, final = 0.0719575 3.673e-12 Force max component initial, final = 0.0448184 1.42507e-12 Final line search alpha, max atom move = 1 1.42507e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.816 | 25.816 | 25.816 | 0.0 | 92.91 Neigh | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.46 Comm | 0.60604 | 0.60604 | 0.60604 | 0.0 | 2.18 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0022137 | 0.0022137 | 0.0022137 | 0.0 | 0.01 Other | | 1.231 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608365 -491.26959 -491.26959 -60.275754 261.52485 -152.16677 -290.18535 -491.26959 0 1608400 -491.26977 -491.26977 3.5080282 17.506872 -10.221392 3.2386047 -491.26977 0 1608500 -491.26978 -491.26978 0.21453704 -0.70985807 0.29354999 1.0599192 -491.26978 0 1608600 -491.26978 -491.26978 -2.0653254 -2.9206549 -1.1206611 -2.1546602 -491.26978 0 1608700 -491.26978 -491.26978 -0.21646903 -0.32431282 -0.018039264 -0.30705502 -491.26978 0 1608800 -491.26978 -491.26978 -5.093754e-06 -0.0049074146 0.0023354418 0.0025566915 -491.26978 0 1608900 -491.26978 -491.26978 5.2656684e-06 2.6606349e-05 -4.2949292e-05 3.2139949e-05 -491.26978 0 1609000 -491.26978 -491.26978 5.5482948e-07 7.3265819e-05 -0.00010036782 2.8766493e-05 -491.26978 0 1609100 -491.26978 -491.26978 -9.0806856e-07 -8.0950108e-07 -1.6675485e-06 -2.4715614e-07 -491.26978 0 1609200 -491.26978 -491.26978 -1.4706822e-08 -4.042147e-08 7.9761772e-09 -1.1675175e-08 -491.26978 0 1609229 -491.26978 -491.26978 2.0891474e-09 -3.3881508e-09 3.4769114e-09 6.1786815e-09 -491.26978 0 Loop time of 25.5169 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.269586175 -491.269783247 -491.269783247 Force two-norm initial, final = 0.341472 1.36283e-11 Force max component initial, final = 0.229789 4.89289e-12 Final line search alpha, max atom move = 1 4.89289e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.631 | 23.631 | 23.631 | 0.0 | 92.61 Neigh | 0.23801 | 0.23801 | 0.23801 | 0.0 | 0.93 Comm | 0.6556 | 0.6556 | 0.6556 | 0.0 | 2.57 Output | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.00 Modify | 0.018344 | 0.018344 | 0.018344 | 0.0 | 0.07 Other | | 0.9732 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609229 -491.32053 -491.32053 -103.72526 454.56691 -270.047 -495.6957 -491.32053 0 1609300 -491.32108 -491.32108 14.936667 4.1114739 14.420395 26.278131 -491.32108 0 1609400 -491.3211 -491.3211 -1.3875739 0.90930254 -2.1480041 -2.9240201 -491.3211 0 1609500 -491.3211 -491.3211 0.96046983 -1.5554752 1.6890659 2.7478188 -491.3211 0 1609600 -491.3211 -491.3211 -1.1255336 -1.4331167 -1.0733321 -0.87015207 -491.3211 0 1609700 -491.3211 -491.3211 -0.044037567 -0.030021244 -0.083892943 -0.018198514 -491.3211 0 1609800 -491.3211 -491.3211 0.0038457297 0.083401838 0.033280558 -0.10514521 -491.3211 0 1609900 -491.3211 -491.3211 7.990534e-05 -0.00099347301 0.0010918059 0.00014138315 -491.3211 0 1610000 -491.3211 -491.3211 -1.9183001e-05 -1.5273751e-05 -2.4932214e-05 -1.7343038e-05 -491.3211 0 1610100 -491.3211 -491.3211 -3.1000675e-08 -1.3765568e-07 1.4611245e-07 -1.014588e-07 -491.3211 0 1610135 -491.3211 -491.3211 -6.1537411e-09 7.4824335e-09 7.0458698e-10 -2.6648244e-08 -491.3211 0 Loop time of 28.214 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 = -491.320532083 -491.321098689 -491.321098689 Force two-norm initial, final = 0.589459 3.46965e-11 Force max component initial, final = 0.392512 2.11025e-11 Final line search alpha, max atom move = 1 2.11025e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.712 | 24.712 | 24.712 | 0.0 | 87.59 Neigh | 1.4688 | 1.4688 | 1.4688 | 0.0 | 5.21 Comm | 0.59975 | 0.59975 | 0.59975 | 0.0 | 2.13 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.034757 | 0.034757 | 0.034757 | 0.0 | 0.12 Other | | 1.398 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610135 -491.38901 -491.38901 -142.53339 622.0632 -384.26347 -665.39992 -491.38901 0 1610200 -491.39002 -491.39002 12.099278 72.816957 -52.903856 16.384733 -491.39002 0 1610300 -491.39003 -491.39003 -0.86025444 -2.4732464 -1.596375 1.4888581 -491.39003 0 1610400 -491.39004 -491.39004 -0.10651871 0.089487325 -0.28643091 -0.12261256 -491.39004 0 1610500 -491.39004 -491.39004 -0.31823715 -0.36550229 -0.2759655 -0.31324367 -491.39004 0 1610600 -491.39004 -491.39004 5.5679371e-05 -0.00051550473 -0.0030355409 0.0037180838 -491.39004 0 1610700 -491.39004 -491.39004 -3.5497758e-05 -3.7640001e-05 -3.4095005e-05 -3.4758268e-05 -491.39004 0 1610800 -491.39004 -491.39004 4.6489224e-08 1.1256366e-07 3.9304814e-08 -1.2400805e-08 -491.39004 0 1610900 -491.39004 -491.39004 9.6608969e-08 1.4707965e-07 4.9747508e-08 9.2999752e-08 -491.39004 0 1610999 -491.39004 -491.39004 2.3642901e-10 9.3558864e-09 3.736057e-09 -1.2382656e-08 -491.39004 0 Loop time of 25.9931 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.389010579 -491.390035037 -491.390035037 Force two-norm initial, final = 0.803028 1.55147e-11 Force max component initial, final = 0.526857 9.80527e-12 Final line search alpha, max atom move = 1 9.80527e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.689 | 23.689 | 23.689 | 0.0 | 91.14 Neigh | 0.54811 | 0.54811 | 0.54811 | 0.0 | 2.11 Comm | 0.51371 | 0.51371 | 0.51371 | 0.0 | 1.98 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.01 Other | | 1.24 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610999 -491.46922 -491.46922 -166.297 763.60787 -488.23641 -774.26247 -491.46922 0 1611000 -491.46942 -491.46942 157.71691 206.94459 11.125331 255.08081 -491.46942 0 1611100 -491.47062 -491.47062 -4.3503895 -20.698026 2.4055942 5.2412635 -491.47062 0 1611200 -491.47063 -491.47063 -2.2038074 -2.4881724 -1.5623551 -2.5608948 -491.47063 0 1611300 -491.47063 -491.47063 -1.2578928 -1.4961257 0.15018485 -2.4277374 -491.47063 0 1611400 -491.47063 -491.47063 -0.055378679 -0.27968438 -0.56132424 0.67487258 -491.47063 0 1611500 -491.47063 -491.47063 0.10411475 0.16956435 -0.024874607 0.1676545 -491.47063 0 1611600 -491.47063 -491.47063 0.02265628 0.024106713 0.0200692 0.023792927 -491.47063 0 1611700 -491.47063 -491.47063 0.00080967059 0.00090244925 0.0010256095 0.00050095307 -491.47063 0 1611777 -491.47063 -491.47063 5.1618657e-07 -8.3169633e-07 1.9329498e-06 4.473063e-07 -491.47063 0 Loop time of 23.6497 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.469215974 -491.47063334 -491.47063334 Force two-norm initial, final = 0.966527 1.71521e-09 Force max component initial, final = 0.613 1.53048e-09 Final line search alpha, max atom move = 1 1.53048e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.291 | 21.291 | 21.291 | 0.0 | 90.03 Neigh | 0.79651 | 0.79651 | 0.79651 | 0.0 | 3.37 Comm | 0.46157 | 0.46157 | 0.46157 | 0.0 | 1.95 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.018138 | 0.018138 | 0.018138 | 0.0 | 0.08 Other | | 1.082 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611777 -491.55332 -491.55332 -173.85025 864.41188 -577.89101 -808.0716 -491.55332 0 1611800 -491.55476 -491.55476 -55.010385 -98.914183 82.989206 -149.10618 -491.55476 0 1611900 -491.55491 -491.55491 25.331626 14.36089 41.98689 19.647098 -491.55491 0 1612000 -491.55491 -491.55491 -0.83209811 -0.10656042 -1.9486217 -0.44111219 -491.55491 0 1612100 -491.55491 -491.55491 -0.26387456 0.079942082 -0.69148429 -0.18008148 -491.55491 0 1612200 -491.55491 -491.55491 0.00039339823 -0.010763471 -0.00085847753 0.012802144 -491.55491 0 1612300 -491.55491 -491.55491 0.0026465931 0.00092133567 0.0030523033 0.0039661405 -491.55491 0 1612352 -491.55491 -491.55491 4.7155234e-07 -1.3604604e-05 6.6831939e-06 8.3360667e-06 -491.55491 0 Loop time of 17.6418 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 = -491.553318445 -491.554910475 -491.554910475 Force two-norm initial, final = 1.06496 1.97674e-08 Force max component initial, final = 0.684305 1.07653e-08 Final line search alpha, max atom move = 1 1.07653e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.746 | 15.746 | 15.746 | 0.0 | 89.25 Neigh | 0.78386 | 0.78386 | 0.78386 | 0.0 | 4.44 Comm | 0.29782 | 0.29782 | 0.29782 | 0.0 | 1.69 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.01 Other | | 0.8126 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 1612352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612352 -491.63139 -491.63139 -159.2592 916.12161 -650.55556 -743.34365 -491.63139 0 1612400 -491.63277 -491.63277 -5.4841965 7.8024689 -28.571772 4.3167136 -491.63277 0 1612500 -491.63282 -491.63282 -0.51129354 0.3705365 -2.5020644 0.59764724 -491.63282 0 1612600 -491.63282 -491.63282 -0.46054938 -0.54975127 0.1991138 -1.0310107 -491.63282 0 1612700 -491.63282 -491.63282 -0.070162979 -0.2739262 0.11083221 -0.047394954 -491.63282 0 1612800 -491.63282 -491.63282 8.9230268e-05 4.8857306e-05 0.0010329249 -0.00081409144 -491.63282 0 1612900 -491.63282 -491.63282 -5.5935907e-07 -2.661162e-06 1.9558899e-06 -9.7280511e-07 -491.63282 0 1613000 -491.63282 -491.63282 2.6572836e-08 -8.5020383e-09 1.1147496e-07 -2.3254412e-08 -491.63282 0 1613017 -491.63282 -491.63282 6.1181206e-09 3.0472518e-08 -2.4207668e-10 -1.1876079e-08 -491.63282 0 Loop time of 20.0534 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 = -491.631388265 -491.632819898 -491.632819898 Force two-norm initial, final = 1.08531 2.88419e-11 Force max component initial, final = 0.725166 2.41098e-11 Final line search alpha, max atom move = 1 2.41098e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.269 | 18.269 | 18.269 | 0.0 | 91.10 Neigh | 0.46711 | 0.46711 | 0.46711 | 0.0 | 2.33 Comm | 0.3245 | 0.3245 | 0.3245 | 0.0 | 1.62 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.01 Other | | 0.991 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613017 -491.69195 -491.69195 -124.10977 910.64448 -705.12618 -577.8476 -491.69195 0 1613100 -491.69291 -491.69291 1.2285087 -8.1667701 -1.6569841 13.50928 -491.69291 0 1613200 -491.69292 -491.69292 0.62569559 1.0189223 0.40318078 0.45498372 -491.69292 0 1613300 -491.69292 -491.69292 1.3606934 1.2334521 1.1587683 1.6898598 -491.69292 0 1613400 -491.69292 -491.69292 -0.074716949 -0.015896886 0.076712417 -0.28496638 -491.69292 0 1613500 -491.69292 -491.69292 -0.0022662472 -0.005800159 -0.0050344997 0.0040359172 -491.69292 0 1613543 -491.69292 -491.69292 0.0010674408 0.0046018896 -0.0010735391 -0.00032602814 -491.69292 0 Loop time of 15.8792 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.691946325 -491.692918182 -491.692918182 Force two-norm initial, final = 1.03191 5.19709e-06 Force max component initial, final = 0.720764 3.64071e-06 Final line search alpha, max atom move = 1 3.64071e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.396 | 14.396 | 14.396 | 0.0 | 90.66 Neigh | 0.32952 | 0.32952 | 0.32952 | 0.0 | 2.08 Comm | 0.39064 | 0.39064 | 0.39064 | 0.0 | 2.46 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.01 Other | | 0.7611 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 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 : 1613543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613543 -491.72303 -491.72303 -61.860578 835.6622 -727.89647 -293.34746 -491.72303 0 1613600 -491.72344 -491.72344 1.4200854 3.3558069 4.7932433 -3.8887939 -491.72344 0 1613700 -491.72345 -491.72345 0.66215855 1.0017285 -0.051831454 1.0365786 -491.72345 0 1613800 -491.72345 -491.72345 -0.26750359 -0.3167392 -0.1640503 -0.32172126 -491.72345 0 1613900 -491.72345 -491.72345 0.00087750866 -0.0010304419 0.010665351 -0.0070023834 -491.72345 0 1614000 -491.72345 -491.72345 9.6702447e-06 -0.00052369956 0.00040332057 0.00014938973 -491.72345 0 1614100 -491.72345 -491.72345 -2.0726732e-06 -1.0632507e-05 -8.2767084e-06 1.2691196e-05 -491.72345 0 1614200 -491.72345 -491.72345 1.0869075e-09 -7.1215917e-09 -1.5429175e-09 1.1925232e-08 -491.72345 0 1614220 -491.72345 -491.72345 1.1532535e-09 -2.4024936e-10 -2.9143876e-09 6.6143974e-09 -491.72345 0 Loop time of 20.3207 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 = -491.723025336 -491.723447356 -491.723447356 Force two-norm initial, final = 0.911201 7.8044e-12 Force max component initial, final = 0.661369 5.23508e-12 Final line search alpha, max atom move = 1 5.23508e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.433 | 18.433 | 18.433 | 0.0 | 90.71 Neigh | 0.26152 | 0.26152 | 0.26152 | 0.0 | 1.29 Comm | 0.43371 | 0.43371 | 0.43371 | 0.0 | 2.13 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.11 Other | | 1.17 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 1614220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614220 -491.71396 -491.71396 23.543296 701.45934 -719.02744 88.197983 -491.71396 0 1614300 -491.71417 -491.71417 -1.0383619 -0.62071243 -1.4227525 -1.0716206 -491.71417 0 1614400 -491.71417 -491.71417 0.0037159321 -0.12574492 0.026367753 0.11052497 -491.71417 0 1614500 -491.71417 -491.71417 -0.0034477655 -0.0087633476 -0.0038139998 0.0022340509 -491.71417 0 1614600 -491.71417 -491.71417 -3.0468332e-07 1.9069535e-06 -1.8088603e-05 1.52676e-05 -491.71417 0 1614699 -491.71417 -491.71417 3.1617914e-08 3.0627787e-08 3.5527579e-08 2.8698375e-08 -491.71417 0 Loop time of 14.3374 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.713959348 -491.714172687 -491.714172687 Force two-norm initial, final = 0.799065 5.0687e-11 Force max component initial, final = 0.569041 2.81253e-11 Final line search alpha, max atom move = 1 2.81253e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 91.12 Neigh | 0.24246 | 0.24246 | 0.24246 | 0.0 | 1.69 Comm | 0.3015 | 0.3015 | 0.3015 | 0.0 | 2.10 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.15 Other | | 0.7072 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 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 : 1614699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614699 -491.65773 -491.65773 115.80042 498.00741 -686.95101 536.34487 -491.65773 0 1614700 -491.65788 -491.65788 -117.96145 -4.8150199 -147.03463 -202.03469 -491.65788 0 1614800 -491.65851 -491.65851 21.810297 19.741713 34.042917 11.64626 -491.65851 0 1614900 -491.65851 -491.65851 1.5752164 1.5312179 1.689256 1.5051753 -491.65851 0 1615000 -491.65851 -491.65851 0.18435307 0.49294033 0.34979477 -0.2896759 -491.65851 0 1615100 -491.65851 -491.65851 -1.0423468 -1.3572624 -0.49012696 -1.279651 -491.65851 0 1615200 -491.65851 -491.65851 0.0017248077 0.0025763806 0.0038384159 -0.0012403733 -491.65851 0 1615300 -491.65851 -491.65851 0.00079664287 0.0024797398 -0.0028769865 0.0027871753 -491.65851 0 1615379 -491.65851 -491.65851 -0.00024673722 -0.00084347577 -0.00066328183 0.00076654593 -491.65851 0 Loop time of 20.5439 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 = -491.657728474 -491.658510663 -491.658510663 Force two-norm initial, final = 0.80874 1.05514e-06 Force max component initial, final = 0.543662 6.67455e-07 Final line search alpha, max atom move = 1 6.67455e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.634 | 18.634 | 18.634 | 0.0 | 90.71 Neigh | 0.49153 | 0.49153 | 0.49153 | 0.0 | 2.39 Comm | 0.36365 | 0.36365 | 0.36365 | 0.0 | 1.77 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.01 Other | | 1.052 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615379 -491.55279 -491.55279 220.04787 261.56 -622.08222 1020.6658 -491.55279 0 1615400 -491.55483 -491.55483 25.614559 85.746652 -20.095209 11.192233 -491.55483 0 1615500 -491.55511 -491.55511 16.985675 22.650677 23.882348 4.424001 -491.55511 0 1615600 -491.55512 -491.55512 -0.041024429 0.11233093 -0.050426773 -0.18497745 -491.55512 0 1615700 -491.55512 -491.55512 0.30255252 0.42632052 0.46862932 0.012707712 -491.55512 0 1615800 -491.55512 -491.55512 0.12410574 -0.23155557 -0.26426174 0.86813453 -491.55512 0 1615900 -491.55512 -491.55512 0.013953149 0.13238257 -0.086347047 -0.0041760737 -491.55512 0 1616000 -491.55512 -491.55512 0.0094685981 0.0058650902 0.0047738209 0.017766883 -491.55512 0 1616100 -491.55512 -491.55512 0.0001084928 0.00077338357 0.0010281137 -0.0014760188 -491.55512 0 1616200 -491.55512 -491.55512 -3.1166267e-09 -3.288262e-07 3.7133703e-07 -5.1860715e-08 -491.55512 0 1616246 -491.55512 -491.55512 -7.1321275e-09 -3.3262303e-09 -9.4441988e-09 -8.6259535e-09 -491.55512 0 Loop time of 26.4172 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.552786479 -491.555123055 -491.555123055 Force two-norm initial, final = 1.0081 1.24112e-11 Force max component initial, final = 0.807821 7.47727e-12 Final line search alpha, max atom move = 1 7.47727e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.851 | 23.851 | 23.851 | 0.0 | 90.29 Neigh | 0.74797 | 0.74797 | 0.74797 | 0.0 | 2.83 Comm | 0.6241 | 0.6241 | 0.6241 | 0.0 | 2.36 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.038713 | 0.038713 | 0.038713 | 0.0 | 0.15 Other | | 1.154 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616246 -491.40381 -491.40381 309.73309 2.7282752 -540.63928 1467.1103 -491.40381 0 1616300 -491.40827 -491.40827 7.7140464 16.359159 22.552841 -15.769861 -491.40827 0 1616400 -491.40842 -491.40842 0.62127501 -3.61083 -6.9451397 12.419795 -491.40842 0 1616500 -491.40842 -491.40842 -1.9356983 -2.6223089 -1.0687396 -2.1160464 -491.40842 0 1616600 -491.40842 -491.40842 -0.00182596 0.025148903 -0.037914817 0.0072880339 -491.40842 0 1616700 -491.40842 -491.40842 0.36227419 0.19324389 0.53584784 0.35773084 -491.40842 0 1616800 -491.40842 -491.40842 -0.0022308532 0.0017110891 -0.010478828 0.0020751798 -491.40842 0 1616900 -491.40842 -491.40842 0.00073875444 -0.00098147057 -0.00062942106 0.0038271549 -491.40842 0 1617000 -491.40842 -491.40842 0.00026086559 0.00016950519 0.00012722909 0.00048586249 -491.40842 0 1617100 -491.40842 -491.40842 1.0926497e-07 1.1483229e-07 1.3849243e-07 7.4470207e-08 -491.40842 0 1617187 -491.40842 -491.40842 6.1682264e-10 2.0926709e-09 -5.4722179e-10 3.0501883e-10 -491.40842 0 Loop time of 28.6341 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.403813679 -491.408421416 -491.408421416 Force two-norm initial, final = 1.30096 4.23523e-12 Force max component initial, final = 1.16131 1.65685e-12 Final line search alpha, max atom move = 1 1.65685e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.993 | 25.993 | 25.993 | 0.0 | 90.78 Neigh | 0.81886 | 0.81886 | 0.81886 | 0.0 | 2.86 Comm | 0.60722 | 0.60722 | 0.60722 | 0.0 | 2.12 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.0021992 | 0.0021992 | 0.0021992 | 0.0 | 0.01 Other | | 1.212 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617187 -491.22043 -491.22043 390.34488 -235.70353 -450.39613 1857.1343 -491.22043 0 1617200 -491.22622 -491.22622 -32.848113 -15.144686 -77.348601 -6.051051 -491.22622 0 1617300 -491.22745 -491.22745 -9.0452973 3.2718424 -11.470672 -18.937062 -491.22745 0 1617400 -491.22746 -491.22746 0.90305148 0.66542004 -0.91157765 2.955312 -491.22746 0 1617500 -491.22746 -491.22746 -0.062813179 -0.036937844 -0.037169621 -0.11433207 -491.22746 0 1617600 -491.22746 -491.22746 -0.0016373442 -0.0023070154 -0.0022074267 -0.00039759059 -491.22746 0 1617700 -491.22746 -491.22746 -2.0850653e-07 -1.6247786e-06 1.2480312e-07 8.7445585e-07 -491.22746 0 1617800 -491.22746 -491.22746 -2.3592329e-08 6.7588414e-09 -3.4470158e-08 -4.3065671e-08 -491.22746 0 1617819 -491.22746 -491.22746 1.1055172e-08 2.3039397e-08 4.1721767e-09 5.9539427e-09 -491.22746 0 Loop time of 19.1633 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 = -491.22043185 -491.22746353 -491.22746353 Force two-norm initial, final = 1.60436 2.63946e-11 Force max component initial, final = 1.4703 1.82471e-11 Final line search alpha, max atom move = 1 1.82471e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.44 | 17.44 | 17.44 | 0.0 | 91.01 Neigh | 0.59933 | 0.59933 | 0.59933 | 0.0 | 3.13 Comm | 0.31397 | 0.31397 | 0.31397 | 0.0 | 1.64 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.01 Other | | 0.8077 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 51 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617819 -491.01501 -491.01501 444.11958 -438.66059 -362.777 2133.7963 -491.01501 0 1617900 -491.02384 -491.02384 11.106874 -7.2748925 -87.136182 127.7317 -491.02384 0 1618000 -491.02395 -491.02395 3.1241359 3.2671742 1.1610502 4.9441834 -491.02395 0 1618100 -491.02395 -491.02395 2.8259138 0.67283895 1.1071195 6.6977828 -491.02395 0 1618200 -491.02395 -491.02395 1.0029038 2.7772246 0.70634746 -0.4748607 -491.02395 0 1618300 -491.02395 -491.02395 0.20679052 0.2853171 0.12515271 0.20990174 -491.02395 0 1618400 -491.02395 -491.02395 0.0076622651 0.00079302548 0.0097488632 0.012444907 -491.02395 0 1618500 -491.02395 -491.02395 0.00085747572 0.00010444141 0.0011670765 0.0013009092 -491.02395 0 1618600 -491.02395 -491.02395 1.3264934e-07 4.6314011e-08 2.2753989e-07 1.2409412e-07 -491.02395 0 1618645 -491.02395 -491.02395 -5.1546612e-09 -2.822607e-09 -1.8340053e-09 -1.0807371e-08 -491.02395 0 Loop time of 25.2111 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.015012814 -491.023951893 -491.023951893 Force two-norm initial, final = 1.83888 1.34084e-11 Force max component initial, final = 1.68972 8.55621e-12 Final line search alpha, max atom move = 1 8.55621e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.674 | 22.674 | 22.674 | 0.0 | 89.94 Neigh | 0.87011 | 0.87011 | 0.87011 | 0.0 | 3.45 Comm | 0.55066 | 0.55066 | 0.55066 | 0.0 | 2.18 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0019362 | 0.0019362 | 0.0019362 | 0.0 | 0.01 Other | | 1.114 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618645 -490.80021 -490.80021 472.96893 -583.86645 -279.8625 2282.6357 -490.80021 0 1618700 -490.80979 -490.80979 -39.419634 -66.086366 -91.372784 39.200247 -490.80979 0 1618800 -490.81011 -490.81011 -2.0299356 -9.0642395 1.6079476 1.3664852 -490.81011 0 1618900 -490.81012 -490.81012 -1.9395373 -5.6586293 1.1796352 -1.3396178 -490.81012 0 1619000 -490.81012 -490.81012 -0.0081515287 0.75476509 -1.0383833 0.25916364 -490.81012 0 1619100 -490.81012 -490.81012 0.40149835 0.34201771 0.3665793 0.49589802 -490.81012 0 1619200 -490.81012 -490.81012 0.53430627 0.5454389 0.58307093 0.47440898 -490.81012 0 1619300 -490.81012 -490.81012 0.19179498 0.21305095 0.45198765 -0.089653662 -490.81012 0 1619400 -490.81012 -490.81012 0.035274467 0.054385459 0.016507547 0.034930394 -490.81012 0 1619500 -490.81012 -490.81012 3.670604e-06 -9.1173479e-06 -3.2291537e-05 5.2420697e-05 -490.81012 0 1619600 -490.81012 -490.81012 6.4492976e-07 1.4372469e-06 5.4355295e-06 -4.9379871e-06 -490.81012 0 1619700 -490.81012 -490.81012 -7.6635792e-09 -1.7979138e-07 -4.0334459e-08 1.971351e-07 -490.81012 0 1619761 -490.81012 -490.81012 3.8489759e-08 2.7195606e-08 4.3080806e-08 4.5192865e-08 -490.81012 0 Loop time of 33.8403 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.800205885 -490.810118911 -490.810118911 Force two-norm initial, final = 1.97357 5.98147e-11 Force max component initial, final = 1.80808 3.57893e-11 Final line search alpha, max atom move = 1 3.57893e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.707 | 30.707 | 30.707 | 0.0 | 90.74 Neigh | 0.95469 | 0.95469 | 0.95469 | 0.0 | 2.82 Comm | 0.56511 | 0.56511 | 0.56511 | 0.0 | 1.67 Output | 0.016937 | 0.016937 | 0.016937 | 0.0 | 0.05 Modify | 0.018892 | 0.018892 | 0.018892 | 0.0 | 0.06 Other | | 1.578 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619761 -490.58733 -490.58733 477.93642 -671.3567 -209.36632 2314.5323 -490.58733 0 1619800 -490.59679 -490.59679 -99.884551 -107.79008 7.6467884 -199.51036 -490.59679 0 1619900 -490.59719 -490.59719 -34.905499 -44.854637 -30.363601 -29.498257 -490.59719 0 1620000 -490.5972 -490.5972 5.0265723 4.4095613 3.7081911 6.9619644 -490.5972 0 1620100 -490.5972 -490.5972 -0.00469821 0.02964836 0.08418162 -0.12792461 -490.5972 0 1620200 -490.5972 -490.5972 0.0025968085 1.7936811e-05 0.0021309449 0.0056415436 -490.5972 0 1620300 -490.5972 -490.5972 -0.0019395091 -0.0017573254 -0.002419757 -0.0016414448 -490.5972 0 1620385 -490.5972 -490.5972 -2.6594154e-05 7.3889896e-05 -0.00024112159 8.7449236e-05 -490.5972 0 Loop time of 19.3528 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 = -490.587326063 -490.597197114 -490.597197114 Force two-norm initial, final = 2.00947 2.12625e-07 Force max component initial, final = 1.83389 1.911e-07 Final line search alpha, max atom move = 1 1.911e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.989 | 16.989 | 16.989 | 0.0 | 87.79 Neigh | 0.93359 | 0.93359 | 0.93359 | 0.0 | 4.82 Comm | 0.47735 | 0.47735 | 0.47735 | 0.0 | 2.47 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.017797 | 0.017797 | 0.017797 | 0.0 | 0.09 Other | | 0.9345 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71166 ave 71166 max 71166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71166 Ave neighs/atom = 613.5 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620385 -490.38563 -490.38563 458.83562 -705.31338 -154.52997 2236.3502 -490.38563 0 1620400 -490.39311 -490.39311 -7.8721864 -53.775873 64.303812 -34.144498 -490.39311 0 1620500 -490.39458 -490.39458 9.1777419 15.408617 31.542483 -19.417874 -490.39458 0 1620600 -490.39459 -490.39459 -0.34490536 5.9163206 2.2136587 -9.1646954 -490.39459 0 1620700 -490.3946 -490.3946 0.60214157 -2.4681124 -1.6550332 5.9295703 -490.3946 0 1620800 -490.3946 -490.3946 -0.25615849 -0.089683095 -0.37259341 -0.30619896 -490.3946 0 1620840 -490.3946 -490.3946 -0.098673539 -0.068442133 -0.09523477 -0.13234371 -490.3946 0 Loop time of 14.1779 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.385626327 -490.394596293 -490.394596293 Force two-norm initial, final = 1.94981 0.000159488 Force max component initial, final = 1.77249 0.000104875 Final line search alpha, max atom move = 1 0.000104875 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.544 | 12.544 | 12.544 | 0.0 | 88.47 Neigh | 0.71476 | 0.71476 | 0.71476 | 0.0 | 5.04 Comm | 0.37547 | 0.37547 | 0.37547 | 0.0 | 2.65 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.01 Other | | 0.5428 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71130 ave 71130 max 71130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71130 Ave neighs/atom = 613.19 Neighbor list builds = 71 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 : 1620840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620840 -490.20219 -490.20219 417.87561 -693.60994 -115.14946 2062.3862 -490.20219 0 1620900 -490.20951 -490.20951 -22.373017 -37.435657 -94.676904 64.993508 -490.20951 0 1621000 -490.20967 -490.20967 4.4746542 12.3229 7.2637824 -6.1627196 -490.20967 0 1621100 -490.20967 -490.20967 -2.8725613 -3.4500984 -2.3504101 -2.8171753 -490.20967 0 1621200 -490.20967 -490.20967 -0.030201668 -0.1283484 -0.10409034 0.14183373 -490.20967 0 1621300 -490.20967 -490.20967 0.00075269592 0.006620114 0.014141379 -0.018503405 -490.20967 0 1621400 -490.20967 -490.20967 -8.6384808e-09 3.3006299e-05 -3.3233596e-05 2.0138174e-07 -490.20967 0 1621500 -490.20967 -490.20967 -8.6049438e-08 -2.8618848e-07 3.1647166e-07 -2.8843149e-07 -490.20967 0 1621600 -490.20967 -490.20967 1.5056053e-08 2.8482115e-08 -4.5118942e-09 2.1197939e-08 -490.20967 0 1621620 -490.20967 -490.20967 6.2278986e-09 3.8922927e-09 -1.2512523e-09 1.6042656e-08 -490.20967 0 Loop time of 23.9229 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.202185227 -490.20966985 -490.20966985 Force two-norm initial, final = 1.80619 1.35654e-11 Force max component initial, final = 1.63512 1.27172e-11 Final line search alpha, max atom move = 1 1.27172e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.299 | 21.299 | 21.299 | 0.0 | 89.03 Neigh | 1.0673 | 1.0673 | 1.0673 | 0.0 | 4.46 Comm | 0.44091 | 0.44091 | 0.44091 | 0.0 | 1.84 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.050697 | 0.050697 | 0.050697 | 0.0 | 0.21 Other | | 1.064 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621620 -490.04217 -490.04217 366.85296 -638.26823 -81.549298 1820.3764 -490.04217 0 1621700 -490.04784 -490.04784 2.1719058 -57.395605 59.243624 4.6676982 -490.04784 0 1621800 -490.04791 -490.04791 0.7142138 0.37320807 1.1984501 0.57098322 -490.04791 0 1621900 -490.04791 -490.04791 -0.48639263 -0.16404707 -0.97450513 -0.32062568 -490.04791 0 1622000 -490.04791 -490.04791 -0.0769745 -0.033826618 -0.10266854 -0.094428344 -490.04791 0 1622100 -490.04791 -490.04791 -6.7108593e-06 1.8300735e-06 6.7516122e-06 -2.8714264e-05 -490.04791 0 1622200 -490.04791 -490.04791 -3.1232999e-07 -1.1205208e-06 5.0740917e-07 -3.2387836e-07 -490.04791 0 1622273 -490.04791 -490.04791 -3.7812505e-08 -2.2257259e-08 -6.3534415e-08 -2.7645841e-08 -490.04791 0 Loop time of 19.8359 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 = -490.042173196 -490.047913578 -490.047913578 Force two-norm initial, final = 1.59919 6.56182e-11 Force max component initial, final = 1.44366 5.0396e-11 Final line search alpha, max atom move = 1 5.0396e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.9 | 17.9 | 17.9 | 0.0 | 90.24 Neigh | 0.68459 | 0.68459 | 0.68459 | 0.0 | 3.45 Comm | 0.39887 | 0.39887 | 0.39887 | 0.0 | 2.01 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.017805 | 0.017805 | 0.017805 | 0.0 | 0.09 Other | | 0.8341 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 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 : 1622273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622273 -489.90925 -489.90925 308.74439 -543.60432 -55.716573 1525.5541 -489.90925 0 1622300 -489.91295 -489.91295 28.866794 27.339568 23.600513 35.6603 -489.91295 0 1622400 -489.91323 -489.91323 -5.0462081 -9.6548551 -9.9294596 4.4456905 -489.91323 0 1622500 -489.91324 -489.91324 -0.87033655 -0.50478053 -0.83026995 -1.2759592 -489.91324 0 1622600 -489.91324 -489.91324 -0.23506799 -0.38448147 -1.120708 0.7999855 -489.91324 0 1622700 -489.91324 -489.91324 0.02020809 0.022853286 0.020928403 0.016842581 -489.91324 0 1622800 -489.91324 -489.91324 0.015374775 0.024256326 0.015815609 0.0060523908 -489.91324 0 1622900 -489.91324 -489.91324 3.3347487e-05 4.3547943e-05 2.9026588e-05 2.746793e-05 -489.91324 0 1623000 -489.91324 -489.91324 5.5087348e-08 1.5872113e-06 1.7965433e-06 -3.2184925e-06 -489.91324 0 1623100 -489.91324 -489.91324 3.5922573e-09 1.9603747e-08 1.0230962e-08 -1.9057937e-08 -489.91324 0 1623163 -489.91324 -489.91324 -2.5690594e-08 -1.7067612e-08 -4.2395957e-08 -1.7608212e-08 -489.91324 0 Loop time of 26.9938 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.90925293 -489.913241406 -489.913241406 Force two-norm initial, final = 1.34153 4.21069e-11 Force max component initial, final = 1.21017 3.36366e-11 Final line search alpha, max atom move = 1 3.36366e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.147 | 24.147 | 24.147 | 0.0 | 89.45 Neigh | 0.80455 | 0.80455 | 0.80455 | 0.0 | 2.98 Comm | 0.6465 | 0.6465 | 0.6465 | 0.0 | 2.40 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.002043 | 0.002043 | 0.002043 | 0.0 | 0.01 Other | | 1.394 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623163 -489.8059 -489.8059 239.44626 -436.62489 -36.489362 1191.453 -489.8059 0 1623200 -489.8082 -489.8082 -30.535913 10.137874 -84.502514 -17.243099 -489.8082 0 1623300 -489.80833 -489.80833 0.70777522 -16.821332 3.6226745 15.321983 -489.80833 0 1623400 -489.80833 -489.80833 -2.5158569 -3.0663202 -2.0778175 -2.4034331 -489.80833 0 1623500 -489.80833 -489.80833 -0.0079149998 -0.2396191 0.84363225 -0.62775815 -489.80833 0 1623600 -489.80833 -489.80833 -0.12122127 -0.32970773 -0.20033192 0.16637585 -489.80833 0 1623700 -489.80833 -489.80833 -0.00095081299 5.9819921e-05 -0.0033441 0.0004318411 -489.80833 0 1623719 -489.80833 -489.80833 0.0013733571 0.00076269195 0.00097738745 0.0023799918 -489.80833 0 Loop time of 17.0796 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 = -489.805901083 -489.808329087 -489.808329087 Force two-norm initial, final = 1.0505 3.1929e-06 Force max component initial, final = 0.945348 1.88826e-06 Final line search alpha, max atom move = 1 1.88826e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.259 | 15.259 | 15.259 | 0.0 | 89.34 Neigh | 0.74072 | 0.74072 | 0.74072 | 0.0 | 4.34 Comm | 0.34086 | 0.34086 | 0.34086 | 0.0 | 2.00 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.050307 | 0.050307 | 0.050307 | 0.0 | 0.29 Other | | 0.6888 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623719 -489.7338 -489.7338 166.47678 -306.80293 -24.449579 830.68285 -489.7338 0 1623800 -489.73497 -489.73497 -2.4827328 3.0159184 -1.4396579 -9.0244588 -489.73497 0 1623900 -489.73499 -489.73499 1.115052 -0.66912246 0.57958688 3.4346917 -489.73499 0 1624000 -489.73499 -489.73499 -0.50769521 -2.1328933 0.66983534 -0.060027613 -489.73499 0 1624100 -489.73499 -489.73499 0.048318516 0.030818743 -0.03673206 0.15086887 -489.73499 0 1624158 -489.73499 -489.73499 -0.0028736276 -0.0016542435 -0.0042136373 -0.0027530019 -489.73499 0 Loop time of 13.384 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.733795202 -489.734987724 -489.734987724 Force two-norm initial, final = 0.73331 1.10089e-05 Force max component initial, final = 0.659216 3.34417e-06 Final line search alpha, max atom move = 1 3.34417e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.998 | 11.998 | 11.998 | 0.0 | 89.65 Neigh | 0.39964 | 0.39964 | 0.39964 | 0.0 | 2.99 Comm | 0.25231 | 0.25231 | 0.25231 | 0.0 | 1.89 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.01 Other | | 0.7324 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70970 ave 70970 max 70970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70970 Ave neighs/atom = 611.81 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 : 1624158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624158 -489.69387 -489.69387 93.749558 -170.72836 -13.417757 465.39479 -489.69387 0 1624200 -489.69424 -489.69424 14.975232 15.610034 36.295682 -6.9800209 -489.69424 0 1624300 -489.69426 -489.69426 0.33831293 -3.5317229 6.1110381 -1.5643764 -489.69426 0 1624400 -489.69426 -489.69426 -0.23379775 -0.32824432 0.036134253 -0.40928319 -489.69426 0 1624500 -489.69426 -489.69426 -0.013162875 -0.13049017 0.068452805 0.02254874 -489.69426 0 1624600 -489.69426 -489.69426 0.0021845377 0.00096597921 -0.0034227717 0.0090104057 -489.69426 0 1624611 -489.69426 -489.69426 -0.0016135965 0.0019040955 0.0039258446 -0.01067073 -489.69426 0 Loop time of 13.6048 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.693873874 -489.69425633 -489.69425633 Force two-norm initial, final = 0.410711 9.27773e-06 Force max component initial, final = 0.369376 8.46898e-06 Final line search alpha, max atom move = 1 8.46898e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.436 | 12.436 | 12.436 | 0.0 | 91.41 Neigh | 0.25566 | 0.25566 | 0.25566 | 0.0 | 1.88 Comm | 0.23111 | 0.23111 | 0.23111 | 0.0 | 1.70 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.01 Other | | 0.6802 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 1624611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624611 -489.68667 -489.68667 14.701729 -32.291403 -6.0920801 82.488671 -489.68667 0 1624700 -489.6867 -489.6867 4.698058 5.2976572 1.3000392 7.4964775 -489.6867 0 1624800 -489.6867 -489.6867 1.0948537 0.69695655 0.67969638 1.9079081 -489.6867 0 1624900 -489.6867 -489.6867 0.028306112 0.12414381 0.12489187 -0.16411735 -489.6867 0 1625000 -489.6867 -489.6867 -0.023692846 -0.043378879 -0.012597641 -0.015102018 -489.6867 0 1625100 -489.6867 -489.6867 -0.00047046721 0.01677723 -0.01400885 -0.0041797823 -489.6867 0 1625200 -489.6867 -489.6867 0.00024668701 0.00072843983 -0.00015190528 0.00016352647 -489.6867 0 1625300 -489.6867 -489.6867 5.8231949e-06 2.8397024e-05 4.807558e-05 -5.9003019e-05 -489.6867 0 1625312 -489.6867 -489.6867 1.6221156e-05 6.2121122e-05 -6.2611254e-05 4.91536e-05 -489.6867 0 Loop time of 20.5755 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 = -489.68666991 -489.686700622 -489.686700622 Force two-norm initial, final = 0.0780885 8.38272e-08 Force max component initial, final = 0.0654745 4.96975e-08 Final line search alpha, max atom move = 1 4.96975e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.223 | 19.223 | 19.223 | 0.0 | 93.42 Neigh | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.49 Comm | 0.34358 | 0.34358 | 0.34358 | 0.0 | 1.67 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.01 Other | | 0.9068 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 1625312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625312 -489.71223 -489.71223 -59.660501 109.08576 4.8161571 -292.88342 -489.71223 0 1625400 -489.71239 -489.71239 -0.60712906 -0.022809755 -1.955517 0.15693958 -489.71239 0 1625500 -489.71239 -489.71239 -1.6526229 -0.39551021 -2.3273469 -2.2350115 -489.71239 0 1625600 -489.71239 -489.71239 -0.37300633 0.048512306 -1.5881045 0.42057322 -489.71239 0 1625700 -489.71239 -489.71239 0.036234206 0.048686043 0.0411571 0.018859475 -489.71239 0 1625758 -489.71239 -489.71239 -0.029905637 -0.1739958 0.023542748 0.06073614 -489.71239 0 Loop time of 13.3833 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.712227934 -489.712390382 -489.712390382 Force two-norm initial, final = 0.259378 0.000148231 Force max component initial, final = 0.232476 0.000138099 Final line search alpha, max atom move = 1 0.000138099 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.152 | 12.152 | 12.152 | 0.0 | 90.80 Neigh | 0.29325 | 0.29325 | 0.29325 | 0.0 | 2.19 Comm | 0.3117 | 0.3117 | 0.3117 | 0.0 | 2.33 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.01 Other | | 0.6253 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 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 : 1625758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625758 -489.77027 -489.77027 -130.38741 244.89358 13.534348 -649.59016 -489.77027 0 1625800 -489.77098 -489.77098 55.914462 71.428389 68.587523 27.727474 -489.77098 0 1625900 -489.77103 -489.77103 2.5928296 2.3444499 1.9923013 3.4417377 -489.77103 0 1626000 -489.77103 -489.77103 0.2330751 0.33051104 0.48332737 -0.11461312 -489.77103 0 1626100 -489.77103 -489.77103 0.094207145 0.012960021 0.15469109 0.11497032 -489.77103 0 1626200 -489.77103 -489.77103 0.0056153304 0.034765728 -0.0038131818 -0.014106556 -489.77103 0 1626300 -489.77103 -489.77103 -2.0918391e-06 -7.4598766e-06 1.6700936e-06 -4.8573443e-07 -489.77103 0 1626400 -489.77103 -489.77103 -3.0618658e-09 -1.9345115e-08 3.807866e-08 -2.7919142e-08 -489.77103 0 1626500 -489.77103 -489.77103 1.7180768e-09 7.3394566e-09 -1.0947855e-09 -1.0904407e-09 -489.77103 0 1626574 -489.77103 -489.77103 -5.0814778e-09 -2.6964922e-09 -2.6046312e-09 -9.9433099e-09 -489.77103 0 Loop time of 24.5395 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.770274654 -489.771028948 -489.771028948 Force two-norm initial, final = 0.574661 1.06671e-11 Force max component initial, final = 0.515587 7.89239e-12 Final line search alpha, max atom move = 1 7.89239e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.324 | 22.324 | 22.324 | 0.0 | 90.97 Neigh | 0.66393 | 0.66393 | 0.66393 | 0.0 | 2.71 Comm | 0.35833 | 0.35833 | 0.35833 | 0.0 | 1.46 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.022284 | 0.022284 | 0.022284 | 0.0 | 0.09 Other | | 1.171 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70958 ave 70958 max 70958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70958 Ave neighs/atom = 611.707 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626574 -489.86 -489.86 -200.09695 368.74983 26.281769 -995.32245 -489.86 0 1626600 -489.86154 -489.86154 -45.917618 27.914751 -117.59267 -48.074936 -489.86154 0 1626700 -489.86176 -489.86176 -24.874459 -21.244808 -21.608835 -31.769735 -489.86176 0 1626800 -489.86177 -489.86177 -1.5508422 -5.3690477 -1.7905356 2.5070568 -489.86177 0 1626900 -489.86177 -489.86177 1.3033884 0.064457118 1.5472267 2.2984813 -489.86177 0 1627000 -489.86177 -489.86177 -0.073731563 0.16028407 -0.11460979 -0.26686897 -489.86177 0 1627100 -489.86177 -489.86177 -0.021114089 -0.067631178 -0.0042305009 0.0085194116 -489.86177 0 1627200 -489.86177 -489.86177 -0.011515949 -4.9932597e-05 -0.042886945 0.0083890307 -489.86177 0 1627300 -489.86177 -489.86177 -0.0027212635 -0.0026759474 -0.0027276933 -0.0027601498 -489.86177 0 1627400 -489.86177 -489.86177 -1.0812861e-07 -1.014698e-07 -1.1620918e-07 -1.0670685e-07 -489.86177 0 1627500 -489.86177 -489.86177 -3.5132542e-08 6.2873968e-09 -4.5847928e-08 -6.5837094e-08 -489.86177 0 1627503 -489.86177 -489.86177 2.5428731e-08 -3.3533638e-09 3.8886563e-08 4.0752994e-08 -489.86177 0 Loop time of 28.4739 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 = -489.860001079 -489.861771978 -489.861771978 Force two-norm initial, final = 0.878409 5.17316e-11 Force max component initial, final = 0.78992 3.23446e-11 Final line search alpha, max atom move = 1 3.23446e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.378 | 25.378 | 25.378 | 0.0 | 89.13 Neigh | 1.2494 | 1.2494 | 1.2494 | 0.0 | 4.39 Comm | 0.61909 | 0.61909 | 0.61909 | 0.0 | 2.17 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.018509 | 0.018509 | 0.018509 | 0.0 | 0.07 Other | | 1.209 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70990 ave 70990 max 70990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70990 Ave neighs/atom = 611.983 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627503 -489.98006 -489.98006 -265.08155 477.67765 42.236399 -1315.1587 -489.98006 0 1627600 -489.98316 -489.98316 -34.526198 -36.35439 -40.306342 -26.917863 -489.98316 0 1627700 -489.98319 -489.98319 1.6997515 -0.12414385 3.0535393 2.1698591 -489.98319 0 1627800 -489.98319 -489.98319 2.3382985 0.84270427 2.9401111 3.23208 -489.98319 0 1627900 -489.98319 -489.98319 0.09093797 -0.1294503 0.073704225 0.32855998 -489.98319 0 1628000 -489.98319 -489.98319 0.00045221566 0.003661978 0.0011867559 -0.0034920869 -489.98319 0 1628100 -489.98319 -489.98319 0.00016867778 0.0023888069 -0.0012633054 -0.00061946816 -489.98319 0 1628200 -489.98319 -489.98319 2.0401094e-06 4.9602816e-06 2.3378903e-05 -2.2218856e-05 -489.98319 0 1628300 -489.98319 -489.98319 -7.799521e-08 -8.4686689e-08 -6.6045829e-08 -8.3253111e-08 -489.98319 0 1628367 -489.98319 -489.98319 3.2800883e-08 8.134922e-08 -1.8023461e-09 1.8855776e-08 -489.98319 0 Loop time of 25.9552 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.98006037 -489.983191219 -489.983191219 Force two-norm initial, final = 1.1583 7.54073e-11 Force max component initial, final = 1.04359 6.45296e-11 Final line search alpha, max atom move = 1 6.45296e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.53 | 23.53 | 23.53 | 0.0 | 90.65 Neigh | 0.61169 | 0.61169 | 0.61169 | 0.0 | 2.36 Comm | 0.48603 | 0.48603 | 0.48603 | 0.0 | 1.87 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0020912 | 0.0020912 | 0.0020912 | 0.0 | 0.01 Other | | 1.325 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628367 -490.12831 -490.12831 -324.96432 565.33563 62.133151 -1602.3618 -490.12831 0 1628400 -490.13252 -490.13252 -0.98922678 -54.738447 121.5997 -69.828936 -490.13252 0 1628500 -490.13302 -490.13302 -2.301773 5.8032792 -7.1058105 -5.6027876 -490.13302 0 1628600 -490.13304 -490.13304 2.7100998 3.320346 3.1675766 1.6423768 -490.13304 0 1628700 -490.13304 -490.13304 0.72383978 1.2326657 -1.218225 2.1570787 -490.13304 0 1628800 -490.13304 -490.13304 -0.79302952 -0.4828122 -0.90112222 -0.99515414 -490.13304 0 1628900 -490.13304 -490.13304 -0.5216116 -0.34169914 -0.90638344 -0.31675222 -490.13304 0 1629000 -490.13304 -490.13304 0.0053421585 0.06293606 0.0008896191 -0.047799203 -490.13304 0 1629100 -490.13304 -490.13304 -0.074286357 -0.084955637 -0.10864311 -0.029260326 -490.13304 0 1629200 -490.13304 -490.13304 3.0944059e-06 -5.5163112e-05 -0.0003712928 0.00043573913 -490.13304 0 1629300 -490.13304 -490.13304 1.7553448e-07 5.3985535e-07 -6.4632653e-07 6.3307461e-07 -490.13304 0 1629371 -490.13304 -490.13304 1.4552376e-08 -1.148796e-09 2.0567454e-08 2.4238471e-08 -490.13304 0 Loop time of 30.3061 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.128314772 -490.133044052 -490.133044052 Force two-norm initial, final = 1.40734 3.68948e-11 Force max component initial, final = 1.27123 1.92315e-11 Final line search alpha, max atom move = 1 1.92315e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.23 | 27.23 | 27.23 | 0.0 | 89.85 Neigh | 0.77465 | 0.77465 | 0.77465 | 0.0 | 2.56 Comm | 0.6464 | 0.6464 | 0.6464 | 0.0 | 2.13 Output | 0.016824 | 0.016824 | 0.016824 | 0.0 | 0.06 Modify | 0.002321 | 0.002321 | 0.002321 | 0.0 | 0.01 Other | | 1.636 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629371 -490.30166 -490.30166 -375.93626 624.90508 89.900993 -1842.6148 -490.30166 0 1629400 -490.30722 -490.30722 -169.79625 -122.86357 -27.145563 -359.37962 -490.30722 0 1629500 -490.30803 -490.30803 -17.457237 -65.349829 2.2692003 10.708916 -490.30803 0 1629600 -490.30805 -490.30805 2.8916056 -1.2019172 4.4543788 5.4223552 -490.30805 0 1629700 -490.30806 -490.30806 0.57264631 -1.0975598 1.2664869 1.5490118 -490.30806 0 1629800 -490.30806 -490.30806 0.16224936 0.13162207 0.080967255 0.27415876 -490.30806 0 1629900 -490.30806 -490.30806 0.030105659 -0.08236318 0.70608881 -0.53340865 -490.30806 0 1630000 -490.30806 -490.30806 -0.0018692512 0.020154215 -0.042689079 0.01692711 -490.30806 0 1630100 -490.30806 -490.30806 0.0016248393 0.0017974121 0.0014424022 0.0016347035 -490.30806 0 1630200 -490.30806 -490.30806 1.0722751e-06 -2.363562e-06 -3.3370435e-06 8.9174308e-06 -490.30806 0 1630253 -490.30806 -490.30806 -9.5545914e-08 -3.4140921e-07 -5.5835077e-09 6.0354976e-08 -490.30806 0 Loop time of 26.9855 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.301663924 -490.308056923 -490.308056923 Force two-norm initial, final = 1.61308 2.8729e-10 Force max component initial, final = 1.46148 2.7066e-10 Final line search alpha, max atom move = 1 2.7066e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.027 | 24.027 | 24.027 | 0.0 | 89.04 Neigh | 1.1066 | 1.1066 | 1.1066 | 0.0 | 4.10 Comm | 0.6083 | 0.6083 | 0.6083 | 0.0 | 2.25 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 0.01 Other | | 1.241 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71106 ave 71106 max 71106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71106 Ave neighs/atom = 612.983 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630253 -490.49561 -490.49561 -414.31635 652.40364 125.87057 -2021.2233 -490.49561 0 1630300 -490.5029 -490.5029 -36.047926 -47.595213 -177.85785 117.30929 -490.5029 0 1630400 -490.50348 -490.50348 -34.774641 7.7373057 -54.335817 -57.725411 -490.50348 0 1630500 -490.50352 -490.50352 2.0667261 1.5415094 3.3368691 1.3217997 -490.50352 0 1630600 -490.50352 -490.50352 0.17642173 0.40491657 0.084812 0.039536626 -490.50352 0 1630700 -490.50352 -490.50352 -0.0025658701 0.0099903577 -0.023479718 0.00579175 -490.50352 0 1630800 -490.50352 -490.50352 1.5874878e-05 -1.7105888e-05 -0.00024567095 0.00031040147 -490.50352 0 1630900 -490.50352 -490.50352 -6.7610506e-08 1.8765253e-06 -4.262641e-06 2.1832842e-06 -490.50352 0 1631000 -490.50352 -490.50352 1.5334121e-07 1.814326e-07 2.0920668e-07 6.9384337e-08 -490.50352 0 1631100 -490.50352 -490.50352 1.4742649e-08 2.5991069e-08 2.5658839e-09 1.5670995e-08 -490.50352 0 1631112 -490.50352 -490.50352 1.7489626e-08 2.2192776e-08 1.8004959e-08 1.2271142e-08 -490.50352 0 Loop time of 26.244 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 = -490.495613521 -490.5035165 -490.5035165 Force two-norm initial, final = 1.76349 3.35273e-11 Force max component initial, final = 1.60269 1.7588e-11 Final line search alpha, max atom move = 1 1.7588e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.301 | 23.301 | 23.301 | 0.0 | 88.79 Neigh | 0.95586 | 0.95586 | 0.95586 | 0.0 | 3.64 Comm | 0.5392 | 0.5392 | 0.5392 | 0.0 | 2.05 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.018346 | 0.018346 | 0.018346 | 0.0 | 0.07 Other | | 1.429 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631112 -490.70396 -490.70396 -438.09181 638.35065 170.91609 -2123.5422 -490.70396 0 1631200 -490.71278 -490.71278 -1.7483155 5.0018285 5.8864251 -16.1332 -490.71278 0 1631300 -490.71296 -490.71296 -9.6077762 -9.4985761 -3.5093096 -15.815443 -490.71296 0 1631400 -490.71296 -490.71296 0.80171482 6.9440724 -4.8538807 0.31495281 -490.71296 0 1631500 -490.71296 -490.71296 0.002023115 -0.0075001462 0.00683776 0.0067317312 -490.71296 0 1631600 -490.71296 -490.71296 0.00106947 0.0015178919 0.00024925357 0.0014412645 -490.71296 0 1631700 -490.71296 -490.71296 -1.9313022e-07 -2.8585871e-06 1.9664078e-06 3.1278863e-07 -490.71296 0 1631800 -490.71296 -490.71296 -1.0763836e-07 2.9943137e-07 3.201207e-08 -6.5435851e-07 -490.71296 0 1631824 -490.71296 -490.71296 9.6105046e-09 -8.0880393e-09 3.1945236e-08 4.9743166e-09 -490.71296 0 Loop time of 21.7223 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.703961047 -490.712959981 -490.712959981 Force two-norm initial, final = 1.84544 3.41759e-11 Force max component initial, final = 1.68331 2.53162e-11 Final line search alpha, max atom move = 1 2.53162e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.154 | 19.154 | 19.154 | 0.0 | 88.18 Neigh | 0.93726 | 0.93726 | 0.93726 | 0.0 | 4.31 Comm | 0.47766 | 0.47766 | 0.47766 | 0.0 | 2.20 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0016513 | 0.0016513 | 0.0016513 | 0.0 | 0.01 Other | | 1.151 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631824 -490.91847 -490.91847 -440.77249 587.30797 229.6578 -2139.2832 -490.91847 0 1631900 -490.92768 -490.92768 -19.75592 -3.8431203 4.2043417 -59.62898 -490.92768 0 1632000 -490.92787 -490.92787 10.917317 25.487199 1.9271866 5.3375664 -490.92787 0 1632100 -490.92788 -490.92788 -2.9313484 -8.467127 7.9177124 -8.2446306 -490.92788 0 1632200 -490.92788 -490.92788 -0.70699248 -0.038701668 -0.65112752 -1.4311483 -490.92788 0 1632300 -490.92788 -490.92788 -0.033691094 -0.060629352 0.0024105285 -0.04285446 -490.92788 0 1632400 -490.92788 -490.92788 -0.0016629879 -0.007115477 -0.0074717644 0.0095982776 -490.92788 0 1632500 -490.92788 -490.92788 -6.8165322e-05 1.8089381e-05 -0.00014234398 -8.0241369e-05 -490.92788 0 1632600 -490.92788 -490.92788 1.5523341e-08 2.5136493e-08 6.3173626e-09 1.5116167e-08 -490.92788 0 1632682 -490.92788 -490.92788 1.9603955e-09 2.5712419e-09 -6.33582e-10 3.9435265e-09 -490.92788 0 Loop time of 26.6084 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 = energy tolerance Energy initial, next-to-last, final = -490.918468839 -490.92788244 -490.92788244 Force two-norm initial, final = 1.85273 6.27595e-12 Force max component initial, final = 1.69526 3.12569e-12 Final line search alpha, max atom move = 1 3.12569e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.356 | 23.356 | 23.356 | 0.0 | 87.78 Neigh | 1.4795 | 1.4795 | 1.4795 | 0.0 | 5.56 Comm | 0.38163 | 0.38163 | 0.38163 | 0.0 | 1.43 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0020144 | 0.0020144 | 0.0020144 | 0.0 | 0.01 Other | | 1.389 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 142 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632682 -491.12882 -491.12882 -428.40249 475.74574 299.67305 -2060.6263 -491.12882 0 1632700 -491.1363 -491.1363 -15.266456 32.728572 -188.45263 109.92469 -491.1363 0 1632800 -491.13777 -491.13777 -51.71291 -2.2009795 -52.925362 -100.01239 -491.13777 0 1632900 -491.13778 -491.13778 3.6877475 4.4169678 2.1075701 4.5387046 -491.13778 0 1633000 -491.13779 -491.13779 0.15353733 0.098211011 0.25021469 0.11218629 -491.13779 0 1633100 -491.13779 -491.13779 -0.0023021421 0.018300508 0.0070056965 -0.03221263 -491.13779 0 1633200 -491.13779 -491.13779 -9.3828892e-05 -0.00044820021 0.0003273846 -0.00016067107 -491.13779 0 1633300 -491.13779 -491.13779 -1.4372947e-05 -2.1717936e-05 -2.2851654e-05 1.4507476e-06 -491.13779 0 1633400 -491.13779 -491.13779 -1.0980708e-07 2.0362163e-07 -2.7287188e-07 -2.6017098e-07 -491.13779 0 1633500 -491.13779 -491.13779 -1.7173737e-10 1.669752e-08 -1.2170131e-08 -5.0426003e-09 -491.13779 0 1633600 -491.13779 -491.13779 -6.8763001e-09 -1.5132864e-08 -6.4933803e-09 9.973445e-10 -491.13779 0 1633635 -491.13779 -491.13779 1.9347643e-08 2.3165369e-08 4.82199e-08 -1.3342339e-08 -491.13779 0 Loop time of 28.8932 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 = -491.128822552 -491.137785781 -491.137785781 Force two-norm initial, final = 1.77625 4.41642e-11 Force max component initial, final = 1.63243 3.81888e-11 Final line search alpha, max atom move = 1 3.81888e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.181 | 26.181 | 26.181 | 0.0 | 90.61 Neigh | 0.78567 | 0.78567 | 0.78567 | 0.0 | 2.72 Comm | 0.51208 | 0.51208 | 0.51208 | 0.0 | 1.77 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.018556 | 0.018556 | 0.018556 | 0.0 | 0.06 Other | | 1.396 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633635 -491.32315 -491.32315 -392.57376 310.00887 381.82444 -1869.5546 -491.32315 0 1633700 -491.33047 -491.33047 21.654687 -59.336264 107.2288 17.071519 -491.33047 0 1633800 -491.33072 -491.33072 1.3112775 5.0928937 1.301949 -2.4610103 -491.33072 0 1633900 -491.33073 -491.33073 2.5435817 1.8139101 3.8927921 1.9240429 -491.33073 0 1634000 -491.33073 -491.33073 -0.36052677 0.66331155 -0.98025552 -0.76463632 -491.33073 0 1634100 -491.33073 -491.33073 -0.043529739 -0.17062208 0.084700156 -0.04466729 -491.33073 0 1634200 -491.33073 -491.33073 -0.00336788 0.0010107484 -0.011086111 -2.8277598e-05 -491.33073 0 1634300 -491.33073 -491.33073 -5.5618079e-05 -0.0003806951 0.00017568637 3.8154502e-05 -491.33073 0 1634306 -491.33073 -491.33073 -8.7326829e-05 0.00062923096 0.0002753355 -0.0011665469 -491.33073 0 Loop time of 20.769 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 = -491.323150866 -491.330727107 -491.330727107 Force two-norm initial, final = 1.60917 1.10896e-06 Force max component initial, final = 1.48064 9.2409e-07 Final line search alpha, max atom move = 1 9.2409e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.254 | 18.254 | 18.254 | 0.0 | 87.89 Neigh | 1.0609 | 1.0609 | 1.0609 | 0.0 | 5.11 Comm | 0.44302 | 0.44302 | 0.44302 | 0.0 | 2.13 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.070839 | 0.070839 | 0.070839 | 0.0 | 0.34 Other | | 0.9398 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634306 -491.489 -491.489 -331.45991 101.43055 470.70178 -1566.5121 -491.489 0 1634400 -491.49442 -491.49442 -30.003408 -75.602464 -6.5335496 -7.8742112 -491.49442 0 1634500 -491.49447 -491.49447 4.3012108 -4.3453179 8.0263095 9.2226409 -491.49447 0 1634600 -491.49448 -491.49448 0.21666807 2.3112613 -3.0036333 1.3423762 -491.49448 0 1634700 -491.49448 -491.49448 1.5688105 0.57954001 2.4079744 1.7189172 -491.49448 0 1634800 -491.49448 -491.49448 0.0039304212 -0.012190632 0.071543911 -0.047562015 -491.49448 0 1634900 -491.49448 -491.49448 -0.00067813392 0.0016431912 0.00022233291 -0.0038999258 -491.49448 0 1634974 -491.49448 -491.49448 2.0049116e-06 5.475848e-06 6.0863993e-06 -5.5475125e-06 -491.49448 0 Loop time of 20.4257 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 = -491.489001769 -491.494476184 -491.494476184 Force two-norm initial, final = 1.36411 4.63982e-08 Force max component initial, final = 1.24033 1.19304e-08 Final line search alpha, max atom move = 1 1.19304e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.224 | 18.224 | 18.224 | 0.0 | 89.22 Neigh | 0.76649 | 0.76649 | 0.76649 | 0.0 | 3.75 Comm | 0.41184 | 0.41184 | 0.41184 | 0.0 | 2.02 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.01 Other | | 1.022 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634974 -491.61531 -491.61531 -256.4934 -141.66476 559.55978 -1187.3752 -491.61531 0 1635000 -491.618 -491.618 -98.3102 -66.768714 -1.1265574 -227.03533 -491.618 0 1635100 -491.6185 -491.6185 -20.652837 -26.83551 0.73728131 -35.860284 -491.6185 0 1635200 -491.61851 -491.61851 -4.7279162 -11.695105 -4.9392312 2.4505879 -491.61851 0 1635300 -491.61851 -491.61851 0.072319098 0.076593492 0.017187805 0.123176 -491.61851 0 1635386 -491.61851 -491.61851 0.00023225696 0.0050652633 0.0011055874 -0.0054740798 -491.61851 0 Loop time of 12.9677 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.615308354 -491.618513469 -491.618513469 Force two-norm initial, final = 1.09312 8.04431e-06 Force max component initial, final = 0.939946 4.33409e-06 Final line search alpha, max atom move = 1 4.33409e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.074 | 11.074 | 11.074 | 0.0 | 85.40 Neigh | 0.91959 | 0.91959 | 0.91959 | 0.0 | 7.09 Comm | 0.35215 | 0.35215 | 0.35215 | 0.0 | 2.72 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.01 Other | | 0.6203 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 91 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 : 1635386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635386 -491.69475 -491.69475 -163.14225 -386.91121 639.07816 -741.59372 -491.69475 0 1635400 -491.69581 -491.69581 44.728521 27.0419 73.379865 33.763797 -491.69581 0 1635500 -491.69609 -491.69609 7.137457 8.0387479 4.347598 9.0260252 -491.69609 0 1635600 -491.6961 -491.6961 -2.4213651 -0.40219244 -5.4604201 -1.4014828 -491.6961 0 1635700 -491.6961 -491.6961 0.0025640983 -0.0090436503 0.030766841 -0.014030895 -491.6961 0 1635800 -491.6961 -491.6961 -0.00012208356 -0.0032880706 -0.0060405478 0.0089623677 -491.6961 0 1635900 -491.6961 -491.6961 -5.2722294e-06 -5.5947617e-06 -5.5264271e-06 -4.6954994e-06 -491.6961 0 1636000 -491.6961 -491.6961 -8.9647777e-09 -1.1143298e-09 -2.4659578e-08 -1.1204254e-09 -491.6961 0 1636018 -491.6961 -491.6961 -6.3441806e-09 -2.2657059e-08 2.7988403e-10 3.3446333e-09 -491.6961 0 Loop time of 19.1539 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 = -491.694754587 -491.696097601 -491.696097601 Force two-norm initial, final = 0.85752 2.42479e-11 Force max component initial, final = 0.586969 1.79338e-11 Final line search alpha, max atom move = 1 1.79338e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.053 | 17.053 | 17.053 | 0.0 | 89.03 Neigh | 0.66663 | 0.66663 | 0.66663 | 0.0 | 3.48 Comm | 0.36841 | 0.36841 | 0.36841 | 0.0 | 1.92 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.03405 | 0.03405 | 0.03405 | 0.0 | 0.18 Other | | 1.032 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636018 -491.72557 -491.72557 -62.416147 -611.81906 704.2597 -279.68908 -491.72557 0 1636100 -491.72592 -491.72592 0.2012296 1.904954 -1.4726886 0.17142338 -491.72592 0 1636200 -491.72592 -491.72592 -0.10196072 -0.050984307 -0.45322813 0.19833028 -491.72592 0 1636300 -491.72592 -491.72592 -0.093501131 -0.11269687 0.028977691 -0.19678421 -491.72592 0 1636400 -491.72592 -491.72592 -0.0060919904 0.4611283 -0.29369751 -0.18570676 -491.72592 0 1636500 -491.72592 -491.72592 -0.0047318909 -0.010369337 -0.011023073 0.0071967371 -491.72592 0 1636600 -491.72592 -491.72592 -2.4040593e-06 2.0227091e-05 -9.5985304e-05 6.8546035e-05 -491.72592 0 1636700 -491.72592 -491.72592 -6.6942692e-07 -3.6305966e-06 -4.5852952e-06 6.207611e-06 -491.72592 0 1636800 -491.72592 -491.72592 1.5759078e-07 2.8142703e-07 1.4057987e-07 5.0765444e-08 -491.72592 0 1636804 -491.72592 -491.72592 -4.3780923e-09 -1.6877835e-08 -1.1904158e-08 1.5647716e-08 -491.72592 0 Loop time of 23.1604 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.72557312 -491.7259243 -491.7259243 Force two-norm initial, final = 0.775313 4.18185e-11 Force max component initial, final = 0.557367 1.33603e-11 Final line search alpha, max atom move = 1 1.33603e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.257 | 21.257 | 21.257 | 0.0 | 91.78 Neigh | 0.24516 | 0.24516 | 0.24516 | 0.0 | 1.06 Comm | 0.37032 | 0.37032 | 0.37032 | 0.0 | 1.60 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.001821 | 0.001821 | 0.001821 | 0.0 | 0.01 Other | | 1.285 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636804 -491.71211 -491.71211 23.409364 -794.92043 733.0457 132.10283 -491.71211 0 1636900 -491.71237 -491.71237 -1.8190915 -3.4345187 -1.4855781 -0.53717785 -491.71237 0 1637000 -491.71237 -491.71237 -0.011727167 0.018707968 0.06481422 -0.11870369 -491.71237 0 1637100 -491.71237 -491.71237 0.0033910982 -0.012647068 0.0091229131 0.01369745 -491.71237 0 1637200 -491.71237 -491.71237 -0.0082034734 0.0029214299 -0.01944223 -0.0080896201 -491.71237 0 1637300 -491.71237 -491.71237 1.1004918e-07 -9.7812106e-08 2.5252128e-07 1.7543835e-07 -491.71237 0 1637400 -491.71237 -491.71237 -2.4859073e-09 5.9131246e-09 -6.7628282e-09 -6.6080181e-09 -491.71237 0 1637413 -491.71237 -491.71237 -3.1237925e-10 1.2158791e-08 -2.0341e-09 -1.1061829e-08 -491.71237 0 Loop time of 17.9905 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 = energy tolerance Energy initial, next-to-last, final = -491.712107244 -491.712366382 -491.712366382 Force two-norm initial, final = 0.863435 1.52953e-11 Force max component initial, final = 0.629096 9.62569e-12 Final line search alpha, max atom move = 1 9.62569e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.55 | 16.55 | 16.55 | 0.0 | 91.99 Neigh | 0.18508 | 0.18508 | 0.18508 | 0.0 | 1.03 Comm | 0.36777 | 0.36777 | 0.36777 | 0.0 | 2.04 Output | 0.012548 | 0.012548 | 0.012548 | 0.0 | 0.07 Modify | 0.033965 | 0.033965 | 0.033965 | 0.0 | 0.19 Other | | 0.8412 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637413 -491.66352 -491.66352 102.38384 -904.06057 734.55626 476.65583 -491.66352 0 1637500 -491.66424 -491.66424 -4.8329789 -2.7650627 -7.3246338 -4.4092401 -491.66424 0 1637600 -491.66424 -491.66424 0.073708436 -3.8598085 2.7517547 1.3291792 -491.66424 0 1637700 -491.66424 -491.66424 -0.045405252 -0.065381788 0.11931746 -0.19015143 -491.66424 0 1637800 -491.66424 -491.66424 -0.056645046 -0.070845394 -0.044925973 -0.054163772 -491.66424 0 1637900 -491.66424 -491.66424 -0.00021056053 -0.0003639948 -0.00010674954 -0.00016093724 -491.66424 0 1638000 -491.66424 -491.66424 1.1979855e-06 -3.8512035e-06 -3.4192956e-06 1.0864456e-05 -491.66424 0 1638091 -491.66424 -491.66424 2.6259867e-07 2.5315742e-07 2.3691226e-07 2.9772632e-07 -491.66424 0 Loop time of 20.396 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 = -491.663515051 -491.664242715 -491.664242715 Force two-norm initial, final = 1.00464 4.66522e-10 Force max component initial, final = 0.715478 2.35606e-10 Final line search alpha, max atom move = 1 2.35606e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.586 | 18.586 | 18.586 | 0.0 | 91.13 Neigh | 0.49827 | 0.49827 | 0.49827 | 0.0 | 2.44 Comm | 0.34259 | 0.34259 | 0.34259 | 0.0 | 1.68 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.01 Other | | 0.967 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 1638091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638091 -491.72691 -491.72691 -135.67275 7.4389499 196.27779 -610.73501 -491.72691 0 1638100 -491.7275 -491.7275 -261.68455 -303.92439 -208.6759 -272.45334 -491.7275 0 1638200 -491.72775 -491.72775 3.8888009 5.1182967 0.2822974 6.2658087 -491.72775 0 1638300 -491.72775 -491.72775 1.1569437 0.97948679 1.230689 1.2606555 -491.72775 0 1638400 -491.72775 -491.72775 -0.21549615 -0.31783388 -0.16063599 -0.16801858 -491.72775 0 1638500 -491.72775 -491.72775 -0.051288282 -0.035706696 -0.047751231 -0.070406918 -491.72775 0 1638600 -491.72775 -491.72775 2.6335844e-05 -3.7714643e-05 7.5807913e-05 4.0914262e-05 -491.72775 0 1638700 -491.72775 -491.72775 1.4332629e-06 -1.3617258e-06 1.7498593e-07 5.4865286e-06 -491.72775 0 1638800 -491.72775 -491.72775 -1.1508922e-08 8.2254067e-09 -1.9620054e-08 -2.3132118e-08 -491.72775 0 1638900 -491.72775 -491.72775 -5.8594045e-09 -8.3326403e-10 -7.3515268e-09 -9.3934228e-09 -491.72775 0 1638912 -491.72775 -491.72775 -2.25546e-09 1.9745469e-09 4.0833476e-09 -1.2824274e-08 -491.72775 0 Loop time of 24.6399 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.726910966 -491.727752465 -491.727752465 Force two-norm initial, final = 0.533739 1.137e-11 Force max component initial, final = 0.483367 1.01507e-11 Final line search alpha, max atom move = 1 1.01507e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.163 | 22.163 | 22.163 | 0.0 | 89.95 Neigh | 0.55501 | 0.55501 | 0.55501 | 0.0 | 2.25 Comm | 0.50087 | 0.50087 | 0.50087 | 0.0 | 2.03 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.018207 | 0.018207 | 0.018207 | 0.0 | 0.07 Other | | 1.402 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638912 -491.66442 -491.66442 134.96397 -963.37993 755.19291 613.07892 -491.66442 0 1639000 -491.66546 -491.66546 1.2750913 7.8830003 -4.913673 0.85594656 -491.66546 0 1639100 -491.66547 -491.66547 -0.040145535 -0.2119731 0.18595104 -0.094414542 -491.66547 0 1639200 -491.66547 -491.66547 -0.0054387066 -0.078867373 0.038425995 0.024125258 -491.66547 0 1639300 -491.66547 -491.66547 0.0015683495 0.0015915001 0.0015577245 0.0015558241 -491.66547 0 1639400 -491.66547 -491.66547 -1.0145284e-08 -2.3605786e-08 2.7732327e-09 -9.6032977e-09 -491.66547 0 1639500 -491.66547 -491.66547 1.0649765e-08 2.2962684e-08 2.5773429e-08 -1.6786818e-08 -491.66547 0 Loop time of 17.6758 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.664417327 -491.665469753 -491.665469753 Force two-norm initial, final = 1.09618 3.14906e-11 Force max component initial, final = 0.762409 2.03923e-11 Final line search alpha, max atom move = 1 2.03923e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.961 | 15.961 | 15.961 | 0.0 | 90.30 Neigh | 0.4799 | 0.4799 | 0.4799 | 0.0 | 2.72 Comm | 0.46651 | 0.46651 | 0.46651 | 0.0 | 2.64 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.01 Other | | 0.7668 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639500 -491.58837 -491.58837 163.26734 -940.0164 687.33436 742.48406 -491.58837 0 1639600 -491.58975 -491.58975 0.96981161 -21.229481 23.134615 1.0043016 -491.58975 0 1639700 -491.58975 -491.58975 -0.44058227 -1.4021689 -0.35352359 0.43394564 -491.58975 0 1639800 -491.58975 -491.58975 -0.064268348 0.3864831 -0.57684255 -0.0024455935 -491.58975 0 1639900 -491.58975 -491.58975 -6.0393756e-05 -0.00070929887 0.00044243501 8.5682594e-05 -491.58975 0 1640000 -491.58975 -491.58975 -4.2854032e-08 -5.3437536e-08 -2.3038049e-07 1.5525592e-07 -491.58975 0 1640100 -491.58975 -491.58975 3.0411612e-09 -9.3517881e-09 6.2862736e-09 1.2188998e-08 -491.58975 0 1640200 -491.58975 -491.58975 3.5232348e-09 3.6053004e-09 6.2160996e-09 7.4830443e-10 -491.58975 0 1640263 -491.58975 -491.58975 8.4972681e-09 1.3251978e-08 4.4049018e-09 7.834924e-09 -491.58975 0 Loop time of 22.946 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.5883655 -491.589753578 -491.589753578 Force two-norm initial, final = 1.11151 1.28934e-11 Force max component initial, final = 0.743975 1.0493e-11 Final line search alpha, max atom move = 1 1.0493e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.092 | 21.092 | 21.092 | 0.0 | 91.92 Neigh | 0.42387 | 0.42387 | 0.42387 | 0.0 | 1.85 Comm | 0.43395 | 0.43395 | 0.43395 | 0.0 | 1.89 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 0.01 Other | | 0.9943 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640263 -491.51014 -491.51014 172.15351 -853.69203 595.84175 774.3108 -491.51014 0 1640300 -491.51148 -491.51148 30.140044 11.502262 55.687464 23.230407 -491.51148 0 1640400 -491.51156 -491.51156 -8.3976219 -4.8710006 -7.7821421 -12.539723 -491.51156 0 1640500 -491.51156 -491.51156 0.37553281 2.1473342 0.97375356 -1.9944893 -491.51156 0 1640600 -491.51156 -491.51156 -0.22393515 -0.26504474 -0.19097446 -0.21578624 -491.51156 0 1640700 -491.51156 -491.51156 0.031172024 0.055261852 0.01012701 0.028127211 -491.51156 0 1640800 -491.51156 -491.51156 2.1601431e-05 6.4305309e-05 -5.5544566e-05 5.6043549e-05 -491.51156 0 1640900 -491.51156 -491.51156 1.8898201e-06 5.4719771e-07 4.3081094e-06 8.1415315e-07 -491.51156 0 1641000 -491.51156 -491.51156 5.5325477e-08 -1.1545938e-07 -3.0565864e-07 5.8709445e-07 -491.51156 0 1641100 -491.51156 -491.51156 1.6525188e-08 2.8909445e-08 -2.9720983e-09 2.3638219e-08 -491.51156 0 1641136 -491.51156 -491.51156 -5.7225331e-09 -1.3713476e-08 2.6621102e-09 -6.1162339e-09 -491.51156 0 Loop time of 26.3884 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 = -491.510144097 -491.511557308 -491.511557308 Force two-norm initial, final = 1.04786 1.59844e-11 Force max component initial, final = 0.675715 1.0859e-11 Final line search alpha, max atom move = 1 1.0859e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.861 | 23.861 | 23.861 | 0.0 | 90.42 Neigh | 0.55451 | 0.55451 | 0.55451 | 0.0 | 2.10 Comm | 0.56081 | 0.56081 | 0.56081 | 0.0 | 2.13 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.022422 | 0.022422 | 0.022422 | 0.0 | 0.08 Other | | 1.389 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641136 -491.43895 -491.43895 154.56113 -723.90909 483.79172 703.80076 -491.43895 0 1641200 -491.44006 -491.44006 -10.003509 -1.0112233 -12.899803 -16.099501 -491.44006 0 1641300 -491.44009 -491.44009 -0.0013069111 0.10233274 -0.10547626 -0.00077721775 -491.44009 0 1641400 -491.44009 -491.44009 0.0092066989 0.17152404 -0.24389871 0.099994763 -491.44009 0 1641500 -491.44009 -491.44009 0.27150404 0.3444625 0.36088946 0.10916018 -491.44009 0 1641527 -491.44009 -491.44009 -0.009285212 -0.0095058325 -0.0082498044 -0.010099999 -491.44009 0 Loop time of 11.9547 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.438945115 -491.440089194 -491.440089194 Force two-norm initial, final = 0.906393 1.45268e-05 Force max component initial, final = 0.573045 7.99444e-06 Final line search alpha, max atom move = 1 7.99444e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.674 | 10.674 | 10.674 | 0.0 | 89.29 Neigh | 0.3528 | 0.3528 | 0.3528 | 0.0 | 2.95 Comm | 0.25483 | 0.25483 | 0.25483 | 0.0 | 2.13 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.01 Other | | 0.6715 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641527 -491.38174 -491.38174 123.68725 -555.98095 359.07343 567.96928 -491.38174 0 1641600 -491.38247 -491.38247 1.1742121 10.7892 11.695546 -18.962109 -491.38247 0 1641700 -491.38248 -491.38248 1.1691447 2.2971023 2.6645038 -1.4541721 -491.38248 0 1641800 -491.38248 -491.38248 0.2459655 0.33095689 -0.13552373 0.54246334 -491.38248 0 1641900 -491.38248 -491.38248 0.076673003 0.074748189 0.1034277 0.051843119 -491.38248 0 1642000 -491.38248 -491.38248 -0.00066908597 -0.0049472442 -0.0015217852 0.0044617714 -491.38248 0 1642100 -491.38248 -491.38248 -0.0011284183 0.0028112273 0.011397102 -0.017593584 -491.38248 0 1642200 -491.38248 -491.38248 2.0431986e-05 -4.9018757e-05 -7.7367651e-06 0.00011805148 -491.38248 0 1642300 -491.38248 -491.38248 3.0985025e-07 5.5144236e-07 3.2510725e-07 5.3001132e-08 -491.38248 0 1642400 -491.38248 -491.38248 -3.2154762e-09 -4.6355257e-09 -6.1791895e-09 1.1682867e-09 -491.38248 0 1642440 -491.38248 -491.38248 -5.1817589e-10 7.1621989e-09 -6.7018031e-09 -2.0149234e-09 -491.38248 0 Loop time of 27.0801 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.381744676 -491.382479164 -491.382479164 Force two-norm initial, final = 0.707219 8.72091e-12 Force max component initial, final = 0.449644 5.67159e-12 Final line search alpha, max atom move = 1 5.67159e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.932 | 24.932 | 24.932 | 0.0 | 92.07 Neigh | 0.28116 | 0.28116 | 0.28116 | 0.0 | 1.04 Comm | 0.46662 | 0.46662 | 0.46662 | 0.0 | 1.72 Output | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.00 Modify | 0.0020752 | 0.0020752 | 0.0020752 | 0.0 | 0.01 Other | | 1.398 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 1642440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642440 -491.34342 -491.34342 82.249467 -359.88157 228.825 377.80496 -491.34342 0 1642500 -491.34375 -491.34375 -3.9620809 -6.2664503 -5.9990403 0.37924783 -491.34375 0 1642600 -491.34375 -491.34375 1.0400946 0.97952931 0.43945023 1.7013044 -491.34375 0 1642700 -491.34375 -491.34375 0.79310399 -1.2318632 3.1268421 0.48433302 -491.34375 0 1642800 -491.34375 -491.34375 0.27263862 0.73041135 0.037600348 0.049904165 -491.34375 0 1642900 -491.34375 -491.34375 0.0077336973 0.024599991 0.0025247839 -0.0039236832 -491.34375 0 1643000 -491.34375 -491.34375 0.00053173783 0.00010349211 0.00044721152 0.0010445099 -491.34375 0 1643100 -491.34375 -491.34375 1.3921906e-05 8.494217e-06 2.4613181e-05 8.6583212e-06 -491.34375 0 1643190 -491.34375 -491.34375 -1.6023668e-08 7.7910586e-08 -1.1853893e-07 -7.4426578e-09 -491.34375 0 Loop time of 22.2566 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 = -491.34342213 -491.343752394 -491.343752394 Force two-norm initial, final = 0.462751 1.77293e-10 Force max component initial, final = 0.299118 9.38479e-11 Final line search alpha, max atom move = 1 9.38479e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.401 | 20.401 | 20.401 | 0.0 | 91.66 Neigh | 0.20094 | 0.20094 | 0.20094 | 0.0 | 0.90 Comm | 0.46897 | 0.46897 | 0.46897 | 0.0 | 2.11 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.018009 | 0.018009 | 0.018009 | 0.0 | 0.08 Other | | 1.167 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 1643190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643190 -491.32692 -491.32692 38.089814 -153.54471 98.576563 169.23759 -491.32692 0 1643200 -491.32697 -491.32697 3.1317547 11.534436 -4.2593625 2.1201907 -491.32697 0 1643300 -491.32699 -491.32699 -0.36108857 1.5076005 -3.0882283 0.49736216 -491.32699 0 1643400 -491.32699 -491.32699 -0.54144482 1.1218327 -0.55171418 -2.194453 -491.32699 0 1643500 -491.32699 -491.32699 -0.32289576 -0.58062401 -0.16331887 -0.2247444 -491.32699 0 1643573 -491.32699 -491.32699 -0.081389231 -0.10906138 -0.069324529 -0.065781782 -491.32699 0 Loop time of 11.3908 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 = -491.326916573 -491.326985859 -491.326985859 Force two-norm initial, final = 0.202599 0.000145801 Force max component initial, final = 0.133996 8.63574e-05 Final line search alpha, max atom move = 1 8.63574e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.521 | 10.521 | 10.521 | 0.0 | 92.37 Neigh | 0.1368 | 0.1368 | 0.1368 | 0.0 | 1.20 Comm | 0.19319 | 0.19319 | 0.19319 | 0.0 | 1.70 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.01 Other | | 0.5383 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643573 -491.33344 -491.33344 -15.633597 60.919853 -40.863935 -66.956708 -491.33344 0 1643600 -491.33346 -491.33346 -10.267107 -6.660814 -12.856758 -11.28375 -491.33346 0 1643700 -491.33346 -491.33346 -3.5122737 -2.4164578 -5.5781059 -2.5422573 -491.33346 0 1643800 -491.33346 -491.33346 -1.5008584 -2.8827927 -1.5751652 -0.044617317 -491.33346 0 1643900 -491.33346 -491.33346 -1.1726979 -1.1268393 -0.65603174 -1.7352228 -491.33346 0 1644000 -491.33346 -491.33346 -0.00094523315 -0.0066302928 -0.0092325703 0.013027164 -491.33346 0 1644100 -491.33346 -491.33346 7.2102469e-05 5.8483186e-05 7.9339787e-05 7.8484434e-05 -491.33346 0 1644200 -491.33346 -491.33346 3.6506666e-08 8.4990332e-08 -1.5194702e-07 1.7647669e-07 -491.33346 0 1644295 -491.33346 -491.33346 -1.0774124e-08 -2.0783559e-08 -3.7376114e-09 -7.8012029e-09 -491.33346 0 Loop time of 21.3554 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 = energy tolerance Energy initial, next-to-last, final = -491.333444928 -491.333462597 -491.333462597 Force two-norm initial, final = 0.08229 2.12179e-11 Force max component initial, final = 0.0530152 1.64556e-11 Final line search alpha, max atom move = 1 1.64556e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.885 | 19.885 | 19.885 | 0.0 | 93.12 Neigh | 0.092535 | 0.092535 | 0.092535 | 0.0 | 0.43 Comm | 0.53451 | 0.53451 | 0.53451 | 0.0 | 2.50 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.01 Other | | 0.841 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644295 -491.36249 -491.36249 -59.804823 270.59673 -169.06205 -280.94914 -491.36249 0 1644300 -491.36262 -491.36262 -69.200385 -40.633569 -129.00331 -37.964272 -491.36262 0 1644400 -491.36268 -491.36268 -4.2973557 3.4998211 -5.4192089 -10.972679 -491.36268 0 1644500 -491.36268 -491.36268 -1.0251772 -1.3199029 2.1746199 -3.9302487 -491.36268 0 1644600 -491.36268 -491.36268 -0.10121192 -0.22767554 -0.095042481 0.019082257 -491.36268 0 1644700 -491.36268 -491.36268 0.00051850162 0.0013179072 0.001689456 -0.0014518583 -491.36268 0 1644800 -491.36268 -491.36268 0.00024492438 0.00066027939 0.00049691756 -0.0004224238 -491.36268 0 1644900 -491.36268 -491.36268 -8.09469e-07 -7.2338395e-08 -3.7964504e-06 1.4403818e-06 -491.36268 0 1645000 -491.36268 -491.36268 4.3644804e-10 -1.9297589e-09 8.3712805e-09 -5.1321775e-09 -491.36268 0 1645100 -491.36268 -491.36268 -1.9179812e-08 -2.7181077e-08 -1.0284845e-08 -2.0073513e-08 -491.36268 0 1645200 -491.36268 -491.36268 5.8534752e-09 1.7887929e-08 -8.1189937e-09 7.7914906e-09 -491.36268 0 1645203 -491.36268 -491.36268 1.3921328e-09 2.0928038e-09 -1.1954253e-09 3.2790199e-09 -491.36268 0 Loop time of 27.0503 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.362492717 -491.362683071 -491.362683071 Force two-norm initial, final = 0.345513 4.62888e-12 Force max component initial, final = 0.222449 2.59634e-12 Final line search alpha, max atom move = 1 2.59634e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.851 | 24.851 | 24.851 | 0.0 | 91.87 Neigh | 0.30768 | 0.30768 | 0.30768 | 0.0 | 1.14 Comm | 0.5362 | 0.5362 | 0.5362 | 0.0 | 1.98 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.0021002 | 0.0021002 | 0.0021002 | 0.0 | 0.01 Other | | 1.353 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1645203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645203 -491.41184 -491.41184 -98.150193 472.03787 -294.91881 -471.56964 -491.41184 0 1645300 -491.41237 -491.41237 -1.2344977 2.2072444 -2.9926 -2.9181376 -491.41237 0 1645400 -491.41237 -491.41237 0.27415541 0.06481393 0.32528854 0.43236376 -491.41237 0 1645500 -491.41237 -491.41237 0.235874 0.022976237 0.34930924 0.33533653 -491.41237 0 1645600 -491.41237 -491.41237 0.0070130664 0.011909939 0.0029064576 0.0062228032 -491.41237 0 1645700 -491.41237 -491.41237 -7.2830634e-07 6.1153695e-06 7.3153348e-05 -8.1453636e-05 -491.41237 0 1645800 -491.41237 -491.41237 7.153121e-08 8.6209544e-08 8.9141698e-08 3.9242387e-08 -491.41237 0 1645900 -491.41237 -491.41237 1.1209742e-08 1.0029168e-08 8.7453479e-09 1.4854709e-08 -491.41237 0 1646000 -491.41237 -491.41237 -2.1171518e-09 -1.4430091e-09 -2.6785753e-09 -2.229871e-09 -491.41237 0 1646001 -491.41237 -491.41237 -1.3456425e-09 -7.2329007e-09 4.2563902e-10 2.7703341e-09 -491.41237 0 Loop time of 23.8716 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 = -491.41183523 -491.412366875 -491.412366875 Force two-norm initial, final = 0.591925 6.85031e-12 Force max component initial, final = 0.373735 5.72536e-12 Final line search alpha, max atom move = 1 5.72536e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.798 | 21.798 | 21.798 | 0.0 | 91.31 Neigh | 0.3994 | 0.3994 | 0.3994 | 0.0 | 1.67 Comm | 0.60224 | 0.60224 | 0.60224 | 0.0 | 2.52 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 0.01 Other | | 1.069 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 1646001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646001 -491.47745 -491.47745 -138.18513 640.30876 -418.02482 -636.83934 -491.47745 0 1646100 -491.4784 -491.4784 2.78114 7.8260329 -16.635192 17.15258 -491.4784 0 1646200 -491.4784 -491.4784 -1.5998662 1.9085288 -0.43281849 -6.2753087 -491.4784 0 1646300 -491.4784 -491.4784 -0.075435818 -0.12521181 0.0045403884 -0.10563603 -491.4784 0 1646400 -491.4784 -491.4784 8.4008977e-05 0.00010640106 -5.6210514e-05 0.00020183638 -491.4784 0 1646500 -491.4784 -491.4784 5.0112813e-08 4.6281368e-08 6.502107e-08 3.9036e-08 -491.4784 0 1646600 -491.4784 -491.4784 -2.4089258e-08 -4.7813397e-08 -1.9848117e-08 -4.6062607e-09 -491.4784 0 1646610 -491.4784 -491.4784 -1.5086953e-08 -1.995334e-08 1.9920059e-09 -2.7299525e-08 -491.4784 0 Loop time of 18.4189 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 = -491.477448465 -491.478400455 -491.478400455 Force two-norm initial, final = 0.806181 2.98769e-11 Force max component initial, final = 0.506933 2.16148e-11 Final line search alpha, max atom move = 1 2.16148e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.719 | 16.719 | 16.719 | 0.0 | 90.77 Neigh | 0.50816 | 0.50816 | 0.50816 | 0.0 | 2.76 Comm | 0.29914 | 0.29914 | 0.29914 | 0.0 | 1.62 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.12 Other | | 0.8706 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646610 -491.55326 -491.55326 -155.36492 785.57835 -527.93618 -723.73693 -491.55326 0 1646700 -491.55453 -491.55453 -2.9177467 5.0669369 -0.93217483 -12.888002 -491.55453 0 1646800 -491.55454 -491.55454 0.3581887 0.91353757 -0.91108298 1.0721115 -491.55454 0 1646900 -491.55454 -491.55454 -0.58150652 -0.33458007 -0.78445446 -0.62548504 -491.55454 0 1647000 -491.55454 -491.55454 -0.0020347919 0.0016147796 -0.002555346 -0.0051638093 -491.55454 0 1647100 -491.55454 -491.55454 -0.00087627079 -0.00069732484 -0.0012643651 -0.00066712245 -491.55454 0 1647200 -491.55454 -491.55454 -3.0335135e-07 1.3041787e-06 -2.7814344e-06 5.6720173e-07 -491.55454 0 1647235 -491.55454 -491.55454 4.6479427e-08 2.7793944e-08 1.5300551e-07 -4.1361175e-08 -491.55454 0 Loop time of 19.1711 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.553257383 -491.55453893 -491.55453893 Force two-norm initial, final = 0.963398 4.16042e-10 Force max component initial, final = 0.621891 1.21137e-10 Final line search alpha, max atom move = 1 1.21137e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.05 | 17.05 | 17.05 | 0.0 | 88.94 Neigh | 0.75233 | 0.75233 | 0.75233 | 0.0 | 3.92 Comm | 0.41405 | 0.41405 | 0.41405 | 0.0 | 2.16 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 0.01 Other | | 0.9527 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647235 -491.63109 -491.63109 -161.67562 886.69288 -629.12241 -742.59733 -491.63109 0 1647300 -491.63246 -491.63246 -11.616583 -8.66372 10.759825 -36.945853 -491.63246 0 1647400 -491.63249 -491.63249 -1.2846115 -1.9154406 -3.9893417 2.0509477 -491.63249 0 1647500 -491.63249 -491.63249 0.12252308 0.29947644 0.30626552 -0.23817273 -491.63249 0 1647600 -491.63249 -491.63249 0.019305935 0.0076765995 0.036063876 0.014177329 -491.63249 0 1647700 -491.63249 -491.63249 -0.0036324273 -0.004277096 -0.0059740972 -0.00064608872 -491.63249 0 1647800 -491.63249 -491.63249 -7.6912746e-05 -0.00026622092 -0.00036354249 0.00039902516 -491.63249 0 1647900 -491.63249 -491.63249 -5.1684713e-06 -6.8824341e-06 -1.06657e-05 2.0427203e-06 -491.63249 0 1648000 -491.63249 -491.63249 -3.2805208e-07 2.6278839e-08 -7.4679378e-07 -2.6364132e-07 -491.63249 0 1648030 -491.63249 -491.63249 3.0980611e-08 -1.5982748e-08 1.2787441e-07 -1.8949828e-08 -491.63249 0 Loop time of 24.0146 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 = -491.631091658 -491.632488064 -491.632488064 Force two-norm initial, final = 1.06131 1.07445e-10 Force max component initial, final = 0.701873 1.01236e-10 Final line search alpha, max atom move = 1 1.01236e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.927 | 21.927 | 21.927 | 0.0 | 91.31 Neigh | 0.70912 | 0.70912 | 0.70912 | 0.0 | 2.95 Comm | 0.40127 | 0.40127 | 0.40127 | 0.0 | 1.67 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0018699 | 0.0018699 | 0.0018699 | 0.0 | 0.01 Other | | 0.9749 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648030 -491.70072 -491.70072 -143.8092 936.3484 -709.42092 -658.35509 -491.70072 0 1648100 -491.7019 -491.7019 0.97470545 9.1704406 23.322732 -29.569057 -491.7019 0 1648200 -491.70192 -491.70192 1.06863 2.4718657 4.0178909 -3.2838667 -491.70192 0 1648300 -491.70192 -491.70192 0.66205334 0.46653577 0.92948301 0.59014123 -491.70192 0 1648400 -491.70192 -491.70192 -0.0091079076 -0.050941394 0.029504014 -0.0058863434 -491.70192 0 1648478 -491.70192 -491.70192 -1.4722521e-05 0.00042793749 -0.00042518291 -4.6922147e-05 -491.70192 0 Loop time of 13.7344 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.700723376 -491.7019206 -491.7019206 Force two-norm initial, final = 1.08083 4.97146e-07 Force max component initial, final = 0.741109 3.38551e-07 Final line search alpha, max atom move = 1 3.38551e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.347 | 12.347 | 12.347 | 0.0 | 89.90 Neigh | 0.53499 | 0.53499 | 0.53499 | 0.0 | 3.90 Comm | 0.24973 | 0.24973 | 0.24973 | 0.0 | 1.82 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.01 Other | | 0.6012 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 1648478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648478 -491.75055 -491.75055 -101.34421 928.75395 -764.13771 -468.64887 -491.75055 0 1648500 -491.75123 -491.75123 8.9764924 9.3582991 10.414542 7.1566359 -491.75123 0 1648600 -491.75129 -491.75129 -2.2923202 -5.0944318 -8.3915196 6.6089907 -491.75129 0 1648700 -491.7513 -491.7513 4.9477561 6.6204385 3.3753273 4.8475025 -491.7513 0 1648800 -491.7513 -491.7513 0.30659262 0.30616277 0.76266452 -0.14904942 -491.7513 0 1648900 -491.7513 -491.7513 -0.0025527537 -0.0038735374 -0.0019505756 -0.001834148 -491.7513 0 1648956 -491.7513 -491.7513 -7.1445218e-05 -6.6339523e-05 -0.00010350575 -4.4490383e-05 -491.7513 0 Loop time of 14.5168 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.750551387 -491.751298073 -491.751298073 Force two-norm initial, final = 1.0297 2.07441e-07 Force max component initial, final = 0.735037 8.19378e-08 Final line search alpha, max atom move = 1 8.19378e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.342 | 13.342 | 13.342 | 0.0 | 91.91 Neigh | 0.34201 | 0.34201 | 0.34201 | 0.0 | 2.36 Comm | 0.25888 | 0.25888 | 0.25888 | 0.0 | 1.78 Output | 0.016538 | 0.016538 | 0.016538 | 0.0 | 0.11 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.01 Other | | 0.5558 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648956 -491.76868 -491.76868 -37.12679 847.37188 -787.73916 -171.01309 -491.76868 0 1649000 -491.76899 -491.76899 4.7258802 8.2714377 4.8106115 1.0955913 -491.76899 0 1649100 -491.76899 -491.76899 -1.990969 -1.1764213 -4.1639596 -0.63252623 -491.76899 0 1649200 -491.76899 -491.76899 -0.053302999 -0.060555414 0.10958424 -0.20893783 -491.76899 0 1649300 -491.76899 -491.76899 0.029022954 0.035632823 -0.0024000821 0.053836121 -491.76899 0 1649400 -491.76899 -491.76899 -1.4429173e-06 -4.9332132e-06 -2.8597705e-06 3.4642317e-06 -491.76899 0 1649500 -491.76899 -491.76899 1.6924436e-08 3.9611452e-08 -1.4720606e-08 2.5882462e-08 -491.76899 0 1649527 -491.76899 -491.76899 -1.2844022e-08 8.9991056e-09 -1.8008102e-08 -2.9523069e-08 -491.76899 0 Loop time of 17.0894 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.768681108 -491.768992614 -491.768992614 Force two-norm initial, final = 0.927114 2.86568e-11 Force max component initial, final = 0.670591 2.33645e-11 Final line search alpha, max atom move = 1 2.33645e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.821 | 15.821 | 15.821 | 0.0 | 92.58 Neigh | 0.22596 | 0.22596 | 0.22596 | 0.0 | 1.32 Comm | 0.27467 | 0.27467 | 0.27467 | 0.0 | 1.61 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.01 Other | | 0.7656 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1649527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649527 -491.74503 -491.74503 53.571581 706.9055 -776.94816 230.75741 -491.74503 0 1649600 -491.74535 -491.74535 2.3625472 5.4949836 15.195227 -13.602569 -491.74535 0 1649700 -491.74536 -491.74536 1.669773 4.7861757 2.7198354 -2.496692 -491.74536 0 1649800 -491.74536 -491.74536 0.78934156 -0.42567478 1.0418799 1.7518196 -491.74536 0 1649900 -491.74536 -491.74536 -0.071843694 -0.0096342986 -0.38230767 0.17641089 -491.74536 0 1650000 -491.74536 -491.74536 -0.039943451 -0.061458993 -0.084855393 0.026484032 -491.74536 0 1650100 -491.74536 -491.74536 0.0030195191 0.0030541296 -0.0016103565 0.0076147842 -491.74536 0 1650200 -491.74536 -491.74536 0.0002507067 0.00010559046 0.00082412674 -0.00017759711 -491.74536 0 1650300 -491.74536 -491.74536 3.8780121e-07 1.2836483e-06 -1.5220625e-06 1.4018178e-06 -491.74536 0 1650349 -491.74536 -491.74536 -1.3297862e-07 -1.7574196e-07 -3.8331575e-08 -1.8486234e-07 -491.74536 0 Loop time of 24.6316 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.74503239 -491.745357947 -491.745357947 Force two-norm initial, final = 0.853998 2.0509e-10 Force max component initial, final = 0.614846 1.46288e-10 Final line search alpha, max atom move = 1 1.46288e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.496 | 22.496 | 22.496 | 0.0 | 91.33 Neigh | 0.33037 | 0.33037 | 0.33037 | 0.0 | 1.34 Comm | 0.53915 | 0.53915 | 0.53915 | 0.0 | 2.19 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.018276 | 0.018276 | 0.018276 | 0.0 | 0.07 Other | | 1.247 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1650349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650349 -491.67348 -491.67348 149.27407 502.07244 -740.1261 685.87585 -491.67348 0 1650400 -491.67464 -491.67464 -28.227739 -13.047367 -33.492162 -38.143689 -491.67464 0 1650500 -491.67467 -491.67467 -2.9789735 -0.079195894 -8.1373735 -0.72035098 -491.67467 0 1650600 -491.67467 -491.67467 1.1215812 -0.25015141 4.7342034 -1.1193085 -491.67467 0 1650700 -491.67467 -491.67467 0.33164056 0.27827701 0.1336919 0.58295277 -491.67467 0 1650737 -491.67467 -491.67467 -0.13195598 -0.11022421 -0.088876368 -0.19676736 -491.67467 0 Loop time of 12.1426 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 = energy tolerance Energy initial, next-to-last, final = -491.673482108 -491.674673542 -491.674673542 Force two-norm initial, final = 0.912233 0.000248539 Force max component initial, final = 0.585723 0.000155703 Final line search alpha, max atom move = 1 0.000155703 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.675 | 10.675 | 10.675 | 0.0 | 87.91 Neigh | 0.65261 | 0.65261 | 0.65261 | 0.0 | 5.37 Comm | 0.32291 | 0.32291 | 0.32291 | 0.0 | 2.66 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.021333 | 0.021333 | 0.021333 | 0.0 | 0.18 Other | | 0.4708 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650737 -491.55365 -491.55365 253.25274 258.16634 -668.67738 1170.2693 -491.55365 0 1650800 -491.55663 -491.55663 -28.609787 30.89368 -100.5985 -16.124542 -491.55663 0 1650900 -491.55668 -491.55668 -0.23905898 -6.6488876 10.435683 -4.5039719 -491.55668 0 1651000 -491.55668 -491.55668 0.28124406 1.7407718 -2.8784283 1.9813887 -491.55668 0 1651100 -491.55668 -491.55668 -1.0482919 -0.78744766 -0.70838944 -1.6490385 -491.55668 0 1651200 -491.55668 -491.55668 -0.0097913 -0.037491132 -0.037127032 0.045244264 -491.55668 0 1651300 -491.55668 -491.55668 -0.013083335 -0.021565733 -0.018866814 0.0011825405 -491.55668 0 1651400 -491.55668 -491.55668 -0.00039766818 0.00080081967 -0.0011373103 -0.00085651389 -491.55668 0 1651500 -491.55668 -491.55668 8.7146568e-08 -4.0907444e-07 1.2197077e-06 -5.491936e-07 -491.55668 0 1651600 -491.55668 -491.55668 -7.7333366e-09 2.1687722e-08 -6.8063893e-08 2.3176162e-08 -491.55668 0 1651649 -491.55668 -491.55668 -4.7899558e-09 -1.9780769e-08 -6.3281625e-09 1.1739064e-08 -491.55668 0 Loop time of 27.3766 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.553651255 -491.556683726 -491.556683726 Force two-norm initial, final = 1.13233 2.02505e-11 Force max component initial, final = 0.926207 1.56566e-11 Final line search alpha, max atom move = 1 1.56566e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.035 | 25.035 | 25.035 | 0.0 | 91.45 Neigh | 0.56535 | 0.56535 | 0.56535 | 0.0 | 2.07 Comm | 0.44089 | 0.44089 | 0.44089 | 0.0 | 1.61 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.018492 | 0.018492 | 0.018492 | 0.0 | 0.07 Other | | 1.317 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651649 -491.39128 -491.39128 341.42562 -1.5484626 -583.1187 1608.944 -491.39128 0 1651700 -491.3966 -491.3966 10.937552 2.793354 10.995853 19.023451 -491.3966 0 1651800 -491.39675 -491.39675 -2.2720484 -1.3406528 -2.7909199 -2.6845724 -491.39675 0 1651900 -491.39675 -491.39675 0.75898075 2.5733549 0.21461744 -0.51103006 -491.39675 0 1652000 -491.39675 -491.39675 0.66836881 0.7038206 0.64644332 0.65484251 -491.39675 0 1652100 -491.39675 -491.39675 -0.034920366 0.051645812 -0.022619293 -0.13378762 -491.39675 0 1652200 -491.39675 -491.39675 -0.0049905732 -0.0083347284 -0.017522803 0.010885812 -491.39675 0 1652300 -491.39675 -491.39675 4.8749137e-05 -1.5255021e-05 -2.5915618e-05 0.00018741805 -491.39675 0 1652400 -491.39675 -491.39675 -1.0292998e-07 3.3153695e-06 -4.9028161e-06 1.2786567e-06 -491.39675 0 1652473 -491.39675 -491.39675 8.196401e-09 1.7324254e-08 2.9642009e-09 4.3007481e-09 -491.39675 0 Loop time of 24.9461 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 = -491.391275151 -491.396753951 -491.396753951 Force two-norm initial, final = 1.42371 1.54713e-11 Force max component initial, final = 1.27357 1.37165e-11 Final line search alpha, max atom move = 1 1.37165e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.88 | 22.88 | 22.88 | 0.0 | 91.72 Neigh | 0.57483 | 0.57483 | 0.57483 | 0.0 | 2.30 Comm | 0.50245 | 0.50245 | 0.50245 | 0.0 | 2.01 Output | 0.016654 | 0.016654 | 0.016654 | 0.0 | 0.07 Modify | 0.018286 | 0.018286 | 0.018286 | 0.0 | 0.07 Other | | 0.9539 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652473 -491.19663 -491.19663 417.46401 -237.19599 -490.21989 1979.8079 -491.19663 0 1652500 -491.20396 -491.20396 53.097227 45.191204 29.095839 85.004637 -491.20396 0 1652600 -491.20456 -491.20456 8.5133072 8.7812703 9.4635303 7.2951212 -491.20456 0 1652700 -491.20458 -491.20458 -0.045963506 -0.14033131 -0.023763508 0.026204298 -491.20458 0 1652800 -491.20458 -491.20458 -0.28365529 -1.191753 -0.47421613 0.81500327 -491.20458 0 1652900 -491.20458 -491.20458 0.60625552 0.9987682 0.83625339 -0.016255025 -491.20458 0 1653000 -491.20458 -491.20458 -0.012936233 -0.027631346 0.024427642 -0.035604993 -491.20458 0 1653084 -491.20458 -491.20458 0.003415742 0.00029519797 0.0071843616 0.0027676666 -491.20458 0 Loop time of 18.9747 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 = -491.196634317 -491.204577248 -491.204577248 Force two-norm initial, final = 1.71067 9.90571e-06 Force max component initial, final = 1.56744 5.68989e-06 Final line search alpha, max atom move = 1 5.68989e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.815 | 16.815 | 16.815 | 0.0 | 88.62 Neigh | 0.9069 | 0.9069 | 0.9069 | 0.0 | 4.78 Comm | 0.41816 | 0.41816 | 0.41816 | 0.0 | 2.20 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.01 Other | | 0.8332 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653084 -490.98237 -490.98237 463.79596 -440.92828 -399.44637 2231.7625 -490.98237 0 1653100 -490.99065 -490.99065 190.80271 75.184248 193.90501 303.31886 -490.99065 0 1653200 -490.9921 -490.9921 -11.083151 -3.4623423 -21.375054 -8.4120579 -490.9921 0 1653300 -490.99212 -490.99212 2.0660227 2.4189638 0.30943203 3.4696723 -490.99212 0 1653400 -490.99212 -490.99212 0.048292996 -1.0495891 1.1326967 0.061771435 -490.99212 0 1653500 -490.99212 -490.99212 -0.12598795 -0.013773356 -0.23160784 -0.13258265 -490.99212 0 1653600 -490.99212 -490.99212 0.00012338542 -0.00065277693 0.0013637266 -0.00034079344 -490.99212 0 1653700 -490.99212 -490.99212 -0.00064706384 -0.00033130051 -0.00073487528 -0.00087501575 -490.99212 0 1653800 -490.99212 -490.99212 2.7121266e-05 3.4019392e-05 3.3228323e-05 1.4116084e-05 -490.99212 0 1653900 -490.99212 -490.99212 -1.2805342e-08 1.0160205e-08 -1.6909735e-08 -3.1666497e-08 -490.99212 0 1653977 -490.99212 -490.99212 1.0120981e-08 1.7424089e-08 -3.3857073e-09 1.6324561e-08 -490.99212 0 Loop time of 27.5231 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 = -490.98237429 -490.992122877 -490.992122877 Force two-norm initial, final = 1.92332 2.17753e-11 Force max component initial, final = 1.76735 1.38051e-11 Final line search alpha, max atom move = 1 1.38051e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.585 | 24.585 | 24.585 | 0.0 | 89.32 Neigh | 0.97257 | 0.97257 | 0.97257 | 0.0 | 3.53 Comm | 0.58934 | 0.58934 | 0.58934 | 0.0 | 2.14 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.01 Other | | 1.374 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653977 -490.761 -490.761 490.91657 -582.23349 -309.69301 2364.6762 -490.761 0 1654000 -490.77062 -490.77062 131.33559 275.93292 75.829489 42.244346 -490.77062 0 1654100 -490.77148 -490.77148 -26.607682 5.8607539 -102.6648 16.980998 -490.77148 0 1654200 -490.77154 -490.77154 -2.7940592 -16.42404 1.8784716 6.1633903 -490.77154 0 1654300 -490.77155 -490.77155 -4.2097678 -3.4505019 -4.8926695 -4.2861319 -490.77155 0 1654400 -490.77155 -490.77155 -1.579344 -3.289512 -1.1102332 -0.33828677 -490.77155 0 1654500 -490.77155 -490.77155 -0.010862298 -0.20807443 0.36389436 -0.18840683 -490.77155 0 1654600 -490.77155 -490.77155 0.10858672 -0.083163571 0.16045913 0.24846461 -490.77155 0 1654700 -490.77155 -490.77155 -0.001613361 -0.00023994992 0.0081791426 -0.012779276 -490.77155 0 1654800 -490.77155 -490.77155 7.4567627e-06 0.0001008274 -4.5252162e-05 -3.320495e-05 -490.77155 0 1654887 -490.77155 -490.77155 -1.044086e-07 3.9485467e-08 -1.2981454e-06 9.4543415e-07 -490.77155 0 Loop time of 28.3015 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 = -490.760996695 -490.771548469 -490.771548469 Force two-norm initial, final = 2.0419 1.29333e-09 Force max component initial, final = 1.87314 1.02861e-09 Final line search alpha, max atom move = 1 1.02861e-09 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.007 | 25.007 | 25.007 | 0.0 | 88.36 Neigh | 1.3409 | 1.3409 | 1.3409 | 0.0 | 4.74 Comm | 0.64459 | 0.64459 | 0.64459 | 0.0 | 2.28 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.018435 | 0.018435 | 0.018435 | 0.0 | 0.07 Other | | 1.29 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654887 -490.54346 -490.54346 488.27199 -669.38349 -239.19218 2373.3916 -490.54346 0 1654900 -490.55201 -490.55201 249.25387 208.85055 32.6736 506.23745 -490.55201 0 1655000 -490.55375 -490.55375 6.1817114 20.338476 -2.371621 0.57827923 -490.55375 0 1655100 -490.55378 -490.55378 -0.44849463 2.9013191 -1.6547145 -2.5920885 -490.55378 0 1655200 -490.55378 -490.55378 2.0631031 5.293357 2.0401898 -1.1442375 -490.55378 0 1655300 -490.55378 -490.55378 0.11881529 0.18694445 0.073782859 0.09571858 -490.55378 0 1655400 -490.55378 -490.55378 -0.0026896864 -0.00030071598 -0.0023760735 -0.0053922696 -490.55378 0 1655500 -490.55378 -490.55378 -3.0931943e-05 -0.00018616042 -0.00010940656 0.00020277116 -490.55378 0 1655600 -490.55378 -490.55378 -1.309969e-07 -1.6346904e-05 -1.8012781e-05 3.3966694e-05 -490.55378 0 1655626 -490.55378 -490.55378 -1.497847e-07 -1.0326257e-05 -7.7492026e-07 1.0651823e-05 -490.55378 0 Loop time of 22.8384 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.543463851 -490.553781828 -490.553781828 Force two-norm initial, final = 2.05827 2.67065e-08 Force max component initial, final = 1.88063 8.43861e-09 Final line search alpha, max atom move = 1 8.43861e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.333 | 20.333 | 20.333 | 0.0 | 89.03 Neigh | 1.0449 | 1.0449 | 1.0449 | 0.0 | 4.57 Comm | 0.36497 | 0.36497 | 0.36497 | 0.0 | 1.60 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.018104 | 0.018104 | 0.018104 | 0.0 | 0.08 Other | | 1.077 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655626 -490.33862 -490.33862 467.59459 -699.24756 -179.49119 2281.5225 -490.33862 0 1655700 -490.34776 -490.34776 -56.695372 -63.477972 -194.85313 88.244986 -490.34776 0 1655800 -490.34788 -490.34788 -1.0389668 -2.9205569 -4.0732512 3.8769078 -490.34788 0 1655900 -490.34789 -490.34789 1.3794332 0.85941929 2.6165683 0.66231194 -490.34789 0 1656000 -490.34789 -490.34789 0.24686794 0.32637282 0.3526235 0.061607495 -490.34789 0 1656100 -490.34789 -490.34789 0.022020879 0.055904631 -0.12558286 0.13574087 -490.34789 0 1656200 -490.34789 -490.34789 0.00080886681 0.0012655052 0.0087842179 -0.0076231227 -490.34789 0 1656300 -490.34789 -490.34789 0.00011277949 0.00027209583 -8.6654642e-06 7.4908099e-05 -490.34789 0 1656400 -490.34789 -490.34789 1.3975273e-06 1.0765202e-07 2.5246914e-06 1.5602384e-06 -490.34789 0 1656485 -490.34789 -490.34789 -1.9623256e-09 -8.2160381e-09 2.9414248e-09 -6.1236354e-10 -490.34789 0 Loop time of 26.1195 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 = -490.338619568 -490.34788599 -490.34788599 Force two-norm initial, final = 1.98557 8.64015e-12 Force max component initial, final = 1.80841 6.51589e-12 Final line search alpha, max atom move = 1 6.51589e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.656 | 23.656 | 23.656 | 0.0 | 90.57 Neigh | 0.77192 | 0.77192 | 0.77192 | 0.0 | 2.96 Comm | 0.39046 | 0.39046 | 0.39046 | 0.0 | 1.49 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00 Modify | 0.001976 | 0.001976 | 0.001976 | 0.0 | 0.01 Other | | 1.299 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71126 ave 71126 max 71126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71126 Ave neighs/atom = 613.155 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656485 -490.1532 -490.1532 425.34089 -687.14646 -133.65283 2096.822 -490.1532 0 1656500 -490.15962 -490.15962 -5.8197141 -35.942608 67.280943 -48.797477 -490.15962 0 1656600 -490.16085 -490.16085 -31.092958 1.166707 -57.575347 -36.870234 -490.16085 0 1656700 -490.16087 -490.16087 -2.1302609 -1.3908725 -2.0995236 -2.9003867 -490.16087 0 1656800 -490.16087 -490.16087 0.10201757 0.32545715 0.092973347 -0.11237778 -490.16087 0 1656900 -490.16087 -490.16087 -0.10665169 -0.20597429 -0.010087046 -0.10389374 -490.16087 0 1657000 -490.16087 -490.16087 0.0019333456 0.0012666759 0.0022783342 0.0022550267 -490.16087 0 1657100 -490.16087 -490.16087 -1.393376e-05 -9.9517594e-06 -1.9754884e-05 -1.2094636e-05 -490.16087 0 1657164 -490.16087 -490.16087 1.2016846e-06 4.0274516e-07 1.3855936e-06 1.8167149e-06 -490.16087 0 Loop time of 20.8561 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 = -490.15320489 -490.160872045 -490.160872045 Force two-norm initial, final = 1.83233 3.89998e-09 Force max component initial, final = 1.66254 1.44024e-09 Final line search alpha, max atom move = 1 1.44024e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.771 | 18.771 | 18.771 | 0.0 | 90.00 Neigh | 0.81661 | 0.81661 | 0.81661 | 0.0 | 3.92 Comm | 0.32721 | 0.32721 | 0.32721 | 0.0 | 1.57 Output | 0.016673 | 0.016673 | 0.016673 | 0.0 | 0.08 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.01 Other | | 0.9229 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657164 -489.99209 -489.99209 372.50117 -627.64854 -96.593373 1841.7454 -489.99209 0 1657200 -489.99757 -489.99757 68.123892 60.720468 76.778049 66.87316 -489.99757 0 1657300 -489.99791 -489.99791 -2.5208038 -9.7777921 4.453662 -2.2382814 -489.99791 0 1657400 -489.99792 -489.99792 1.5698342 1.0460658 2.3897362 1.2737006 -489.99792 0 1657500 -489.99792 -489.99792 -0.98938005 -1.3017933 0.89589984 -2.5622467 -489.99792 0 1657600 -489.99792 -489.99792 -0.7700681 -0.49775844 -1.355519 -0.45692684 -489.99792 0 1657700 -489.99792 -489.99792 -0.43640243 -0.65694618 -0.28354416 -0.36871695 -489.99792 0 1657800 -489.99792 -489.99792 -0.10067934 -0.096305192 -0.084673053 -0.12105977 -489.99792 0 1657900 -489.99792 -489.99792 0.0064199114 0.0094894878 0.0051215002 0.0046487463 -489.99792 0 1658000 -489.99792 -489.99792 2.7826955e-07 4.2392119e-06 2.5842459e-06 -5.9886491e-06 -489.99792 0 1658100 -489.99792 -489.99792 -5.7813784e-08 -3.6424434e-08 -4.8552204e-08 -8.8464715e-08 -489.99792 0 1658200 -489.99792 -489.99792 1.1872566e-08 9.1814218e-10 3.2716513e-08 1.9830427e-09 -489.99792 0 1658300 -489.99792 -489.99792 -9.2361694e-10 3.4930276e-10 1.0632369e-09 -4.1833905e-09 -489.99792 0 1658391 -489.99792 -489.99792 1.7829296e-10 -5.1750051e-10 1.664148e-09 -6.1176859e-10 -489.99792 0 Loop time of 37.3697 on 1 procs for 1227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.992085876 -489.997918544 -489.997918544 Force two-norm initial, final = 1.61372 2.66337e-12 Force max component initial, final = 1.46072 1.32013e-12 Final line search alpha, max atom move = 1 1.32013e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.657 | 33.657 | 33.657 | 0.0 | 90.07 Neigh | 1.282 | 1.282 | 1.282 | 0.0 | 3.43 Comm | 0.82988 | 0.82988 | 0.82988 | 0.0 | 2.22 Output | 0.037325 | 0.037325 | 0.037325 | 0.0 | 0.10 Modify | 0.0029132 | 0.0029132 | 0.0029132 | 0.0 | 0.01 Other | | 1.56 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71046 ave 71046 max 71046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71046 Ave neighs/atom = 612.466 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658391 -489.85866 -489.85866 311.78579 -536.49254 -67.546302 1539.3962 -489.85866 0 1658400 -489.86185 -489.86185 -78.295889 110.95152 -121.20444 -224.63475 -489.86185 0 1658500 -489.86269 -489.86269 2.8776588 7.1347951 -18.392443 19.890624 -489.86269 0 1658600 -489.86269 -489.86269 -0.28288052 -3.1725067 -3.5669857 5.8908508 -489.86269 0 1658700 -489.86269 -489.86269 0.41735352 -0.1808159 0.31763067 1.1152458 -489.86269 0 1658800 -489.86269 -489.86269 -0.11472096 -0.10018445 -0.027172774 -0.21680564 -489.86269 0 1658900 -489.86269 -489.86269 -0.00015332089 -0.00028851999 -0.00086837682 0.00069693413 -489.86269 0 1659000 -489.86269 -489.86269 2.8259687e-06 2.6864918e-06 2.0042223e-06 3.787192e-06 -489.86269 0 1659100 -489.86269 -489.86269 9.0854939e-08 4.7227033e-07 -1.2644597e-07 -7.3259544e-08 -489.86269 0 1659200 -489.86269 -489.86269 1.2008639e-08 2.1752139e-08 1.5558715e-08 -1.2849366e-09 -489.86269 0 1659222 -489.86269 -489.86269 2.2486195e-08 4.6752257e-08 -7.8666828e-09 2.857301e-08 -489.86269 0 Loop time of 25.0913 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 = -489.858661259 -489.862690642 -489.862690642 Force two-norm initial, final = 1.35071 4.52781e-11 Force max component initial, final = 1.22125 3.71037e-11 Final line search alpha, max atom move = 1 3.71037e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.861 | 22.861 | 22.861 | 0.0 | 91.11 Neigh | 0.53844 | 0.53844 | 0.53844 | 0.0 | 2.15 Comm | 0.49528 | 0.49528 | 0.49528 | 0.0 | 1.97 Output | 0.016795 | 0.016795 | 0.016795 | 0.0 | 0.07 Modify | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 0.01 Other | | 1.178 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659222 -489.75524 -489.75524 241.73829 -428.56204 -45.945308 1199.7222 -489.75524 0 1659300 -489.75765 -489.75765 -7.7438813 -12.274379 -5.5718765 -5.3853883 -489.75765 0 1659400 -489.75768 -489.75768 -2.6478083 -3.3806166 -0.30711105 -4.2556972 -489.75768 0 1659500 -489.75768 -489.75768 -0.99010434 -1.8176863 -0.85054412 -0.3020826 -489.75768 0 1659600 -489.75768 -489.75768 -0.033123963 0.058137922 -0.10805809 -0.049451725 -489.75768 0 1659700 -489.75768 -489.75768 -0.041379157 -0.054914496 -0.0097964314 -0.059426543 -489.75768 0 1659800 -489.75768 -489.75768 0.025869385 -0.006812888 0.047944728 0.036476317 -489.75768 0 1659900 -489.75768 -489.75768 -0.0025947281 -0.0021593501 0.00038876252 -0.0060135967 -489.75768 0 1660000 -489.75768 -489.75768 1.8524868e-07 -8.8833723e-07 1.1831811e-06 2.6090214e-07 -489.75768 0 1660100 -489.75768 -489.75768 2.5584373e-09 5.081087e-09 -1.9382405e-09 4.5324653e-09 -489.75768 0 1660200 -489.75768 -489.75768 -1.8479472e-08 -3.3677433e-08 -1.6096015e-08 -5.6649672e-09 -489.75768 0 1660202 -489.75768 -489.75768 8.0244074e-09 3.7727657e-09 1.5773992e-08 4.5264645e-09 -489.75768 0 Loop time of 29.4527 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.755244921 -489.757681542 -489.757681542 Force two-norm initial, final = 1.05486 1.43461e-11 Force max component initial, final = 0.951991 1.25184e-11 Final line search alpha, max atom move = 1 1.25184e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.702 | 26.702 | 26.702 | 0.0 | 90.66 Neigh | 0.67354 | 0.67354 | 0.67354 | 0.0 | 2.29 Comm | 0.65726 | 0.65726 | 0.65726 | 0.0 | 2.23 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0022638 | 0.0022638 | 0.0022638 | 0.0 | 0.01 Other | | 1.418 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70990 ave 70990 max 70990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70990 Ave neighs/atom = 611.983 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660202 -489.68337 -489.68337 166.90523 -302.05646 -30.554056 833.32621 -489.68337 0 1660300 -489.68456 -489.68456 -8.4263181 0.3626315 -14.25738 -11.384206 -489.68456 0 1660400 -489.68456 -489.68456 -1.6747519 1.749794 -4.1477515 -2.6262983 -489.68456 0 1660500 -489.68456 -489.68456 0.79036162 2.2385439 0.033005847 0.09953509 -489.68456 0 1660600 -489.68456 -489.68456 0.2865896 0.62902977 0.14532126 0.085417771 -489.68456 0 1660700 -489.68456 -489.68456 -0.00017543974 -0.0042384084 0.00048245205 0.0032296371 -489.68456 0 1660800 -489.68456 -489.68456 -5.4448644e-06 -9.8614769e-06 -1.846149e-05 1.1988374e-05 -489.68456 0 1660900 -489.68456 -489.68456 8.2280191e-08 4.5032513e-07 -2.5842184e-08 -1.7764238e-07 -489.68456 0 1660999 -489.68456 -489.68456 -2.1820505e-08 -1.0475945e-07 3.1939304e-09 3.6103999e-08 -489.68456 0 Loop time of 24.1251 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.6833726 -489.684562646 -489.684562646 Force two-norm initial, final = 0.734064 9.4379e-11 Force max component initial, final = 0.661371 8.31593e-11 Final line search alpha, max atom move = 1 8.31593e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.803 | 21.803 | 21.803 | 0.0 | 90.37 Neigh | 0.68484 | 0.68484 | 0.68484 | 0.0 | 2.84 Comm | 0.39793 | 0.39793 | 0.39793 | 0.0 | 1.65 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0018234 | 0.0018234 | 0.0018234 | 0.0 | 0.01 Other | | 1.237 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660999 -489.64393 -489.64393 91.897916 -165.8244 -16.901759 458.41991 -489.64393 0 1661000 -489.64397 -489.64397 -64.494449 -74.193309 -36.079904 -83.210135 -489.64397 0 1661100 -489.64431 -489.64431 -1.9036642 -12.180621 5.8727735 0.59685518 -489.64431 0 1661200 -489.64431 -489.64431 -0.82857052 -3.8574847 0.12374481 1.2480283 -489.64431 0 1661300 -489.64431 -489.64431 -0.028355264 0.017495742 -0.058155428 -0.044406106 -489.64431 0 1661400 -489.64431 -489.64431 0.0071494709 0.010249114 0.0064613362 0.0047379622 -489.64431 0 1661500 -489.64431 -489.64431 7.7123121e-05 5.881758e-05 9.4654277e-05 7.7897505e-05 -489.64431 0 1661600 -489.64431 -489.64431 7.4593939e-08 -1.2714394e-07 2.9216732e-07 5.8758438e-08 -489.64431 0 1661675 -489.64431 -489.64431 2.4746243e-08 5.6892288e-08 1.3367744e-08 3.9786953e-09 -489.64431 0 Loop time of 20.2769 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.643934364 -489.644308209 -489.644308209 Force two-norm initial, final = 0.404236 5.37601e-11 Force max component initial, final = 0.363872 4.51634e-11 Final line search alpha, max atom move = 1 4.51634e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.648 | 18.648 | 18.648 | 0.0 | 91.97 Neigh | 0.33172 | 0.33172 | 0.33172 | 0.0 | 1.64 Comm | 0.43576 | 0.43576 | 0.43576 | 0.0 | 2.15 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0016284 | 0.0016284 | 0.0016284 | 0.0 | 0.01 Other | | 0.8596 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70950 ave 70950 max 70950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70950 Ave neighs/atom = 611.638 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661675 -489.63739 -489.63739 15.710158 -26.380179 -5.0758335 78.586487 -489.63739 0 1661700 -489.63741 -489.63741 2.6338668 2.274638 -0.35229249 5.9792549 -489.63741 0 1661800 -489.63741 -489.63741 -0.31123393 -0.3209939 -0.084997298 -0.52771058 -489.63741 0 1661900 -489.63741 -489.63741 -0.014645506 0.0216923 -0.13700214 0.071373327 -489.63741 0 1662000 -489.63741 -489.63741 0.49381737 0.69803829 0.35842113 0.4249927 -489.63741 0 1662100 -489.63741 -489.63741 0.0026358501 0.0043298333 0.0038917433 -0.00031402635 -489.63741 0 1662200 -489.63741 -489.63741 6.1934702e-05 6.8331242e-05 1.025151e-05 0.00010722135 -489.63741 0 1662300 -489.63741 -489.63741 -2.5241026e-07 -1.7337745e-07 -2.7705349e-07 -3.0679986e-07 -489.63741 0 1662330 -489.63741 -489.63741 5.0270722e-08 1.611381e-07 -1.4017361e-07 1.2984767e-07 -489.63741 0 Loop time of 19.1888 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 = -489.637385203 -489.637414636 -489.637414636 Force two-norm initial, final = 0.0735534 2.04049e-10 Force max component initial, final = 0.0623826 1.27915e-10 Final line search alpha, max atom move = 1 1.27915e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.89 | 17.89 | 17.89 | 0.0 | 93.23 Neigh | 0.076725 | 0.076725 | 0.076725 | 0.0 | 0.40 Comm | 0.33871 | 0.33871 | 0.33871 | 0.0 | 1.77 Output | 0.016727 | 0.016727 | 0.016727 | 0.0 | 0.09 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.01 Other | | 0.8655 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70958 ave 70958 max 70958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70958 Ave neighs/atom = 611.707 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 : 1662330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662330 -489.66379 -489.66379 -64.676533 108.1445 5.2863958 -307.46049 -489.66379 0 1662400 -489.66396 -489.66396 2.5559224 5.5437026 2.1358661 -0.011801662 -489.66396 0 1662500 -489.66396 -489.66396 -0.35532824 -1.1970729 -0.35265854 0.4837467 -489.66396 0 1662600 -489.66396 -489.66396 0.063052454 -1.6676524 0.25602808 1.6007817 -489.66396 0 1662700 -489.66396 -489.66396 -0.040977197 0.17632548 0.2493017 -0.54855877 -489.66396 0 1662800 -489.66396 -489.66396 0.0033668298 0.0046327755 0.00030302494 0.005164689 -489.66396 0 1662900 -489.66396 -489.66396 0.0042603022 0.00768594 0.0019167744 0.0031781922 -489.66396 0 1663000 -489.66396 -489.66396 0.002896582 0.0041037276 0.0014451388 0.0031408795 -489.66396 0 1663100 -489.66396 -489.66396 3.4593764e-05 0.00014963958 -9.114872e-05 4.5290427e-05 -489.66396 0 1663200 -489.66396 -489.66396 1.053816e-07 1.904259e-07 2.1271057e-08 1.0444785e-07 -489.66396 0 1663273 -489.66396 -489.66396 8.8735349e-10 1.9445333e-09 9.258979e-10 -2.0837077e-10 -489.66396 0 Loop time of 27.9231 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.663786321 -489.663961057 -489.663961057 Force two-norm initial, final = 0.270277 3.95094e-12 Force max component initial, final = 0.244068 1.54349e-12 Final line search alpha, max atom move = 1 1.54349e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.027 | 26.027 | 26.027 | 0.0 | 93.21 Neigh | 0.22097 | 0.22097 | 0.22097 | 0.0 | 0.79 Comm | 0.3875 | 0.3875 | 0.3875 | 0.0 | 1.39 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.018518 | 0.018518 | 0.018518 | 0.0 | 0.07 Other | | 1.268 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 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 : 1663273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663273 -489.72286 -489.72286 -132.48955 245.2926 19.081894 -661.84314 -489.72286 0 1663300 -489.72355 -489.72355 31.876553 41.307733 -6.3183609 60.640288 -489.72355 0 1663400 -489.72364 -489.72364 -3.8434628 -2.3080208 -7.4127722 -1.8095955 -489.72364 0 1663500 -489.72364 -489.72364 1.7181486 1.4424123 1.7800379 1.9319956 -489.72364 0 1663600 -489.72364 -489.72364 -0.36401347 0.45286927 -1.444104 -0.10080564 -489.72364 0 1663700 -489.72364 -489.72364 0.15505619 0.47795823 0.12459693 -0.1373866 -489.72364 0 1663800 -489.72364 -489.72364 -0.00041731544 -0.00060728717 -0.00083275576 0.00018809661 -489.72364 0 1663900 -489.72364 -489.72364 0.00019140449 0.00016148861 0.00038948102 2.3243853e-05 -489.72364 0 1664000 -489.72364 -489.72364 3.0344252e-08 2.5374148e-07 -2.0413903e-07 4.1430304e-08 -489.72364 0 1664100 -489.72364 -489.72364 6.2882324e-09 3.7704633e-09 1.8157828e-09 1.3278451e-08 -489.72364 0 1664128 -489.72364 -489.72364 -1.1854969e-09 7.3018251e-09 2.3196197e-09 -1.3177936e-08 -489.72364 0 Loop time of 25.6068 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.722861339 -489.723643244 -489.723643244 Force two-norm initial, final = 0.584493 1.55436e-11 Force max component initial, final = 0.525357 1.04607e-11 Final line search alpha, max atom move = 1 1.04607e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.495 | 23.495 | 23.495 | 0.0 | 91.75 Neigh | 0.42139 | 0.42139 | 0.42139 | 0.0 | 1.65 Comm | 0.44293 | 0.44293 | 0.44293 | 0.0 | 1.73 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.0019965 | 0.0019965 | 0.0019965 | 0.0 | 0.01 Other | | 1.245 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 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 : 1664128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664128 -489.81385 -489.81385 -204.84886 367.29071 35.186854 -1017.0241 -489.81385 0 1664200 -489.81562 -489.81562 -30.403802 2.5976599 -50.470306 -43.338761 -489.81562 0 1664300 -489.81568 -489.81568 -2.2160928 -1.8208283 -1.3648483 -3.4626017 -489.81568 0 1664400 -489.81568 -489.81568 -0.75424079 -0.51322532 -2.6014343 0.85193728 -489.81568 0 1664500 -489.81568 -489.81568 -0.024556644 -0.0051496671 -0.030440227 -0.038080038 -489.81568 0 1664600 -489.81568 -489.81568 -0.026241088 -0.047107777 -0.01197297 -0.019642519 -489.81568 0 1664700 -489.81568 -489.81568 -0.0094000106 -0.0086422647 0.031903173 -0.05146094 -489.81568 0 1664776 -489.81568 -489.81568 -0.00017295792 7.8771329e-05 -0.00071240041 0.00011475533 -489.81568 0 Loop time of 19.5351 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 = -489.813852402 -489.815678894 -489.815678894 Force two-norm initial, final = 0.894859 1.21256e-06 Force max component initial, final = 0.807209 5.65366e-07 Final line search alpha, max atom move = 1 5.65366e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.788 | 17.788 | 17.788 | 0.0 | 91.05 Neigh | 0.52911 | 0.52911 | 0.52911 | 0.0 | 2.71 Comm | 0.31179 | 0.31179 | 0.31179 | 0.0 | 1.60 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.017796 | 0.017796 | 0.017796 | 0.0 | 0.09 Other | | 0.8884 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664776 -489.93549 -489.93549 -270.55954 472.82898 54.34903 -1338.8566 -489.93549 0 1664800 -489.93824 -489.93824 135.94618 -63.937652 232.66593 239.11027 -489.93824 0 1664900 -489.93868 -489.93868 -10.916377 -26.198497 11.585997 -18.13663 -489.93868 0 1665000 -489.93871 -489.93871 -1.0144215 -8.2255618 6.292015 -1.1097176 -489.93871 0 1665100 -489.93871 -489.93871 0.19423375 -0.18200477 -0.31559424 1.0803003 -489.93871 0 1665200 -489.93871 -489.93871 0.18198288 0.017564498 0.41996473 0.10841943 -489.93871 0 1665300 -489.93871 -489.93871 0.0041237849 -0.007328935 0.0086214759 0.011078814 -489.93871 0 1665400 -489.93871 -489.93871 7.3446512e-05 7.3543414e-05 4.6200394e-05 0.00010059573 -489.93871 0 1665500 -489.93871 -489.93871 3.2774192e-06 9.2009683e-06 -1.8151871e-06 2.4464765e-06 -489.93871 0 1665600 -489.93871 -489.93871 -2.0060396e-09 -6.5466638e-09 7.1360016e-10 -1.8505507e-10 -489.93871 0 1665622 -489.93871 -489.93871 1.5257272e-09 1.4317031e-09 3.9593133e-11 3.1058853e-09 -489.93871 0 Loop time of 25.7983 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.935485356 -489.938707057 -489.938707057 Force two-norm initial, final = 1.17575 5.13003e-12 Force max component initial, final = 1.06248 2.46493e-12 Final line search alpha, max atom move = 1 2.46493e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.172 | 23.172 | 23.172 | 0.0 | 89.82 Neigh | 0.89204 | 0.89204 | 0.89204 | 0.0 | 3.46 Comm | 0.70155 | 0.70155 | 0.70155 | 0.0 | 2.72 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.018317 | 0.018317 | 0.018317 | 0.0 | 0.07 Other | | 1.013 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71034 ave 71034 max 71034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71034 Ave neighs/atom = 612.362 Neighbor list builds = 101 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665622 -490.08576 -490.08576 -329.49858 560.18265 78.376154 -1627.0546 -490.08576 0 1665700 -490.09047 -490.09047 -7.4855011 -2.2612389 -3.1201726 -17.075092 -490.09047 0 1665800 -490.09061 -490.09061 -2.350699 -23.184995 14.067182 2.0657161 -490.09061 0 1665900 -490.09062 -490.09062 0.051661554 0.86289507 -1.690528 0.98261761 -490.09062 0 1666000 -490.09062 -490.09062 -0.019819168 -0.042878895 -0.024897922 0.0083193136 -490.09062 0 1666100 -490.09062 -490.09062 0.00033653232 1.8195605e-05 -0.00046132131 0.0014527227 -490.09062 0 1666200 -490.09062 -490.09062 -0.0028732316 -0.0033899635 -0.0040625887 -0.0011671427 -490.09062 0 1666300 -490.09062 -490.09062 8.9317456e-07 -1.4547193e-07 8.8007751e-06 -5.9757795e-06 -490.09062 0 1666400 -490.09062 -490.09062 -4.5635608e-09 -1.1038275e-07 -2.0333802e-08 1.1702587e-07 -490.09062 0 1666409 -490.09062 -490.09062 -2.542046e-08 -1.3414941e-08 -4.965875e-08 -1.318769e-08 -490.09062 0 Loop time of 23.8393 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.085757586 -490.090615451 -490.090615451 Force two-norm initial, final = 1.42601 7.72401e-11 Force max component initial, final = 1.29092 3.93923e-11 Final line search alpha, max atom move = 1 3.93923e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.599 | 21.599 | 21.599 | 0.0 | 90.60 Neigh | 0.76619 | 0.76619 | 0.76619 | 0.0 | 3.21 Comm | 0.4145 | 0.4145 | 0.4145 | 0.0 | 1.74 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.018189 | 0.018189 | 0.018189 | 0.0 | 0.08 Other | | 1.041 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666409 -490.26171 -490.26171 -383.22967 617.72342 109.58243 -1876.9949 -490.26171 0 1666500 -490.26816 -490.26816 -60.558096 -97.063616 -23.633898 -60.976774 -490.26816 0 1666600 -490.2683 -490.2683 4.5963915 -2.6019178 0.33581106 16.055281 -490.2683 0 1666700 -490.26831 -490.26831 0.60752758 -0.94722779 1.2138445 1.555966 -490.26831 0 1666800 -490.26831 -490.26831 -0.018824091 0.0093858434 -0.03576375 -0.030094367 -490.26831 0 1666900 -490.26831 -490.26831 -0.0068124003 0.0033819709 -0.014955045 -0.0088641266 -490.26831 0 1667000 -490.26831 -490.26831 -4.7313131e-05 0.00032136918 -0.00029245293 -0.00017085565 -490.26831 0 1667078 -490.26831 -490.26831 -1.5644749e-06 -1.5494835e-06 -7.703827e-07 -2.3735585e-06 -490.26831 0 Loop time of 20.9523 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 = -490.261711339 -490.26830563 -490.26830563 Force two-norm initial, final = 1.63906 3.05847e-09 Force max component initial, final = 1.48885 1.88297e-09 Final line search alpha, max atom move = 1 1.88297e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.232 | 18.232 | 18.232 | 0.0 | 87.01 Neigh | 1.2547 | 1.2547 | 1.2547 | 0.0 | 5.99 Comm | 0.46605 | 0.46605 | 0.46605 | 0.0 | 2.22 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.01 Other | | 0.9981 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667078 -490.45909 -490.45909 -422.30066 643.99855 149.07525 -2059.9758 -490.45909 0 1667100 -490.46602 -490.46602 -126.63848 134.62011 -276.8754 -237.66015 -490.46602 0 1667200 -490.46725 -490.46725 -55.604771 -72.502906 -49.028436 -45.28297 -490.46725 0 1667300 -490.46727 -490.46727 -0.15034957 1.570503 -3.510948 1.4893963 -490.46727 0 1667400 -490.46728 -490.46728 -0.41778872 -0.72804605 -0.42679389 -0.098526214 -490.46728 0 1667500 -490.46728 -490.46728 -0.0043578398 -0.035338795 0.029646206 -0.0073809297 -490.46728 0 1667600 -490.46728 -490.46728 -0.0006436261 -0.00049958102 -0.0019464826 0.00051518535 -490.46728 0 1667700 -490.46728 -490.46728 -2.1403526e-05 -3.7409574e-05 -3.5966029e-06 -2.3204402e-05 -490.46728 0 1667800 -490.46728 -490.46728 1.562198e-07 5.6857013e-07 -4.98769e-08 -5.0033822e-08 -490.46728 0 1667834 -490.46728 -490.46728 2.8227427e-09 -3.5963571e-07 2.9074265e-07 7.7361297e-08 -490.46728 0 Loop time of 23.1626 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 = -490.459089249 -490.467275513 -490.467275513 Force two-norm initial, final = 1.79347 4.33942e-10 Force max component initial, final = 1.63352 2.85032e-10 Final line search alpha, max atom move = 1 2.85032e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.604 | 20.604 | 20.604 | 0.0 | 88.95 Neigh | 0.85269 | 0.85269 | 0.85269 | 0.0 | 3.68 Comm | 0.47876 | 0.47876 | 0.47876 | 0.0 | 2.07 Output | 0.02086 | 0.02086 | 0.02086 | 0.0 | 0.09 Modify | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.01 Other | | 1.204 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667834 -490.67193 -490.67193 -447.69329 632.29944 198.05287 -2173.4322 -490.67193 0 1667900 -490.68103 -490.68103 24.134558 17.172987 42.798761 12.431925 -490.68103 0 1668000 -490.68129 -490.68129 28.352253 25.783088 27.211623 32.062049 -490.68129 0 1668100 -490.68132 -490.68132 5.9354557 6.340615 10.497548 0.96820407 -490.68132 0 1668200 -490.68132 -490.68132 0.80785267 0.99426199 1.0409281 0.38836795 -490.68132 0 1668300 -490.68132 -490.68132 0.12127635 -0.027375057 -0.13614536 0.52734947 -490.68132 0 1668400 -490.68132 -490.68132 0.020171314 0.017051603 0.0035157454 0.039946593 -490.68132 0 1668500 -490.68132 -490.68132 0.0054715182 0.0077089365 0.0033263669 0.0053792512 -490.68132 0 1668508 -490.68132 -490.68132 0.0034967696 0.0082702472 6.67049e-07 0.0022193944 -490.68132 0 Loop time of 21.3385 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.67193022 -490.681319786 -490.681319786 Force two-norm initial, final = 1.88553 1.14066e-05 Force max component initial, final = 1.72296 6.55243e-06 Final line search alpha, max atom move = 1 6.55243e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.807 | 18.807 | 18.807 | 0.0 | 88.14 Neigh | 1.2379 | 1.2379 | 1.2379 | 0.0 | 5.80 Comm | 0.32457 | 0.32457 | 0.32457 | 0.0 | 1.52 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.01 Other | | 0.9665 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 Neighbor list builds = 132 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668508 -490.89226 -490.89226 -454.33863 579.56478 260.17253 -2202.7532 -490.89226 0 1668600 -490.90205 -490.90205 -4.3276627 -63.993146 -95.806596 146.81675 -490.90205 0 1668700 -490.90219 -490.90219 -11.03969 -12.417088 -11.519726 -9.1822571 -490.90219 0 1668800 -490.9022 -490.9022 0.0082622765 -2.55829 1.1063453 1.4767315 -490.9022 0 1668900 -490.9022 -490.9022 0.65498789 0.33832207 1.1759854 0.45065617 -490.9022 0 1669000 -490.9022 -490.9022 0.53343725 0.32311769 0.73289327 0.5443008 -490.9022 0 1669100 -490.9022 -490.9022 0.018704967 0.01322695 0.022324161 0.020563789 -490.9022 0 1669200 -490.9022 -490.9022 0.01264331 0.029910221 0.0033690954 0.0046506147 -490.9022 0 1669300 -490.9022 -490.9022 3.0159931e-08 1.1115929e-07 -3.4697633e-08 1.4018142e-08 -490.9022 0 1669400 -490.9022 -490.9022 1.6716586e-08 2.7989041e-08 6.741704e-09 1.5419013e-08 -490.9022 0 1669474 -490.9022 -490.9022 -3.2514764e-09 -3.783526e-09 -5.3464366e-09 -6.2446674e-10 -490.9022 0 Loop time of 30.1957 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.892263791 -490.902197596 -490.902197596 Force two-norm initial, final = 1.90437 6.59573e-12 Force max component initial, final = 1.74564 4.23572e-12 Final line search alpha, max atom move = 1 4.23572e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.598 | 26.598 | 26.598 | 0.0 | 88.09 Neigh | 1.4021 | 1.4021 | 1.4021 | 0.0 | 4.64 Comm | 0.76569 | 0.76569 | 0.76569 | 0.0 | 2.54 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.01859 | 0.01859 | 0.01859 | 0.0 | 0.06 Other | | 1.411 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669474 -491.11006 -491.11006 -442.96342 471.47588 334.63037 -2134.9965 -491.11006 0 1669500 -491.11869 -491.11869 10.072813 -46.128168 86.200257 -9.8536507 -491.11869 0 1669600 -491.11964 -491.11964 -23.703698 -15.568408 27.886375 -83.429062 -491.11964 0 1669700 -491.11966 -491.11966 -3.071161 -2.075484 -3.1776286 -3.9603705 -491.11966 0 1669800 -491.11966 -491.11966 -1.5842682 -1.9454192 -3.0543769 0.24699159 -491.11966 0 1669900 -491.11966 -491.11966 0.16685013 0.62021173 -0.30194735 0.18228602 -491.11966 0 1670000 -491.11966 -491.11966 0.16800146 0.41805355 -0.012446678 0.098397497 -491.11966 0 1670100 -491.11966 -491.11966 0.032145681 -0.073152674 0.078181006 0.09140871 -491.11966 0 1670200 -491.11966 -491.11966 0.0008764476 -0.00068818527 0.0034620677 -0.00014453965 -491.11966 0 1670300 -491.11966 -491.11966 4.9616683e-05 0.0011081484 -0.0005410238 -0.00041827455 -491.11966 0 1670400 -491.11966 -491.11966 1.1802827e-07 2.2448029e-07 2.209548e-08 1.0750903e-07 -491.11966 0 1670405 -491.11966 -491.11966 -1.7552283e-09 1.6490145e-08 -1.02142e-08 -1.154163e-08 -491.11966 0 Loop time of 27.6732 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 = -491.11005907 -491.119658774 -491.119658774 Force two-norm initial, final = 1.83932 2.21724e-10 Force max component initial, final = 1.69141 5.95092e-11 Final line search alpha, max atom move = 1 5.95092e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.701 | 24.701 | 24.701 | 0.0 | 89.26 Neigh | 0.96512 | 0.96512 | 0.96512 | 0.0 | 3.49 Comm | 0.71397 | 0.71397 | 0.71397 | 0.0 | 2.58 Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.00 Modify | 0.018456 | 0.018456 | 0.018456 | 0.0 | 0.07 Other | | 1.275 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670405 -491.3136 -491.3136 -410.80667 304.02435 419.66714 -1956.1115 -491.3136 0 1670500 -491.32173 -491.32173 123.77133 50.691921 131.1788 189.44328 -491.32173 0 1670600 -491.3219 -491.3219 -17.05186 -11.788316 -21.493163 -17.874101 -491.3219 0 1670700 -491.3219 -491.3219 -1.5759983 0.70951973 -8.0916424 2.6541277 -491.3219 0 1670800 -491.3219 -491.3219 -0.47031964 -1.4628664 0.41387618 -0.36196871 -491.3219 0 1670900 -491.3219 -491.3219 -0.081250857 -0.047059544 -0.12997768 -0.066715349 -491.3219 0 1671000 -491.3219 -491.3219 -0.0067526445 -0.021415639 -0.00029025734 0.0014479626 -491.3219 0 1671100 -491.3219 -491.3219 -0.00076110634 0.00060591451 -0.0014992075 -0.0013900261 -491.3219 0 1671200 -491.3219 -491.3219 -4.2389786e-09 2.8864526e-09 -1.1848908e-08 -3.75448e-09 -491.3219 0 1671276 -491.3219 -491.3219 -1.5399245e-09 3.9605106e-09 -5.6333389e-09 -2.9469453e-09 -491.3219 0 Loop time of 24.7261 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 = -491.313596622 -491.321902362 -491.321902362 Force two-norm initial, final = 1.68441 8.43665e-12 Force max component initial, final = 1.54923 4.4601e-12 Final line search alpha, max atom move = 1 4.4601e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.845 | 20.845 | 20.845 | 0.0 | 84.30 Neigh | 2.1494 | 2.1494 | 2.1494 | 0.0 | 8.69 Comm | 0.60754 | 0.60754 | 0.60754 | 0.0 | 2.46 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.014237 | 0.014237 | 0.014237 | 0.0 | 0.06 Other | | 1.11 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 242 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671276 -491.49041 -491.49041 -351.77055 95.701032 513.68407 -1664.6968 -491.49041 0 1671300 -491.49585 -491.49585 -45.627737 143.42907 -93.039881 -187.2724 -491.49585 0 1671400 -491.4966 -491.4966 -4.723126 10.946836 -18.567382 -6.548833 -491.4966 0 1671500 -491.49662 -491.49662 5.0602865 -1.13838 10.280982 6.0382574 -491.49662 0 1671600 -491.49662 -491.49662 0.034370042 -0.1938023 0.27946421 0.017448208 -491.49662 0 1671700 -491.49662 -491.49662 -0.0010375629 -0.038691637 0.046916436 -0.011337488 -491.49662 0 1671800 -491.49662 -491.49662 -0.00076800636 -0.00078819666 -0.00085706181 -0.00065876059 -491.49662 0 1671900 -491.49662 -491.49662 1.435028e-06 2.5774767e-05 -2.7416016e-05 5.9463327e-06 -491.49662 0 1672000 -491.49662 -491.49662 6.4580865e-07 7.3663196e-07 6.9000804e-07 5.1078594e-07 -491.49662 0 1672100 -491.49662 -491.49662 -1.0001235e-08 8.2251497e-10 -1.108722e-08 -1.9739001e-08 -491.49662 0 1672140 -491.49662 -491.49662 -2.7017938e-08 -2.7059031e-08 -7.1255959e-09 -4.6869186e-08 -491.49662 0 Loop time of 23.2976 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.490405871 -491.496622161 -491.496622161 Force two-norm initial, final = 1.45224 4.59616e-11 Force max component initial, final = 1.31808 3.71186e-11 Final line search alpha, max atom move = 1 3.71186e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.989 | 20.989 | 20.989 | 0.0 | 90.09 Neigh | 0.74326 | 0.74326 | 0.74326 | 0.0 | 3.19 Comm | 0.4302 | 0.4302 | 0.4302 | 0.0 | 1.85 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.014167 | 0.014167 | 0.014167 | 0.0 | 0.06 Other | | 1.12 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672140 -491.62908 -491.62908 -279.25458 -147.75573 606.77522 -1296.7832 -491.62908 0 1672200 -491.63272 -491.63272 -28.25072 -47.338427 -51.675528 14.261796 -491.63272 0 1672300 -491.63292 -491.63292 2.4511189 11.962299 -6.8517505 2.2428082 -491.63292 0 1672400 -491.63292 -491.63292 -1.3046932 -0.68507519 -3.1628202 -0.066184342 -491.63292 0 1672500 -491.63293 -491.63293 0.0098461708 -0.43817889 -0.095720621 0.56343803 -491.63293 0 1672600 -491.63293 -491.63293 -0.003971663 -0.02383905 -0.015648993 0.027573054 -491.63293 0 1672700 -491.63293 -491.63293 -0.0055878742 -0.0042271533 -0.0089251245 -0.0036113447 -491.63293 0 1672798 -491.63293 -491.63293 -0.00049541066 -0.00066593764 -0.00039004616 -0.0004302482 -491.63293 0 Loop time of 17.7534 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 = -491.629075661 -491.632925473 -491.632925473 Force two-norm initial, final = 1.19216 8.923e-07 Force max component initial, final = 1.02655 5.27086e-07 Final line search alpha, max atom move = 1 5.27086e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.887 | 15.887 | 15.887 | 0.0 | 89.49 Neigh | 0.62839 | 0.62839 | 0.62839 | 0.0 | 3.54 Comm | 0.39712 | 0.39712 | 0.39712 | 0.0 | 2.24 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.013679 | 0.013679 | 0.013679 | 0.0 | 0.08 Other | | 0.8267 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672798 -491.72165 -491.72165 -185.92544 -394.14114 692.84573 -856.48089 -491.72165 0 1672800 -491.72188 -491.72188 -175.96732 -142.31992 -307.93677 -77.645274 -491.72188 0 1672900 -491.72343 -491.72343 18.918526 31.956158 14.903553 9.8958664 -491.72343 0 1673000 -491.72344 -491.72344 -0.40507001 -1.1285403 -5.4074445 5.3207748 -491.72344 0 1673100 -491.72344 -491.72344 -0.53733962 -0.98351457 -1.762245 1.1337407 -491.72344 0 1673200 -491.72344 -491.72344 0.069626941 -0.31548711 0.52826658 -0.0038986477 -491.72344 0 1673300 -491.72344 -491.72344 0.0027650624 0.0088828962 -0.00172322 0.0011355111 -491.72344 0 1673400 -491.72344 -491.72344 2.7552561e-05 0.00010018449 9.8203545e-05 -0.00011573035 -491.72344 0 1673500 -491.72344 -491.72344 2.3958511e-06 5.3258437e-06 3.120359e-06 -1.2586495e-06 -491.72344 0 1673521 -491.72344 -491.72344 -2.983533e-09 3.8236497e-07 4.2605837e-07 -8.1737394e-07 -491.72344 0 Loop time of 19.588 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 = -491.721653902 -491.723444525 -491.723444525 Force two-norm initial, final = 0.955441 1.55584e-09 Force max component initial, final = 0.677888 6.47017e-10 Final line search alpha, max atom move = 1 6.47017e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.66 | 17.66 | 17.66 | 0.0 | 90.16 Neigh | 0.68797 | 0.68797 | 0.68797 | 0.0 | 3.51 Comm | 0.43829 | 0.43829 | 0.43829 | 0.0 | 2.24 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.017962 | 0.017962 | 0.017962 | 0.0 | 0.09 Other | | 0.7833 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673521 -491.76549 -491.76549 -92.503013 -629.80501 756.91995 -404.62398 -491.76549 0 1673600 -491.76604 -491.76604 16.318514 43.743115 1.5399425 3.6724838 -491.76604 0 1673700 -491.76605 -491.76605 2.4590724 1.3407441 2.5381972 3.4982761 -491.76605 0 1673800 -491.76605 -491.76605 0.028233007 -0.47029027 0.13393919 0.4210501 -491.76605 0 1673878 -491.76605 -491.76605 0.010276734 0.070904626 0.083879751 -0.12395417 -491.76605 0 Loop time of 9.62474 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.76549425 -491.766052339 -491.766052339 Force two-norm initial, final = 0.85029 0.000166885 Force max component initial, final = 0.599023 9.81024e-05 Final line search alpha, max atom move = 1 9.81024e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7374 | 8.7374 | 8.7374 | 0.0 | 90.78 Neigh | 0.3044 | 0.3044 | 0.3044 | 0.0 | 3.16 Comm | 0.099264 | 0.099264 | 0.099264 | 0.0 | 1.03 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.01 Other | | 0.4827 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 1673878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673878 -491.76413 -491.76413 4.5275764 -801.83529 792.33788 23.08014 -491.76413 0 1673900 -491.76436 -491.76436 2.1920183 1.3101113 5.6762248 -0.41028121 -491.76436 0 1674000 -491.76437 -491.76437 0.45706417 0.33017434 0.029063643 1.0119545 -491.76437 0 1674100 -491.76437 -491.76437 0.018058266 -0.12779697 0.2260241 -0.044052334 -491.76437 0 1674200 -491.76437 -491.76437 3.921769e-05 -8.8273439e-05 0.00011534273 9.0583779e-05 -491.76437 0 1674300 -491.76437 -491.76437 9.2891798e-09 4.6841558e-09 1.566909e-08 7.514294e-09 -491.76437 0 1674400 -491.76437 -491.76437 7.4847433e-09 1.4673882e-08 3.9726717e-08 -3.1946369e-08 -491.76437 0 1674450 -491.76437 -491.76437 -8.4805257e-11 -2.9484499e-10 -3.3650615e-09 3.4054908e-09 -491.76437 0 Loop time of 14.9723 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.764130564 -491.76436827 -491.76436827 Force two-norm initial, final = 0.892805 5.10192e-12 Force max component initial, final = 0.634537 2.69494e-12 Final line search alpha, max atom move = 1 2.69494e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.879 | 13.879 | 13.879 | 0.0 | 92.70 Neigh | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.80 Comm | 0.2983 | 0.2983 | 0.2983 | 0.0 | 1.99 Output | 0.012599 | 0.012599 | 0.012599 | 0.0 | 0.08 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.01 Other | | 0.6602 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 1674450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674450 -491.7261 -491.7261 79.212847 -922.55424 790.0114 370.18138 -491.7261 0 1674500 -491.72664 -491.72664 7.4001722 0.14766672 30.041717 -7.9888675 -491.72664 0 1674600 -491.72665 -491.72665 3.9454685 2.8852712 1.7134721 7.2376623 -491.72665 0 1674700 -491.72665 -491.72665 0.6258968 0.80428358 -2.1617188 3.2351256 -491.72665 0 1674800 -491.72665 -491.72665 0.94959838 1.297804 1.9796644 -0.42867318 -491.72665 0 1674900 -491.72665 -491.72665 -0.18533708 -0.08135131 -0.37230313 -0.10235679 -491.72665 0 1675000 -491.72665 -491.72665 -0.031670999 -2.2326869e-05 -0.054798633 -0.040192038 -491.72665 0 1675100 -491.72665 -491.72665 -0.026682481 -0.041441618 -0.012442182 -0.026163643 -491.72665 0 1675200 -491.72665 -491.72665 -3.2955099e-07 2.3936939e-05 1.3212825e-05 -3.8138416e-05 -491.72665 0 1675205 -491.72665 -491.72665 -1.944228e-06 3.6411221e-06 2.6830124e-06 -1.2156818e-05 -491.72665 0 Loop time of 20.1438 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.726095975 -491.72665184 -491.72665184 Force two-norm initial, final = 1.01013 1.19308e-07 Force max component initial, final = 0.73007 2.25234e-08 Final line search alpha, max atom move = 1 2.25234e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.23 | 18.23 | 18.23 | 0.0 | 90.50 Neigh | 0.62271 | 0.62271 | 0.62271 | 0.0 | 3.09 Comm | 0.39771 | 0.39771 | 0.39771 | 0.0 | 1.97 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 0.01 Other | | 0.8911 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675205 -491.77768 -491.77768 -108.13572 9.9089217 158.32973 -492.64582 -491.77768 0 1675300 -491.77823 -491.77823 4.538838 2.2998406 8.9682733 2.3484 -491.77823 0 1675400 -491.77824 -491.77824 -0.016285977 -1.0319402 0.024289955 0.95879233 -491.77824 0 1675500 -491.77824 -491.77824 0.28456504 -0.39054446 0.16787212 1.0763674 -491.77824 0 1675600 -491.77824 -491.77824 -0.0034170039 0.15328539 -0.12057791 -0.042958496 -491.77824 0 1675700 -491.77824 -491.77824 -0.007943745 -0.030746435 0.0065062577 0.00040894253 -491.77824 0 1675800 -491.77824 -491.77824 -0.00028020839 -0.00059959005 -0.00042232362 0.0001812885 -491.77824 0 1675900 -491.77824 -491.77824 -4.3386241e-05 0.00010151893 -0.00022066326 -1.1014395e-05 -491.77824 0 1676000 -491.77824 -491.77824 -2.8878273e-07 -2.0374645e-07 -2.8260258e-07 -3.7999914e-07 -491.77824 0 1676100 -491.77824 -491.77824 -5.0071458e-09 -5.78111e-09 -1.3919869e-09 -7.8483406e-09 -491.77824 0 1676163 -491.77824 -491.77824 7.3794599e-09 -1.2829305e-08 1.6719706e-08 1.8247979e-08 -491.77824 0 Loop time of 25.2704 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.777682947 -491.77823787 -491.77823787 Force two-norm initial, final = 0.430843 2.28331e-11 Force max component initial, final = 0.389876 1.44424e-11 Final line search alpha, max atom move = 1 1.44424e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.073 | 23.073 | 23.073 | 0.0 | 91.30 Neigh | 0.43724 | 0.43724 | 0.43724 | 0.0 | 1.73 Comm | 0.58336 | 0.58336 | 0.58336 | 0.0 | 2.31 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.0022132 | 0.0022132 | 0.0022132 | 0.0 | 0.01 Other | | 1.175 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676163 -491.72218 -491.72218 120.5855 -975.08404 799.23151 537.60901 -491.72218 0 1676200 -491.72302 -491.72302 49.742966 68.755855 41.693855 38.779189 -491.72302 0 1676300 -491.72307 -491.72307 0.97818693 2.6213924 1.6436882 -1.3305198 -491.72307 0 1676400 -491.72307 -491.72307 -0.83190633 -0.77400933 -0.072397462 -1.6493122 -491.72307 0 1676500 -491.72307 -491.72307 -0.10344268 -0.14812665 -0.030284317 -0.13191707 -491.72307 0 1676600 -491.72307 -491.72307 0.0008763131 0.00092352258 0.00093132444 0.00077409227 -491.72307 0 1676700 -491.72307 -491.72307 2.1301288e-07 4.3107938e-07 3.9435564e-07 -1.8639639e-07 -491.72307 0 1676800 -491.72307 -491.72307 -1.7624393e-09 1.6447405e-08 -2.0648065e-08 -1.0866575e-09 -491.72307 0 1676900 -491.72307 -491.72307 1.589143e-08 5.3813315e-08 9.2197163e-09 -1.5358742e-08 -491.72307 0 1677000 -491.72307 -491.72307 2.0972246e-10 1.0848624e-09 -1.415464e-09 9.5976895e-10 -491.72307 0 1677006 -491.72307 -491.72307 -4.8026239e-09 -1.9207803e-09 -1.2910702e-08 4.2361082e-10 -491.72307 0 Loop time of 22.3451 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.722180954 -491.723069729 -491.723069729 Force two-norm initial, final = 1.09455 1.05409e-11 Force max component initial, final = 0.771626 1.02142e-11 Final line search alpha, max atom move = 1 1.02142e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.472 | 20.472 | 20.472 | 0.0 | 91.62 Neigh | 0.47417 | 0.47417 | 0.47417 | 0.0 | 2.12 Comm | 0.3679 | 0.3679 | 0.3679 | 0.0 | 1.65 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.01 Other | | 1.029 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677006 -491.65189 -491.65189 153.95247 -955.00029 729.35127 687.50644 -491.65189 0 1677100 -491.65312 -491.65312 9.0055058 4.841364 21.606549 0.56860471 -491.65312 0 1677200 -491.65312 -491.65312 -0.52604132 0.34411362 -1.1370489 -0.78518873 -491.65312 0 1677300 -491.65312 -491.65312 -0.48186131 -2.0804125 1.0833328 -0.44850419 -491.65312 0 1677400 -491.65312 -491.65312 0.41616997 0.26676671 0.50742826 0.47431494 -491.65312 0 1677500 -491.65312 -491.65312 -0.00066991738 -0.0074874414 -0.0039962767 0.009473966 -491.65312 0 1677600 -491.65312 -491.65312 -0.00015376243 -0.00040423054 -0.00033312086 0.0002760641 -491.65312 0 1677700 -491.65312 -491.65312 -3.8549515e-06 -5.0540529e-06 -4.6706264e-06 -1.8401752e-06 -491.65312 0 1677800 -491.65312 -491.65312 7.8281105e-09 1.775621e-08 1.171851e-08 -5.9903884e-09 -491.65312 0 Loop time of 20.974 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.651892355 -491.653121456 -491.653121456 Force two-norm initial, final = 1.11123 2.10581e-11 Force max component initial, final = 0.755782 1.40586e-11 Final line search alpha, max atom move = 1 1.40586e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.029 | 19.029 | 19.029 | 0.0 | 90.73 Neigh | 0.40553 | 0.40553 | 0.40553 | 0.0 | 1.93 Comm | 0.39506 | 0.39506 | 0.39506 | 0.0 | 1.88 Output | 0.016634 | 0.016634 | 0.016634 | 0.0 | 0.08 Modify | 0.014076 | 0.014076 | 0.014076 | 0.0 | 0.07 Other | | 1.113 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 1677800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677800 -491.57817 -491.57817 160.90424 -867.15542 630.18449 719.68366 -491.57817 0 1677900 -491.57944 -491.57944 0.6080818 12.275347 -6.7074317 -3.7436699 -491.57944 0 1678000 -491.57944 -491.57944 0.91250961 0.96895554 2.2058942 -0.43732087 -491.57944 0 1678100 -491.57944 -491.57944 -0.19502019 -0.08509255 -0.43619578 -0.063772241 -491.57944 0 1678200 -491.57944 -491.57944 -0.021451477 0.019342964 0.04835485 -0.13205224 -491.57944 0 1678300 -491.57944 -491.57944 -6.1687353e-05 -0.00010816757 -0.00013446121 5.756672e-05 -491.57944 0 1678400 -491.57944 -491.57944 1.3884582e-06 -1.8020087e-06 -3.5052403e-06 9.4726235e-06 -491.57944 0 1678500 -491.57944 -491.57944 9.2135421e-09 -2.8380192e-08 2.1151988e-08 3.486883e-08 -491.57944 0 1678596 -491.57944 -491.57944 -2.1984913e-10 -1.2836435e-09 -9.7619319e-10 1.6002893e-09 -491.57944 0 Loop time of 21.1293 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 = -491.578171011 -491.579443151 -491.579443151 Force two-norm initial, final = 1.04036 2.98223e-12 Force max component initial, final = 0.686321 1.26645e-12 Final line search alpha, max atom move = 1 1.26645e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.386 | 19.386 | 19.386 | 0.0 | 91.75 Neigh | 0.39408 | 0.39408 | 0.39408 | 0.0 | 1.87 Comm | 0.46499 | 0.46499 | 0.46499 | 0.0 | 2.20 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.014105 | 0.014105 | 0.014105 | 0.0 | 0.07 Other | | 0.8694 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 1678596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678596 -491.51034 -491.51034 147.15202 -734.33042 511.32722 664.45925 -491.51034 0 1678600 -491.51101 -491.51101 62.765143 -241.60542 -127.08781 556.98866 -491.51101 0 1678700 -491.51139 -491.51139 1.7061681 -5.1335947 -1.2934223 11.545521 -491.51139 0 1678800 -491.51139 -491.51139 -1.6065538 0.5630056 -0.93147805 -4.451189 -491.51139 0 1678900 -491.51139 -491.51139 -0.79922753 -0.48493527 -0.92640658 -0.98634075 -491.51139 0 1679000 -491.51139 -491.51139 0.010346922 0.0119809 0.038851184 -0.019791317 -491.51139 0 1679100 -491.51139 -491.51139 0.00023633311 0.00016797545 0.0002401117 0.00030091218 -491.51139 0 1679200 -491.51139 -491.51139 1.6454451e-05 1.7836421e-05 1.7945249e-05 1.3581684e-05 -491.51139 0 1679300 -491.51139 -491.51139 5.0998138e-07 2.6819105e-06 -1.1670677e-06 1.5101372e-08 -491.51139 0 1679374 -491.51139 -491.51139 -3.8102996e-08 1.2186289e-08 -8.7270805e-09 -1.177682e-07 -491.51139 0 Loop time of 20.8763 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.510339076 -491.511388461 -491.511388461 Force two-norm initial, final = 0.900375 1.07607e-10 Force max component initial, final = 0.581247 9.32095e-11 Final line search alpha, max atom move = 1 9.32095e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.952 | 18.952 | 18.952 | 0.0 | 90.78 Neigh | 0.41418 | 0.41418 | 0.41418 | 0.0 | 1.98 Comm | 0.36139 | 0.36139 | 0.36139 | 0.0 | 1.73 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.014075 | 0.014075 | 0.014075 | 0.0 | 0.07 Other | | 1.134 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679374 -491.45558 -491.45558 118.81184 -562.22229 379.82115 538.83667 -491.45558 0 1679400 -491.45621 -491.45621 -168.13594 -240.98593 -195.62151 -67.800387 -491.45621 0 1679500 -491.45626 -491.45626 -0.081522968 0.070021582 0.66218147 -0.97677196 -491.45626 0 1679600 -491.45626 -491.45626 0.24734978 0.1172144 -0.085637053 0.71047199 -491.45626 0 1679700 -491.45626 -491.45626 -0.0087848837 0.0195815 0.016802538 -0.06273869 -491.45626 0 1679800 -491.45626 -491.45626 -0.00045906873 2.8599953e-05 -0.00057236854 -0.00083343761 -491.45626 0 1679900 -491.45626 -491.45626 -1.6246066e-07 1.9608548e-06 3.8505348e-07 -2.8332903e-06 -491.45626 0 1680000 -491.45626 -491.45626 1.9937351e-06 2.2206886e-06 1.7188681e-06 2.0416486e-06 -491.45626 0 1680100 -491.45626 -491.45626 -3.4573955e-08 -7.1847172e-09 4.3559885e-10 -9.6972747e-08 -491.45626 0 1680162 -491.45626 -491.45626 -6.3362469e-09 -1.0128351e-08 -1.400449e-08 5.1241e-09 -491.45626 0 Loop time of 21.1363 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.455582351 -491.456257988 -491.456257988 Force two-norm initial, final = 0.701178 1.57536e-11 Force max component initial, final = 0.445055 1.10853e-11 Final line search alpha, max atom move = 1 1.10853e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.354 | 19.354 | 19.354 | 0.0 | 91.57 Neigh | 0.38677 | 0.38677 | 0.38677 | 0.0 | 1.83 Comm | 0.35391 | 0.35391 | 0.35391 | 0.0 | 1.67 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.01 Other | | 1.04 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 1680162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680162 -491.41891 -491.41891 79.600406 -364.40359 242.99548 360.20933 -491.41891 0 1680200 -491.41921 -491.41921 -26.212772 -56.222037 -28.967651 6.5513712 -491.41921 0 1680300 -491.41922 -491.41922 0.33552366 1.3862619 -0.6961531 0.31646215 -491.41922 0 1680400 -491.41922 -491.41922 -0.00066472408 0.014574425 0.041894337 -0.058462934 -491.41922 0 1680500 -491.41922 -491.41922 -0.00059382454 -0.00027168391 -0.0006820975 -0.0008276922 -491.41922 0 1680600 -491.41922 -491.41922 2.2899802e-06 6.8309794e-06 -4.1998958e-06 4.2388569e-06 -491.41922 0 1680700 -491.41922 -491.41922 2.6403974e-08 2.3750864e-08 3.15056e-08 2.3955458e-08 -491.41922 0 1680800 -491.41922 -491.41922 7.9436113e-09 1.7835714e-08 -4.7313544e-09 1.0726474e-08 -491.41922 0 1680822 -491.41922 -491.41922 6.2154161e-10 6.5460802e-09 -1.6889752e-09 -2.9924801e-09 -491.41922 0 Loop time of 17.8908 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.418914455 -491.419219834 -491.419219834 Force two-norm initial, final = 0.459563 1.58039e-11 Force max component initial, final = 0.288482 5.18313e-12 Final line search alpha, max atom move = 1 5.18313e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.258 | 16.258 | 16.258 | 0.0 | 90.87 Neigh | 0.29765 | 0.29765 | 0.29765 | 0.0 | 1.66 Comm | 0.46931 | 0.46931 | 0.46931 | 0.0 | 2.62 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.017859 | 0.017859 | 0.017859 | 0.0 | 0.10 Other | | 0.8476 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 1680822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680822 -491.40339 -491.40339 33.482119 -151.14624 99.106043 152.48655 -491.40339 0 1680900 -491.40345 -491.40345 -1.2727117 0.95941317 -1.4102251 -3.3673233 -491.40345 0 1681000 -491.40345 -491.40345 0.46983967 -0.89565949 3.6762964 -1.3711179 -491.40345 0 1681100 -491.40345 -491.40345 1.3250614 0.68286941 1.2051082 2.0872066 -491.40345 0 1681200 -491.40345 -491.40345 0.028216969 0.15490208 -0.19567933 0.12542816 -491.40345 0 1681300 -491.40345 -491.40345 -0.003105553 0.0026430924 0.0037046196 -0.015664371 -491.40345 0 1681400 -491.40345 -491.40345 0.0085242376 -0.0048257162 0.017124593 0.013273836 -491.40345 0 1681500 -491.40345 -491.40345 -0.00039899868 -0.00042579538 -0.00040159872 -0.00036960195 -491.40345 0 1681600 -491.40345 -491.40345 -2.243275e-08 4.2459507e-08 7.4346988e-08 -1.8410475e-07 -491.40345 0 1681659 -491.40345 -491.40345 -1.6471249e-09 -2.1617037e-09 2.5295725e-09 -5.3092435e-09 -491.40345 0 Loop time of 19.9665 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.40338566 -491.403446975 -491.403446975 Force two-norm initial, final = 0.192374 6.74795e-12 Force max component initial, final = 0.120722 4.20321e-12 Final line search alpha, max atom move = 1 4.20321e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.494 | 18.494 | 18.494 | 0.0 | 92.62 Neigh | 0.088771 | 0.088771 | 0.088771 | 0.0 | 0.44 Comm | 0.38295 | 0.38295 | 0.38295 | 0.0 | 1.92 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.01 Other | | 0.9986 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681659 -491.41017 -491.41017 -13.550049 67.562457 -43.604699 -64.607906 -491.41017 0 1681700 -491.41019 -491.41019 -0.93857836 0.051040331 5.6814533 -8.5482287 -491.41019 0 1681800 -491.41019 -491.41019 -1.8949377 -0.29838807 -1.2855 -4.100925 -491.41019 0 1681900 -491.41019 -491.41019 -0.89151044 0.35349105 -0.3728513 -2.6551711 -491.41019 0 1682000 -491.41019 -491.41019 -0.57027188 -0.48868891 -0.55661674 -0.66551 -491.41019 0 1682096 -491.41019 -491.41019 0.00025459754 -0.014220025 0.021477181 -0.0064933626 -491.41019 0 Loop time of 9.36544 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.410169852 -491.410187914 -491.410187914 Force two-norm initial, final = 0.0852018 2.14304e-05 Force max component initial, final = 0.0534897 1.70038e-05 Final line search alpha, max atom move = 1 1.70038e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5668 | 8.5668 | 8.5668 | 0.0 | 91.47 Neigh | 0.1348 | 0.1348 | 0.1348 | 0.0 | 1.44 Comm | 0.19513 | 0.19513 | 0.19513 | 0.0 | 2.08 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.01 Other | | 0.4676 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 Neighbor list builds = 17 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 : 1682096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682096 -491.43873 -491.43873 -60.577213 279.75981 -185.14424 -276.3472 -491.43873 0 1682100 -491.43884 -491.43884 100.70121 92.768536 -16.047348 225.38245 -491.43884 0 1682200 -491.43891 -491.43891 -1.3380855 -5.4595311 3.2091042 -1.7638296 -491.43891 0 1682300 -491.43891 -491.43891 0.18833772 0.31062842 -0.047458522 0.30184325 -491.43891 0 1682400 -491.43891 -491.43891 0.0013728479 0.0010348344 0.0019259482 0.0011577611 -491.43891 0 1682500 -491.43891 -491.43891 -4.5206842e-05 -0.00021342262 -0.00025080687 0.00032860897 -491.43891 0 1682600 -491.43891 -491.43891 -6.6222919e-09 -2.4285264e-08 2.2988774e-10 4.1885008e-09 -491.43891 0 1682628 -491.43891 -491.43891 1.758269e-08 2.9821686e-08 2.7994714e-08 -5.0683293e-09 -491.43891 0 Loop time of 11.4556 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.438729087 -491.438914239 -491.438914239 Force two-norm initial, final = 0.352454 3.43245e-11 Force max component initial, final = 0.221486 2.36068e-11 Final line search alpha, max atom move = 1 2.36068e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.409 | 10.409 | 10.409 | 0.0 | 90.87 Neigh | 0.1771 | 0.1771 | 0.1771 | 0.0 | 1.55 Comm | 0.1973 | 0.1973 | 0.1973 | 0.0 | 1.72 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.01 Other | | 0.6704 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682628 -491.48672 -491.48672 -97.113623 486.32227 -319.2731 -458.39005 -491.48672 0 1682700 -491.48722 -491.48722 9.4864325 16.354395 8.2162581 3.8886442 -491.48722 0 1682800 -491.48723 -491.48723 0.057140356 0.74180661 -0.46975434 -0.1006312 -491.48723 0 1682900 -491.48723 -491.48723 -0.14344101 0.26087534 -0.10082725 -0.59037112 -491.48723 0 1683000 -491.48723 -491.48723 -0.038456703 -0.047844557 -0.029900863 -0.03762469 -491.48723 0 1683100 -491.48723 -491.48723 -9.0531665e-06 -1.7848491e-05 -1.109318e-05 1.7821715e-06 -491.48723 0 1683200 -491.48723 -491.48723 5.1230358e-09 -1.3390325e-08 8.3170391e-09 2.0442394e-08 -491.48723 0 1683300 -491.48723 -491.48723 1.1248754e-09 -3.4180223e-08 1.3669579e-08 2.388527e-08 -491.48723 0 1683305 -491.48723 -491.48723 -3.2802878e-09 -8.5525206e-09 1.9706118e-08 -2.099446e-08 -491.48723 0 Loop time of 14.6829 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.486720356 -491.487228428 -491.487228428 Force two-norm initial, final = 0.599615 2.46746e-11 Force max component initial, final = 0.385008 1.66217e-11 Final line search alpha, max atom move = 1 1.66217e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.404 | 13.404 | 13.404 | 0.0 | 91.29 Neigh | 0.24014 | 0.24014 | 0.24014 | 0.0 | 1.64 Comm | 0.30105 | 0.30105 | 0.30105 | 0.0 | 2.05 Output | 0.008575 | 0.008575 | 0.008575 | 0.0 | 0.06 Modify | 0.009727 | 0.009727 | 0.009727 | 0.0 | 0.07 Other | | 0.7189 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683305 -491.5499 -491.5499 -133.84824 654.60992 -446.98522 -609.16942 -491.5499 0 1683400 -491.55079 -491.55079 0.022442525 -0.27165423 -6.8724707 7.2114525 -491.55079 0 1683500 -491.55079 -491.55079 -0.042357352 -1.3388274 0.4495238 0.76223152 -491.55079 0 1683600 -491.55079 -491.55079 -0.47702283 -0.42838914 -1.18047 0.17779067 -491.55079 0 1683700 -491.55079 -491.55079 0.070554029 0.070489435 0.045824706 0.095347946 -491.55079 0 1683800 -491.55079 -491.55079 -0.015148713 -0.016213667 -0.025220358 -0.004012113 -491.55079 0 1683835 -491.55079 -491.55079 -0.00080348931 -0.00082462032 -0.00062714117 -0.00095870643 -491.55079 0 Loop time of 11.5409 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.549897117 -491.550788453 -491.550788453 Force two-norm initial, final = 0.80818 1.47867e-06 Force max component initial, final = 0.518207 7.58999e-07 Final line search alpha, max atom move = 1 7.58999e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 92.33 Neigh | 0.2116 | 0.2116 | 0.2116 | 0.0 | 1.83 Comm | 0.20315 | 0.20315 | 0.20315 | 0.0 | 1.76 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.01 Other | | 0.4688 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683835 -491.62195 -491.62195 -148.85659 803.44662 -567.45527 -682.56111 -491.62195 0 1683900 -491.6231 -491.6231 -3.9170761 -7.8536724 -9.8722175 5.9746617 -491.6231 0 1684000 -491.62312 -491.62312 -0.91978858 -1.8611552 0.079793992 -0.97800456 -491.62312 0 1684100 -491.62312 -491.62312 0.031977472 -0.11526321 -0.043640218 0.25483584 -491.62312 0 1684200 -491.62312 -491.62312 -0.00054898447 -0.00029545272 -0.00076195822 -0.00058954246 -491.62312 0 1684300 -491.62312 -491.62312 -3.8579822e-08 1.3381034e-06 8.1136529e-07 -2.2652081e-06 -491.62312 0 1684366 -491.62312 -491.62312 6.0884944e-10 2.9088336e-10 -5.2553183e-09 6.7909833e-09 -491.62312 0 Loop time of 11.6284 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 = -491.621946612 -491.623121279 -491.623121279 Force two-norm initial, final = 0.965716 9.87052e-12 Force max component initial, final = 0.635981 5.37601e-12 Final line search alpha, max atom move = 1 5.37601e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 89.99 Neigh | 0.39854 | 0.39854 | 0.39854 | 0.0 | 3.43 Comm | 0.26183 | 0.26183 | 0.26183 | 0.0 | 2.25 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.01 Other | | 0.5018 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1684366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684366 -491.69441 -491.69441 -149.4788 906.30532 -669.29912 -685.44261 -491.69441 0 1684400 -491.69558 -491.69558 65.041254 58.38036 124.01535 12.728056 -491.69558 0 1684500 -491.69565 -491.69565 3.6991219 3.6947353 1.1351935 6.2674368 -491.69565 0 1684600 -491.69565 -491.69565 0.36912399 -0.30106659 -0.11216559 1.5206042 -491.69565 0 1684700 -491.69565 -491.69565 0.041075939 0.044545636 0.053056916 0.025625265 -491.69565 0 1684749 -491.69565 -491.69565 0.00041043834 0.0053749978 -0.0038219694 -0.00032171339 -491.69565 0 Loop time of 8.65868 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 = -491.69440864 -491.695649839 -491.695649839 Force two-norm initial, final = 1.06025 5.31664e-06 Force max component initial, final = 0.717338 4.25242e-06 Final line search alpha, max atom move = 1 4.25242e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5388 | 7.5388 | 7.5388 | 0.0 | 87.07 Neigh | 0.57155 | 0.57155 | 0.57155 | 0.0 | 6.60 Comm | 0.15501 | 0.15501 | 0.15501 | 0.0 | 1.79 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.01 Other | | 0.3923 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 1684749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684749 -491.75686 -491.75686 -132.1113 956.20392 -758.84066 -593.69717 -491.75686 0 1684800 -491.75786 -491.75786 0.70304676 4.309484 -8.3119983 6.1116546 -491.75786 0 1684900 -491.75788 -491.75788 -4.6784597 -8.7561095 -1.4644048 -3.8148649 -491.75788 0 1685000 -491.75788 -491.75788 0.20330282 0.097568848 0.77982964 -0.26749002 -491.75788 0 1685100 -491.75788 -491.75788 0.051246222 0.056957737 0.049053051 0.047727877 -491.75788 0 1685200 -491.75788 -491.75788 -0.0067301506 0.014485554 -0.021016464 -0.013659542 -491.75788 0 1685218 -491.75788 -491.75788 -0.0016394379 -0.0018938814 0.015610717 -0.018635149 -491.75788 0 Loop time of 10.3419 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 = -491.756860471 -491.757884239 -491.757884239 Force two-norm initial, final = 1.08622 2.16183e-05 Force max component initial, final = 0.756768 1.47497e-05 Final line search alpha, max atom move = 1 1.47497e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2796 | 9.2796 | 9.2796 | 0.0 | 89.73 Neigh | 0.44652 | 0.44652 | 0.44652 | 0.0 | 4.32 Comm | 0.20306 | 0.20306 | 0.20306 | 0.0 | 1.96 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.01 Other | | 0.4114 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685218 -491.79758 -491.79758 -79.941039 947.14778 -809.42463 -377.54626 -491.79758 0 1685300 -491.79817 -491.79817 1.061632 -1.0320666 3.7502761 0.46668658 -491.79817 0 1685400 -491.79817 -491.79817 -0.60444821 -0.24872197 -1.6193452 0.054722575 -491.79817 0 1685500 -491.79817 -491.79817 -0.50186841 -0.60262771 -1.3527961 0.44981855 -491.79817 0 1685600 -491.79817 -491.79817 0.17000707 0.17052383 0.14061709 0.1988803 -491.79817 0 1685658 -491.79817 -491.79817 0.021515024 0.22115276 -0.024272308 -0.13233538 -491.79817 0 Loop time of 9.62044 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.797578308 -491.798172847 -491.798172847 Force two-norm initial, final = 1.03566 0.000234856 Force max component initial, final = 0.749545 0.000174937 Final line search alpha, max atom move = 1 0.000174937 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7579 | 8.7579 | 8.7579 | 0.0 | 91.03 Neigh | 0.26488 | 0.26488 | 0.26488 | 0.0 | 2.75 Comm | 0.13631 | 0.13631 | 0.13631 | 0.0 | 1.42 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.01 Other | | 0.4601 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 1685658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685658 -491.80485 -491.80485 -17.219143 855.23658 -838.58003 -68.313983 -491.80485 0 1685700 -491.80512 -491.80512 -9.6885275 -8.7188547 -14.501395 -5.8453326 -491.80512 0 1685800 -491.80512 -491.80512 -1.9419195 2.2391422 -3.3907947 -4.6741062 -491.80512 0 1685900 -491.80512 -491.80512 -2.7474357 -0.20366215 -4.3751409 -3.663504 -491.80512 0 1686000 -491.80512 -491.80512 0.073644858 0.069764526 0.039606104 0.11156395 -491.80512 0 1686100 -491.80512 -491.80512 0.00037110839 0.00059038996 0.00095243939 -0.00042950418 -491.80512 0 1686172 -491.80512 -491.80512 2.3291946e-05 0.00037317785 -0.00052563096 0.00022232894 -491.80512 0 Loop time of 10.9603 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.804848792 -491.805120433 -491.805120433 Force two-norm initial, final = 0.949979 5.44899e-07 Force max component initial, final = 0.676779 4.1609e-07 Final line search alpha, max atom move = 1 4.1609e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.185 | 10.185 | 10.185 | 0.0 | 92.92 Neigh | 0.052081 | 0.052081 | 0.052081 | 0.0 | 0.48 Comm | 0.22591 | 0.22591 | 0.22591 | 0.0 | 2.06 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.01 Other | | 0.4961 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686172 -491.76908 -491.76908 74.212867 707.22937 -826.41089 341.82012 -491.76908 0 1686200 -491.76953 -491.76953 -19.094182 -20.767479 -23.247526 -13.267539 -491.76953 0 1686300 -491.76956 -491.76956 2.6092228 4.022453 2.9091309 0.8960845 -491.76956 0 1686400 -491.76956 -491.76956 -1.3751315 -1.2375572 -1.6236631 -1.2641744 -491.76956 0 1686500 -491.76956 -491.76956 0.53559263 0.1817544 1.0842015 0.34082198 -491.76956 0 1686600 -491.76956 -491.76956 0.096549864 0.14248794 0.085278868 0.061882785 -491.76956 0 1686700 -491.76956 -491.76956 -0.0039059592 0.0083782686 -0.012721691 -0.0073744551 -491.76956 0 1686800 -491.76956 -491.76956 7.11399e-06 -0.00017541911 0.00014166807 5.5093013e-05 -491.76956 0 1686900 -491.76956 -491.76956 8.2936361e-06 8.917375e-06 8.6227162e-06 7.3408171e-06 -491.76956 0 1686949 -491.76956 -491.76956 2.1982454e-07 -9.2027244e-07 1.7732335e-07 1.4024227e-06 -491.76956 0 Loop time of 16.8716 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 = -491.769077528 -491.76956099 -491.76956099 Force two-norm initial, final = 0.907746 1.34213e-09 Force max component initial, final = 0.653961 1.10972e-09 Final line search alpha, max atom move = 1 1.10972e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.307 | 15.307 | 15.307 | 0.0 | 90.72 Neigh | 0.27358 | 0.27358 | 0.27358 | 0.0 | 1.62 Comm | 0.43365 | 0.43365 | 0.43365 | 0.0 | 2.57 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.01 Other | | 0.8556 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 1686949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686949 -491.68495 -491.68495 178.62233 503.79253 -777.33516 809.40964 -491.68495 0 1687000 -491.68649 -491.68649 7.489778 18.054689 44.245505 -39.830861 -491.68649 0 1687100 -491.68656 -491.68656 -0.85419433 -4.6331628 3.3143627 -1.2437829 -491.68656 0 1687200 -491.68656 -491.68656 2.2939752 1.2868748 1.918347 3.6767037 -491.68656 0 1687300 -491.68656 -491.68656 -0.32952126 -0.60254869 -0.21933966 -0.16667544 -491.68656 0 1687400 -491.68656 -491.68656 0.082710775 0.11001267 0.14606043 -0.007940775 -491.68656 0 1687500 -491.68656 -491.68656 0.059100309 -0.10473998 0.067261164 0.21477974 -491.68656 0 1687532 -491.68656 -491.68656 -0.011654136 -0.035669938 0.056462417 -0.055754888 -491.68656 0 Loop time of 12.879 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 = -491.684954991 -491.686558379 -491.686558379 Force two-norm initial, final = 0.998988 7.18299e-05 Force max component initial, final = 0.640533 4.46996e-05 Final line search alpha, max atom move = 1 4.46996e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.577 | 11.577 | 11.577 | 0.0 | 89.89 Neigh | 0.4417 | 0.4417 | 0.4417 | 0.0 | 3.43 Comm | 0.27364 | 0.27364 | 0.27364 | 0.0 | 2.12 Output | 0.01261 | 0.01261 | 0.01261 | 0.0 | 0.10 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.01 Other | | 0.5731 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687532 -491.55309 -491.55309 276.9216 254.84589 -709.75358 1285.6725 -491.55309 0 1687600 -491.55671 -491.55671 49.010424 -13.143556 54.922657 105.25217 -491.55671 0 1687700 -491.55675 -491.55675 0.8711952 2.6120646 -0.89415136 0.89567238 -491.55675 0 1687800 -491.55675 -491.55675 0.32881373 0.057829343 0.16140033 0.76721152 -491.55675 0 1687900 -491.55675 -491.55675 -0.096005024 -0.14785899 -0.0008992591 -0.13925682 -491.55675 0 1688000 -491.55675 -491.55675 -0.0050394099 -0.00048106293 -0.012605026 -0.0020321409 -491.55675 0 1688100 -491.55675 -491.55675 -4.656327e-06 -1.6761897e-05 3.608922e-05 -3.3296303e-05 -491.55675 0 1688200 -491.55675 -491.55675 -5.7215726e-07 -5.1799605e-07 -4.8851361e-07 -7.0996214e-07 -491.55675 0 1688204 -491.55675 -491.55675 1.1145284e-06 9.5421255e-07 2.7780238e-07 2.1115703e-06 -491.55675 0 Loop time of 14.7713 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.553088115 -491.556747176 -491.556747176 Force two-norm initial, final = 1.23118 1.9191e-09 Force max component initial, final = 1.01753 1.67088e-09 Final line search alpha, max atom move = 1 1.67088e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.403 | 13.403 | 13.403 | 0.0 | 90.74 Neigh | 0.42838 | 0.42838 | 0.42838 | 0.0 | 2.90 Comm | 0.24972 | 0.24972 | 0.24972 | 0.0 | 1.69 Output | 0.012635 | 0.012635 | 0.012635 | 0.0 | 0.09 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.01 Other | | 0.6756 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688204 -491.38 -491.38 364.0396 -6.0572423 -621.05268 1719.2287 -491.38 0 1688300 -491.38618 -491.38618 4.6411911 20.715088 -56.792856 50.001342 -491.38618 0 1688400 -491.38623 -491.38623 1.5507436 3.2106511 0.97725489 0.46432484 -491.38623 0 1688500 -491.38623 -491.38623 0.46804686 -1.5413956 0.56168335 2.3838528 -491.38623 0 1688600 -491.38623 -491.38623 -1.0652546 -0.83888576 -1.0440484 -1.3128296 -491.38623 0 1688700 -491.38623 -491.38623 0.00028137589 7.3108918e-05 0.0015408367 -0.00076981792 -491.38623 0 1688800 -491.38623 -491.38623 3.4510158e-05 0.00022849699 0.00016609193 -0.00029105845 -491.38623 0 1688900 -491.38623 -491.38623 -1.736056e-07 -1.9539713e-06 1.5355184e-06 -1.0236391e-07 -491.38623 0 1689000 -491.38623 -491.38623 -7.233102e-09 -6.140389e-09 -8.6714517e-09 -6.8874653e-09 -491.38623 0 1689036 -491.38623 -491.38623 8.5007308e-09 1.6359358e-08 9.8871366e-09 -7.4430247e-10 -491.38623 0 Loop time of 18.613 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.380003206 -491.386234945 -491.386234945 Force two-norm initial, final = 1.52071 1.61125e-11 Force max component initial, final = 1.36087 1.29528e-11 Final line search alpha, max atom move = 1 1.29528e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.828 | 16.828 | 16.828 | 0.0 | 90.41 Neigh | 0.64956 | 0.64956 | 0.64956 | 0.0 | 3.49 Comm | 0.37324 | 0.37324 | 0.37324 | 0.0 | 2.01 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 0.01 Other | | 0.76 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689036 -491.17653 -491.17653 436.79854 -241.72349 -523.4063 2075.5254 -491.17653 0 1689100 -491.18501 -491.18501 -30.979752 -25.112874 -67.848272 0.021889064 -491.18501 0 1689200 -491.18521 -491.18521 0.40615293 0.8287067 -0.47095607 0.86070815 -491.18521 0 1689300 -491.18521 -491.18521 -0.26407061 0.22116311 -0.4677089 -0.54566605 -491.18521 0 1689400 -491.18521 -491.18521 0.061458059 0.043345557 0.075049358 0.065979263 -491.18521 0 1689500 -491.18521 -491.18521 -0.0016745175 0.011789042 0.00084152203 -0.017654117 -491.18521 0 1689600 -491.18521 -491.18521 -0.00048792999 0.0013924124 -7.5520236e-05 -0.0027806821 -491.18521 0 1689602 -491.18521 -491.18521 0.00064085086 0.00074974545 0.00049129686 0.00068151025 -491.18521 0 Loop time of 12.8481 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.176527937 -491.18521142 -491.18521142 Force two-norm initial, final = 1.79444 9.60275e-07 Force max component initial, final = 1.64324 5.93831e-07 Final line search alpha, max atom move = 1 5.93831e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.486 | 11.486 | 11.486 | 0.0 | 89.40 Neigh | 0.45561 | 0.45561 | 0.45561 | 0.0 | 3.55 Comm | 0.21229 | 0.21229 | 0.21229 | 0.0 | 1.65 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.01 Other | | 0.6925 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689602 -490.95538 -490.95538 485.7851 -440.05059 -421.47598 2318.8819 -490.95538 0 1689700 -490.96569 -490.96569 10.791755 7.3886601 18.338877 6.6477276 -490.96569 0 1689800 -490.96579 -490.96579 -3.5335505 -5.0924158 -3.1096498 -2.3985861 -490.96579 0 1689900 -490.96579 -490.96579 -1.0829888 -3.3763953 -1.5808498 1.7082788 -490.96579 0 1690000 -490.96579 -490.96579 -0.017614149 -0.087132206 0.010281113 0.024008646 -490.96579 0 1690100 -490.96579 -490.96579 -0.0018697053 0.0044636765 -0.0041586883 -0.0059141042 -490.96579 0 1690200 -490.96579 -490.96579 -1.8402252e-05 -3.6170138e-05 -1.4771444e-05 -4.2651742e-06 -490.96579 0 1690300 -490.96579 -490.96579 -8.8105006e-08 -8.3117426e-08 -1.0023595e-07 -8.0961638e-08 -490.96579 0 1690384 -490.96579 -490.96579 -1.9336742e-08 -7.6226953e-09 -3.1748743e-08 -1.8638789e-08 -490.96579 0 Loop time of 17.8155 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.955380944 -490.965789199 -490.965789199 Force two-norm initial, final = 1.99601 4.19499e-11 Force max component initial, final = 1.83639 2.51511e-11 Final line search alpha, max atom move = 1 2.51511e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.788 | 15.788 | 15.788 | 0.0 | 88.62 Neigh | 0.71807 | 0.71807 | 0.71807 | 0.0 | 4.03 Comm | 0.34771 | 0.34771 | 0.34771 | 0.0 | 1.95 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.014054 | 0.014054 | 0.014054 | 0.0 | 0.08 Other | | 0.9472 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690384 -490.72898 -490.72898 499.7859 -583.56724 -339.4664 2422.3913 -490.72898 0 1690400 -490.73814 -490.73814 176.01879 19.448545 234.25093 274.35689 -490.73814 0 1690500 -490.74001 -490.74001 -24.593244 -14.477356 -24.243457 -35.058921 -490.74001 0 1690600 -490.74003 -490.74003 1.2472382 -2.3216326 3.9698472 2.0935001 -490.74003 0 1690700 -490.74003 -490.74003 -0.1363553 -0.27660431 0.18773521 -0.32019679 -490.74003 0 1690800 -490.74003 -490.74003 0.032990436 0.10336915 0.070395877 -0.074793714 -490.74003 0 1690900 -490.74003 -490.74003 6.8295853e-06 0.0001286123 0.00019681707 -0.00030494061 -490.74003 0 1691000 -490.74003 -490.74003 4.5728886e-07 -7.7048502e-07 5.5075733e-07 1.5915943e-06 -490.74003 0 1691100 -490.74003 -490.74003 -2.2995586e-09 5.3619889e-09 -8.9543371e-09 -3.3063276e-09 -490.74003 0 1691113 -490.74003 -490.74003 -1.9515544e-08 -2.1999921e-08 -3.0144956e-08 -6.4017556e-09 -490.74003 0 Loop time of 14.906 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.728976032 -490.740032015 -490.740032015 Force two-norm initial, final = 2.09183 3.12167e-11 Force max component initial, final = 1.91893 2.38872e-11 Final line search alpha, max atom move = 1 2.38872e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.41 | 13.41 | 13.41 | 0.0 | 89.96 Neigh | 0.56529 | 0.56529 | 0.56529 | 0.0 | 3.79 Comm | 0.24139 | 0.24139 | 0.24139 | 0.0 | 1.62 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.022049 | 0.022049 | 0.022049 | 0.0 | 0.15 Other | | 0.6672 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691113 -490.50796 -490.50796 496.63573 -667.42791 -262.6069 2419.942 -490.50796 0 1691200 -490.51859 -490.51859 3.1158093 3.695267 -3.2729182 8.9250791 -490.51859 0 1691300 -490.51863 -490.51863 -0.77442661 -2.7246182 -3.4602855 3.8616239 -490.51863 0 1691400 -490.51863 -490.51863 -0.67793547 -0.85810593 -0.65417855 -0.52152193 -490.51863 0 1691500 -490.51863 -490.51863 -2.5558758 -4.0777866 -1.1821602 -2.4076806 -490.51863 0 1691600 -490.51863 -490.51863 0.010731867 -0.069902603 0.040655859 0.061442345 -490.51863 0 1691700 -490.51863 -490.51863 0.0022107102 0.0009809737 0.0040032174 0.0016479396 -490.51863 0 1691800 -490.51863 -490.51863 4.1857442e-05 3.1093659e-05 6.8490344e-05 2.5988322e-05 -490.51863 0 1691900 -490.51863 -490.51863 1.905532e-09 3.68057e-08 -2.5379179e-08 -5.7099259e-09 -490.51863 0 1692000 -490.51863 -490.51863 -2.74594e-08 -5.4218704e-08 4.5270919e-08 -7.3430415e-08 -490.51863 0 1692034 -490.51863 -490.51863 1.5105101e-09 3.5577426e-09 1.0313513e-08 -9.3397252e-09 -490.51863 0 Loop time of 15.5823 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.507962151 -490.518627993 -490.518627993 Force two-norm initial, final = 2.09684 1.16574e-11 Force max component initial, final = 1.91761 8.17495e-12 Final line search alpha, max atom move = 1 8.17495e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.135 | 14.135 | 14.135 | 0.0 | 90.71 Neigh | 0.36037 | 0.36037 | 0.36037 | 0.0 | 2.31 Comm | 0.34945 | 0.34945 | 0.34945 | 0.0 | 2.24 Output | 0.0086939 | 0.0086939 | 0.0086939 | 0.0 | 0.06 Modify | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 0.01 Other | | 0.7269 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 63 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692034 -490.30083 -490.30083 473.19121 -695.56591 -199.44945 2314.589 -490.30083 0 1692100 -490.31008 -490.31008 84.285199 88.903972 85.201263 78.750362 -490.31008 0 1692200 -490.31031 -490.31031 -0.92678375 -1.4162486 -0.64488255 -0.7192201 -490.31031 0 1692300 -490.31032 -490.31032 -0.1171148 0.051330828 -0.23395513 -0.16872008 -490.31032 0 1692400 -490.31032 -490.31032 6.3522787e-05 0.002838276 -0.0029070958 0.00025938813 -490.31032 0 1692500 -490.31032 -490.31032 0.00022233887 0.00020772087 0.00025645583 0.00020283992 -490.31032 0 1692600 -490.31032 -490.31032 -1.554024e-07 -1.8211198e-07 -1.8280081e-07 -1.0129441e-07 -490.31032 0 1692700 -490.31032 -490.31032 -6.3928438e-09 -9.4441454e-09 -5.9906954e-09 -3.7436907e-09 -490.31032 0 1692740 -490.31032 -490.31032 1.8057281e-09 3.1264322e-09 1.6858462e-10 2.1221675e-09 -490.31032 0 Loop time of 12.1004 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 = energy tolerance Energy initial, next-to-last, final = -490.30082569 -490.310316159 -490.310316159 Force two-norm initial, final = 2.01218 4.5943e-12 Force max component initial, final = 1.83472 2.47962e-12 Final line search alpha, max atom move = 1 2.47962e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 90.22 Neigh | 0.40196 | 0.40196 | 0.40196 | 0.0 | 3.32 Comm | 0.17687 | 0.17687 | 0.17687 | 0.0 | 1.46 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.01 Other | | 0.6032 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71114 ave 71114 max 71114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71114 Ave neighs/atom = 613.052 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692740 -490.11406 -490.11406 428.5583 -681.37235 -150.7188 2117.7661 -490.11406 0 1692800 -490.12163 -490.12163 -43.939008 -151.79555 -136.77523 156.75376 -490.12163 0 1692900 -490.12185 -490.12185 -5.873588 7.0516795 -12.765705 -11.906738 -490.12185 0 1693000 -490.12185 -490.12185 -0.22618755 -0.18689719 1.1217839 -1.6134494 -490.12185 0 1693100 -490.12185 -490.12185 -0.090303242 -0.18085215 0.013325601 -0.10338318 -490.12185 0 1693200 -490.12185 -490.12185 -0.14298969 -0.15324689 -0.17099431 -0.10472786 -490.12185 0 1693300 -490.12185 -490.12185 -0.00089985805 -0.002068654 -0.0092089492 0.0085780291 -490.12185 0 1693400 -490.12185 -490.12185 6.8349579e-05 -0.00076335295 0.0009309689 3.7432781e-05 -490.12185 0 1693500 -490.12185 -490.12185 1.6244625e-05 1.6232134e-05 1.668703e-05 1.5814712e-05 -490.12185 0 1693531 -490.12185 -490.12185 -2.1591856e-09 3.7740633e-08 -8.6527636e-09 -3.5565426e-08 -490.12185 0 Loop time of 13.6357 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.11406137 -490.121849132 -490.121849132 Force two-norm initial, final = 1.84838 8.23434e-11 Force max component initial, final = 1.67924 2.99409e-11 Final line search alpha, max atom move = 1 2.99409e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.184 | 12.184 | 12.184 | 0.0 | 89.35 Neigh | 0.49056 | 0.49056 | 0.49056 | 0.0 | 3.60 Comm | 0.29478 | 0.29478 | 0.29478 | 0.0 | 2.16 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0018137 | 0.0018137 | 0.0018137 | 0.0 | 0.01 Other | | 0.664 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71070 ave 71070 max 71070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71070 Ave neighs/atom = 612.672 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693531 -489.95225 -489.95225 375.48325 -620.07804 -109.41063 1855.9384 -489.95225 0 1693600 -489.95807 -489.95807 -12.403641 -28.444596 -5.5705337 -3.1957942 -489.95807 0 1693700 -489.95813 -489.95813 2.8366675 1.34266 13.314258 -6.1469153 -489.95813 0 1693800 -489.95814 -489.95814 3.5165268 3.2795321 7.1406583 0.12938991 -489.95814 0 1693900 -489.95814 -489.95814 0.040140241 -0.15831966 0.13994997 0.13879042 -489.95814 0 1694000 -489.95814 -489.95814 0.0040372245 -0.0079569547 0.0074103855 0.012658243 -489.95814 0 1694040 -489.95814 -489.95814 0.0030703495 0.0050907802 0.0022036978 0.0019165704 -489.95814 0 Loop time of 9.06647 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 = -489.952245969 -489.958138993 -489.958138993 Force two-norm initial, final = 1.62348 6.62734e-06 Force max component initial, final = 1.47207 4.03965e-06 Final line search alpha, max atom move = 1 4.03965e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8185 | 7.8185 | 7.8185 | 0.0 | 86.24 Neigh | 0.59629 | 0.59629 | 0.59629 | 0.0 | 6.58 Comm | 0.23121 | 0.23121 | 0.23121 | 0.0 | 2.55 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.01 Other | | 0.419 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71014 ave 71014 max 71014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71014 Ave neighs/atom = 612.19 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694040 -489.81861 -489.81861 312.50204 -530.84086 -78.381172 1546.7282 -489.81861 0 1694100 -489.82257 -489.82257 -13.198656 28.813728 -46.029596 -22.380101 -489.82257 0 1694200 -489.82265 -489.82265 3.4480653 -1.4943932 6.260028 5.578561 -489.82265 0 1694300 -489.82266 -489.82266 -0.13129263 -0.11505823 -0.27027325 -0.0085463917 -489.82266 0 1694400 -489.82266 -489.82266 -0.0031795417 -0.027095036 -0.024009446 0.041565857 -489.82266 0 1694500 -489.82266 -489.82266 -0.00014980403 -6.1654024e-05 -0.00022012517 -0.0001676329 -489.82266 0 1694600 -489.82266 -489.82266 -1.3081975e-06 -1.8894618e-06 -1.8895427e-06 -1.4558794e-07 -489.82266 0 1694700 -489.82266 -489.82266 3.6031979e-08 3.4033354e-08 5.1080613e-08 2.298197e-08 -489.82266 0 1694795 -489.82266 -489.82266 -1.9747331e-09 -6.2642798e-09 -3.8537628e-09 4.1938434e-09 -489.82266 0 Loop time of 12.8079 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 = -489.818606988 -489.822655692 -489.822655692 Force two-norm initial, final = 1.35535 7.45711e-12 Force max component initial, final = 1.22715 4.97181e-12 Final line search alpha, max atom move = 1 4.97181e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.731 | 11.731 | 11.731 | 0.0 | 91.59 Neigh | 0.23668 | 0.23668 | 0.23668 | 0.0 | 1.85 Comm | 0.29469 | 0.29469 | 0.29469 | 0.0 | 2.30 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.014002 | 0.014002 | 0.014002 | 0.0 | 0.11 Other | | 0.531 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 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 : 1694795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694795 -489.71532 -489.71532 241.44886 -421.0047 -55.007606 1200.3589 -489.71532 0 1694800 -489.71697 -489.71697 -103.11465 -2.5300068 -199.03064 -107.78331 -489.71697 0 1694900 -489.71774 -489.71774 3.1097365 -17.508111 15.823527 11.013794 -489.71774 0 1695000 -489.71775 -489.71775 3.4602705 2.8459491 5.1753112 2.3595513 -489.71775 0 1695100 -489.71775 -489.71775 -2.5530591 -2.0835999 -6.4275905 0.85201319 -489.71775 0 1695200 -489.71775 -489.71775 0.46039871 0.72009663 1.2781628 -0.61706329 -489.71775 0 1695300 -489.71775 -489.71775 0.0076354961 0.0096308867 -0.00077976461 0.014055366 -489.71775 0 1695400 -489.71775 -489.71775 0.00063442428 0.0041724792 -0.00088464342 -0.001384563 -489.71775 0 1695500 -489.71775 -489.71775 6.8688546e-07 -2.0972205e-05 1.1344935e-05 1.1687927e-05 -489.71775 0 1695600 -489.71775 -489.71775 6.6500027e-09 -6.6368812e-08 -6.7160028e-08 1.5347885e-07 -489.71775 0 1695700 -489.71775 -489.71775 -3.0977492e-08 -5.2535506e-08 -2.4917211e-08 -1.5479759e-08 -489.71775 0 1695800 -489.71775 -489.71775 -3.9407753e-09 -3.535523e-09 -1.1085566e-08 2.7987632e-09 -489.71775 0 1695871 -489.71775 -489.71775 1.6842231e-09 3.3636613e-09 2.6026874e-09 -9.1367947e-10 -489.71775 0 Loop time of 18.4495 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.71531978 -489.717754706 -489.717754706 Force two-norm initial, final = 1.05374 5.5175e-12 Force max component initial, final = 0.95256 2.67005e-12 Final line search alpha, max atom move = 1 2.67005e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.52 | 16.52 | 16.52 | 0.0 | 89.54 Neigh | 0.60006 | 0.60006 | 0.60006 | 0.0 | 3.25 Comm | 0.38735 | 0.38735 | 0.38735 | 0.0 | 2.10 Output | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.00 Modify | 0.0024669 | 0.0024669 | 0.0024669 | 0.0 | 0.01 Other | | 0.9388 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695871 -489.64381 -489.64381 165.90843 -297.62897 -36.493243 831.8475 -489.64381 0 1695900 -489.6449 -489.6449 22.996778 24.452712 22.039939 22.497684 -489.6449 0 1696000 -489.64499 -489.64499 -6.6921477 -3.0405093 -11.694083 -5.3418513 -489.64499 0 1696100 -489.64499 -489.64499 -0.46875472 -0.58394728 0.9366802 -1.7589971 -489.64499 0 1696200 -489.64499 -489.64499 -2.108111 -2.609848 -2.4244542 -1.2900307 -489.64499 0 1696300 -489.64499 -489.64499 0.001918787 -0.010319823 0.020948358 -0.0048721741 -489.64499 0 1696400 -489.64499 -489.64499 3.4040985e-05 0.00011452608 -0.00020232097 0.00018991785 -489.64499 0 1696500 -489.64499 -489.64499 2.2441291e-06 6.6622265e-06 5.7066262e-06 -5.6364654e-06 -489.64499 0 1696600 -489.64499 -489.64499 2.2306957e-07 3.7918811e-07 3.2524883e-08 2.574957e-07 -489.64499 0 1696700 -489.64499 -489.64499 6.7130856e-09 2.0250957e-09 -1.6578044e-08 3.4692205e-08 -489.64499 0 1696733 -489.64499 -489.64499 2.2638457e-08 1.7422157e-08 3.1844058e-08 1.8649156e-08 -489.64499 0 Loop time of 14.4348 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.643813724 -489.644992414 -489.644992414 Force two-norm initial, final = 0.731842 3.37293e-11 Force max component initial, final = 0.660243 2.52772e-11 Final line search alpha, max atom move = 1 2.52772e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.138 | 13.138 | 13.138 | 0.0 | 91.02 Neigh | 0.27022 | 0.27022 | 0.27022 | 0.0 | 1.87 Comm | 0.23936 | 0.23936 | 0.23936 | 0.0 | 1.66 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0019445 | 0.0019445 | 0.0019445 | 0.0 | 0.01 Other | | 0.7846 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 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 : 1696733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696733 -489.60492 -489.60492 92.280553 -159.49814 -18.277754 454.61755 -489.60492 0 1696800 -489.60528 -489.60528 8.3684864 33.745201 -17.181206 8.5414642 -489.60528 0 1696900 -489.60528 -489.60528 -0.087064545 -1.3452966 -0.27297128 1.3570743 -489.60528 0 1697000 -489.60528 -489.60528 -0.19564637 -0.59944052 0.62300433 -0.61050292 -489.60528 0 1697100 -489.60528 -489.60528 -0.0066806731 0.027444104 -0.040287583 -0.0071985397 -489.60528 0 1697200 -489.60528 -489.60528 -0.019514444 -0.019571158 -0.016366375 -0.0226058 -489.60528 0 1697275 -489.60528 -489.60528 0.00014886079 -0.00074869241 0.00067720885 0.00051806593 -489.60528 0 Loop time of 9.11131 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.60491768 -489.60528307 -489.60528307 Force two-norm initial, final = 0.399561 9.86058e-07 Force max component initial, final = 0.360878 5.94382e-07 Final line search alpha, max atom move = 1 5.94382e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3213 | 8.3213 | 8.3213 | 0.0 | 91.33 Neigh | 0.20252 | 0.20252 | 0.20252 | 0.0 | 2.22 Comm | 0.13899 | 0.13899 | 0.13899 | 0.0 | 1.53 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.447 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 1697275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697275 -489.59906 -489.59906 15.588534 -22.525552 -3.4214432 72.712598 -489.59906 0 1697300 -489.59908 -489.59908 1.7778448 5.4608306 0.19985966 -0.3271559 -489.59908 0 1697400 -489.59909 -489.59909 1.9781774 0.53772893 3.0301099 2.3666933 -489.59909 0 1697500 -489.59909 -489.59909 1.2597852 0.63302083 1.8021394 1.3441953 -489.59909 0 1697600 -489.59909 -489.59909 0.48271957 0.21337426 0.71101102 0.52377344 -489.59909 0 1697700 -489.59909 -489.59909 0.039394532 0.14413072 -0.054035425 0.028088303 -489.59909 0 1697800 -489.59909 -489.59909 -0.0033110604 0.00059042005 -0.0031060749 -0.0074175265 -489.59909 0 1697900 -489.59909 -489.59909 -9.862502e-06 2.9744961e-05 -3.9049428e-05 -2.0283039e-05 -489.59909 0 1698000 -489.59909 -489.59909 -2.1941085e-06 -2.365352e-06 -1.928661e-06 -2.2883125e-06 -489.59909 0 1698100 -489.59909 -489.59909 -4.2221447e-09 -3.308891e-08 -1.2040079e-08 3.2462555e-08 -489.59909 0 1698123 -489.59909 -489.59909 -6.4485231e-09 -2.3636147e-09 -1.1199327e-08 -5.7826281e-09 -489.59909 0 Loop time of 13.8936 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.599060358 -489.599088313 -489.599088313 Force two-norm initial, final = 0.0683128 1.15236e-11 Force max component initial, final = 0.0577238 8.89081e-12 Final line search alpha, max atom move = 1 8.89081e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.868 | 12.868 | 12.868 | 0.0 | 92.62 Neigh | 0.047581 | 0.047581 | 0.047581 | 0.0 | 0.34 Comm | 0.2078 | 0.2078 | 0.2078 | 0.0 | 1.50 Output | 0.0087175 | 0.0087175 | 0.0087175 | 0.0 | 0.06 Modify | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 0.01 Other | | 0.7597 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70926 ave 70926 max 70926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70926 Ave neighs/atom = 611.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698123 -489.62627 -489.62627 -66.624905 108.25571 8.6580811 -316.7885 -489.62627 0 1698200 -489.62645 -489.62645 -19.362982 -24.940299 -29.937351 -3.2112962 -489.62645 0 1698300 -489.62645 -489.62645 2.9485453 1.8635506 2.230363 4.7517225 -489.62645 0 1698400 -489.62646 -489.62646 0.17977259 -0.18727929 2.1589993 -1.4324022 -489.62646 0 1698500 -489.62646 -489.62646 0.43403621 -0.03926017 0.78873198 0.55263681 -489.62646 0 1698600 -489.62646 -489.62646 -0.14951821 -0.066111048 -0.14150969 -0.24093388 -489.62646 0 1698700 -489.62646 -489.62646 -4.9235413e-05 -8.6730873e-06 -2.6598929e-06 -0.00013637326 -489.62646 0 1698800 -489.62646 -489.62646 -1.7481301e-06 -2.1218334e-05 2.6322051e-05 -1.0348107e-05 -489.62646 0 1698900 -489.62646 -489.62646 7.3821757e-09 1.5623262e-08 -1.2506921e-08 1.9030186e-08 -489.62646 0 1698915 -489.62646 -489.62646 4.0137202e-08 7.8901366e-08 -1.6163771e-08 5.7674012e-08 -489.62646 0 Loop time of 13.2295 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.626270592 -489.626455252 -489.626455252 Force two-norm initial, final = 0.277751 7.98711e-11 Force max component initial, final = 0.25149 6.26327e-11 Final line search alpha, max atom move = 1 6.26327e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.961 | 11.961 | 11.961 | 0.0 | 90.41 Neigh | 0.2776 | 0.2776 | 0.2776 | 0.0 | 2.10 Comm | 0.22763 | 0.22763 | 0.22763 | 0.0 | 1.72 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.01 Other | | 0.7607 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698915 -489.6863 -489.6863 -133.94091 246.12689 26.078809 -674.02842 -489.6863 0 1699000 -489.6871 -489.6871 4.3468384 0.064352504 -0.70477347 13.680936 -489.6871 0 1699100 -489.68711 -489.68711 -1.1034491 -2.0285318 -4.5112115 3.2293961 -489.68711 0 1699200 -489.68711 -489.68711 0.46120247 1.0298379 0.44027596 -0.086506427 -489.68711 0 1699300 -489.68711 -489.68711 0.014366438 -0.25445773 -0.10767456 0.40523161 -489.68711 0 1699400 -489.68711 -489.68711 0.00083103895 0.0031314961 0.0020014802 -0.0026398595 -489.68711 0 1699500 -489.68711 -489.68711 1.3566561e-06 -5.3124319e-07 5.8273208e-06 -1.2261092e-06 -489.68711 0 1699600 -489.68711 -489.68711 6.2680892e-07 7.0493295e-08 -3.2533049e-07 2.1352639e-06 -489.68711 0 1699668 -489.68711 -489.68711 2.7226202e-08 1.2831622e-07 -1.2784411e-07 8.12065e-08 -489.68711 0 Loop time of 12.6164 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 = -489.686304645 -489.687111679 -489.687111679 Force two-norm initial, final = 0.594377 2.32942e-10 Force max component initial, final = 0.535065 1.01844e-10 Final line search alpha, max atom move = 1 1.01844e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.569 | 11.569 | 11.569 | 0.0 | 91.70 Neigh | 0.25787 | 0.25787 | 0.25787 | 0.0 | 2.04 Comm | 0.21989 | 0.21989 | 0.21989 | 0.0 | 1.74 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0016787 | 0.0016787 | 0.0016787 | 0.0 | 0.01 Other | | 0.5672 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 Neighbor list builds = 52 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 : 1699668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699668 -489.77841 -489.77841 -209.60468 364.97215 40.699188 -1034.4854 -489.77841 0 1699700 -489.78008 -489.78008 -61.923133 -134.3963 -39.500547 -11.872555 -489.78008 0 1699800 -489.78028 -489.78028 9.5048566 17.217194 1.7814674 9.5159079 -489.78028 0 1699900 -489.78028 -489.78028 0.3549183 0.84185167 1.0078996 -0.78499635 -489.78028 0 1700000 -489.78028 -489.78028 0.1405284 0.39747271 -0.075579105 0.099691596 -489.78028 0 1700100 -489.78028 -489.78028 0.0039643846 0.004256772 0.00092639318 0.0067099887 -489.78028 0 1700200 -489.78028 -489.78028 5.6442692e-08 -2.5689555e-07 3.1754596e-07 1.0867767e-07 -489.78028 0 1700229 -489.78028 -489.78028 -7.9809421e-08 8.0381893e-07 -1.299037e-06 2.5578985e-07 -489.78028 0 Loop time of 9.55864 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 = -489.778407676 -489.780284863 -489.780284863 Force two-norm initial, final = 0.907936 1.33694e-09 Force max component initial, final = 0.821122 1.03099e-09 Final line search alpha, max atom move = 1 1.03099e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4053 | 8.4053 | 8.4053 | 0.0 | 87.93 Neigh | 0.40164 | 0.40164 | 0.40164 | 0.0 | 4.20 Comm | 0.23918 | 0.23918 | 0.23918 | 0.0 | 2.50 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.00946 | 0.00946 | 0.00946 | 0.0 | 0.10 Other | | 0.5027 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70994 ave 70994 max 70994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70994 Ave neighs/atom = 612.017 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700229 -489.90141 -489.90141 -274.98336 470.19474 63.035982 -1358.1808 -489.90141 0 1700300 -489.9046 -489.9046 -24.674993 -43.391498 11.833556 -42.467038 -489.9046 0 1700400 -489.9047 -489.9047 -2.7792279 -1.8792524 -2.2728167 -4.1856148 -489.9047 0 1700500 -489.90471 -489.90471 -2.5645181 -5.1557537 2.204095 -4.7418955 -489.90471 0 1700600 -489.90471 -489.90471 -0.3574616 -0.078952017 -0.58300855 -0.41042423 -489.90471 0 1700700 -489.90471 -489.90471 0.011595821 -0.011046074 0.097131942 -0.051298404 -489.90471 0 1700800 -489.90471 -489.90471 8.8660586e-05 -0.00034652543 0.00036035861 0.00025214858 -489.90471 0 1700900 -489.90471 -489.90471 1.2961836e-05 8.2839662e-05 -8.1254477e-06 -3.5828706e-05 -489.90471 0 1701000 -489.90471 -489.90471 2.8832501e-08 4.0232617e-07 1.002918e-07 -4.1612047e-07 -489.90471 0 1701021 -489.90471 -489.90471 -1.2251017e-08 -3.702819e-08 -1.5043232e-08 1.5318371e-08 -489.90471 0 Loop time of 13.6382 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.901406857 -489.904708251 -489.904708251 Force two-norm initial, final = 1.19042 6.23921e-11 Force max component initial, final = 1.07788 2.93762e-11 Final line search alpha, max atom move = 1 2.93762e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.937 | 11.937 | 11.937 | 0.0 | 87.53 Neigh | 0.68354 | 0.68354 | 0.68354 | 0.0 | 5.01 Comm | 0.28615 | 0.28615 | 0.28615 | 0.0 | 2.10 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 0.01 Other | | 0.7288 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701021 -490.05337 -490.05337 -334.12918 556.69763 90.367987 -1649.4532 -490.05337 0 1701100 -490.05821 -490.05821 -6.0029082 -17.047287 -16.764775 15.803338 -490.05821 0 1701200 -490.05834 -490.05834 -1.1930414 -6.4427779 1.4021763 1.4614773 -490.05834 0 1701300 -490.05834 -490.05834 2.8082063 0.98671624 2.3171516 5.120751 -490.05834 0 1701400 -490.05834 -490.05834 -0.22898305 -0.13026963 -0.27421089 -0.28246862 -490.05834 0 1701500 -490.05834 -490.05834 0.0032892881 0.0055847853 0.00025146433 0.0040316145 -490.05834 0 1701600 -490.05834 -490.05834 -1.5948689e-05 8.9766651e-05 9.0602848e-05 -0.00022821557 -490.05834 0 1701654 -490.05834 -490.05834 7.2852185e-05 7.6519191e-05 0.00010820891 3.3828457e-05 -490.05834 0 Loop time of 10.9402 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.053366169 -490.058341086 -490.058341086 Force two-norm initial, final = 1.44315 1.10048e-07 Force max component initial, final = 1.30876 8.58422e-08 Final line search alpha, max atom move = 1 8.58422e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7427 | 9.7427 | 9.7427 | 0.0 | 89.05 Neigh | 0.47204 | 0.47204 | 0.47204 | 0.0 | 4.31 Comm | 0.27052 | 0.27052 | 0.27052 | 0.0 | 2.47 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.01 Other | | 0.4532 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71054 ave 71054 max 71054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71054 Ave neighs/atom = 612.534 Neighbor list builds = 100 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 : 1701654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701654 -490.23147 -490.23147 -387.40209 615.16638 124.8963 -1902.269 -490.23147 0 1701700 -490.23771 -490.23771 -165.86033 -65.057145 -129.02818 -303.49566 -490.23771 0 1701800 -490.23822 -490.23822 -19.868115 -9.8955356 -10.696388 -39.012423 -490.23822 0 1701900 -490.23822 -490.23822 -0.11134101 -1.5921888 -2.0701201 3.3282859 -490.23822 0 1702000 -490.23822 -490.23822 0.43418265 0.90593295 0.44194571 -0.045330699 -490.23822 0 1702100 -490.23822 -490.23822 0.53908884 1.010922 0.58192872 0.024415861 -490.23822 0 1702200 -490.23822 -490.23822 0.00032829189 0.0026427772 0.0010294306 -0.0026873321 -490.23822 0 1702259 -490.23822 -490.23822 0.00021005572 -0.0058653449 0.0013841631 0.0051113489 -490.23822 0 Loop time of 10.461 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.231468211 -490.238224197 -490.238224197 Force two-norm initial, final = 1.65914 6.38592e-06 Force max component initial, final = 1.50897 4.65041e-06 Final line search alpha, max atom move = 1 4.65041e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2077 | 9.2077 | 9.2077 | 0.0 | 88.02 Neigh | 0.44942 | 0.44942 | 0.44942 | 0.0 | 4.30 Comm | 0.18201 | 0.18201 | 0.18201 | 0.0 | 1.74 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.01 Other | | 0.6201 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71090 ave 71090 max 71090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71090 Ave neighs/atom = 612.845 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702259 -490.4316 -490.4316 -428.20313 639.65931 167.84409 -2092.1128 -490.4316 0 1702300 -490.43929 -490.43929 -102.57105 -267.8304 65.943091 -105.82583 -490.43929 0 1702400 -490.43999 -490.43999 13.455348 11.455372 38.652715 -9.7420421 -490.43999 0 1702500 -490.44001 -490.44001 3.665017 4.8743798 8.6819178 -2.5612467 -490.44001 0 1702600 -490.44001 -490.44001 0.58401576 0.70105206 0.40803735 0.64295787 -490.44001 0 1702700 -490.44001 -490.44001 0.085599735 0.051481583 0.13968758 0.06563004 -490.44001 0 1702800 -490.44001 -490.44001 0.015482038 0.010023036 0.032711245 0.003711833 -490.44001 0 1702900 -490.44001 -490.44001 0.00012531135 0.00061003548 0.00042409238 -0.00065819382 -490.44001 0 1702923 -490.44001 -490.44001 -0.00042508345 -0.00026272024 -0.00046489805 -0.00054763206 -490.44001 0 Loop time of 11.4506 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.431596012 -490.440011999 -490.440011999 Force two-norm initial, final = 1.819 7.84314e-07 Force max component initial, final = 1.65908 4.34351e-07 Final line search alpha, max atom move = 1 4.34351e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.129 | 10.129 | 10.129 | 0.0 | 88.46 Neigh | 0.59282 | 0.59282 | 0.59282 | 0.0 | 5.18 Comm | 0.25366 | 0.25366 | 0.25366 | 0.0 | 2.22 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.01 Other | | 0.4731 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702923 -490.64799 -490.64799 -456.64933 624.38358 219.05213 -2213.3837 -490.64799 0 1703000 -490.6576 -490.6576 3.4556016 33.53633 -13.8161 -9.3534249 -490.6576 0 1703100 -490.6577 -490.6577 -1.3670037 -2.8928081 -2.9783931 1.7701899 -490.6577 0 1703200 -490.6577 -490.6577 -0.27960087 1.0733853 -3.3706354 1.4584475 -490.6577 0 1703300 -490.6577 -490.6577 0.0043620813 0.069318884 -0.080078338 0.023845698 -490.6577 0 1703400 -490.6577 -490.6577 0.008817133 0.0052036488 0.011478215 0.009769535 -490.6577 0 1703500 -490.6577 -490.6577 0.00010368462 -0.00075442606 0.00079199078 0.00027348915 -490.6577 0 1703600 -490.6577 -490.6577 6.2465534e-07 -1.3976309e-06 5.6560596e-06 -2.3844627e-06 -490.6577 0 1703700 -490.6577 -490.6577 4.5334162e-08 6.7066254e-08 -3.9272547e-09 7.2863486e-08 -490.6577 0 1703751 -490.6577 -490.6577 2.5011116e-10 2.6295725e-08 -7.307377e-09 -1.8238014e-08 -490.6577 0 Loop time of 14.0478 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.647993011 -490.657697044 -490.657697044 Force two-norm initial, final = 1.91715 2.76509e-11 Force max component initial, final = 1.7547 2.08346e-11 Final line search alpha, max atom move = 1 2.08346e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.712 | 12.712 | 12.712 | 0.0 | 90.49 Neigh | 0.38342 | 0.38342 | 0.38342 | 0.0 | 2.73 Comm | 0.35435 | 0.35435 | 0.35435 | 0.0 | 2.52 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0018153 | 0.0018153 | 0.0018153 | 0.0 | 0.01 Other | | 0.5959 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703751 -490.87289 -490.87289 -465.17839 571.49421 284.239 -2251.2684 -490.87289 0 1703800 -490.88292 -490.88292 -41.404524 -8.19965 -22.632452 -93.381471 -490.88292 0 1703900 -490.88324 -490.88324 2.914924 1.0566895 4.2808211 3.4072614 -490.88324 0 1704000 -490.88324 -490.88324 -1.3006233 0.17802833 -0.41056636 -3.6693319 -490.88324 0 1704100 -490.88324 -490.88324 -0.15003916 0.10608072 -1.2258933 0.66969511 -490.88324 0 1704200 -490.88324 -490.88324 -0.019676228 0.092656324 -0.4789192 0.32723419 -490.88324 0 1704300 -490.88324 -490.88324 0.062262677 0.077932865 0.049705979 0.059149186 -490.88324 0 1704400 -490.88324 -490.88324 -0.051019298 -0.051303282 -0.052013622 -0.049740989 -490.88324 0 1704500 -490.88324 -490.88324 -0.0036643356 -0.0045524506 -0.0029940838 -0.0034464725 -490.88324 0 1704600 -490.88324 -490.88324 -1.8617925e-07 5.7800464e-07 -2.2560315e-07 -9.1093923e-07 -490.88324 0 1704700 -490.88324 -490.88324 -1.4207546e-07 -3.0308048e-07 -9.9929577e-08 -2.3216338e-08 -490.88324 0 1704800 -490.88324 -490.88324 4.153654e-08 7.1812117e-08 1.4511351e-08 3.8286152e-08 -490.88324 0 1704878 -490.88324 -490.88324 -3.0225069e-08 -4.2861803e-08 -5.7526195e-09 -4.2060785e-08 -490.88324 0 Loop time of 19.5424 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.872893477 -490.883241211 -490.883241211 Force two-norm initial, final = 1.94385 4.80814e-11 Force max component initial, final = 1.78415 3.39491e-11 Final line search alpha, max atom move = 1 3.39491e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.818 | 17.818 | 17.818 | 0.0 | 91.17 Neigh | 0.43225 | 0.43225 | 0.43225 | 0.0 | 2.21 Comm | 0.29257 | 0.29257 | 0.29257 | 0.0 | 1.50 Output | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.00 Modify | 0.0024872 | 0.0024872 | 0.0024872 | 0.0 | 0.01 Other | | 0.9967 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704878 -491.09649 -491.09649 -453.60906 466.62351 363.28589 -2190.7366 -491.09649 0 1704900 -491.10543 -491.10543 321.08877 709.7948 339.51834 -86.046823 -491.10543 0 1705000 -491.1066 -491.1066 2.0817382 -0.073691831 3.2237055 3.095201 -491.1066 0 1705100 -491.10661 -491.10661 -4.3942773 -7.726977 -0.93035967 -4.5254953 -491.10661 0 1705200 -491.10661 -491.10661 0.96875522 0.16775358 1.0344717 1.7040404 -491.10661 0 1705300 -491.10661 -491.10661 0.026968156 -0.031318217 -0.0080478301 0.12027052 -491.10661 0 1705400 -491.10661 -491.10661 0.0096650577 0.066905273 -0.0079589997 -0.0299511 -491.10661 0 1705500 -491.10661 -491.10661 -0.0002148931 -0.0053783254 -0.0020143038 0.00674795 -491.10661 0 1705600 -491.10661 -491.10661 3.454601e-05 0.0035322816 -0.0033166303 -0.0001120133 -491.10661 0 1705604 -491.10661 -491.10661 7.919137e-06 -4.9110443e-05 -3.9925294e-05 0.00011279315 -491.10661 0 Loop time of 12.2396 on 1 procs for 726 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 = -491.096488853 -491.106606404 -491.106606404 Force two-norm initial, final = 1.887 9.23379e-07 Force max component initial, final = 1.73561 2.34651e-07 Final line search alpha, max atom move = 1 2.34651e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.987 | 10.987 | 10.987 | 0.0 | 89.76 Neigh | 0.40276 | 0.40276 | 0.40276 | 0.0 | 3.29 Comm | 0.22648 | 0.22648 | 0.22648 | 0.0 | 1.85 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.01 Other | | 0.6215 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705604 -491.3072 -491.3072 -424.81976 297.75796 450.58685 -2022.8041 -491.3072 0 1705700 -491.31589 -491.31589 -7.4105667 29.386098 61.848834 -113.46663 -491.31589 0 1705800 -491.31608 -491.31608 1.45088 2.0409537 6.2417341 -3.9300479 -491.31608 0 1705900 -491.31609 -491.31609 8.9629428 -4.465258 24.568709 6.7853778 -491.31609 0 1706000 -491.31609 -491.31609 0.44743236 0.57453326 -1.2948783 2.0626421 -491.31609 0 1706100 -491.31609 -491.31609 0.0080825678 0.018401627 0.020839389 -0.014993313 -491.31609 0 1706200 -491.31609 -491.31609 0.005321382 0.002901402 0.0044604473 0.0086022966 -491.31609 0 1706300 -491.31609 -491.31609 0.00070938689 0.0015569387 0.00073475219 -0.00016353026 -491.31609 0 1706400 -491.31609 -491.31609 -1.8361146e-07 9.7668363e-07 2.270735e-06 -3.798253e-06 -491.31609 0 1706500 -491.31609 -491.31609 4.9638892e-08 3.8016871e-08 5.5013146e-08 5.5886661e-08 -491.31609 0 1706600 -491.31609 -491.31609 4.7710213e-08 4.5604585e-08 1.3621469e-08 8.3904585e-08 -491.31609 0 1706686 -491.31609 -491.31609 -2.2006707e-09 -2.0822748e-09 -1.1651232e-08 7.1314943e-09 -491.31609 0 Loop time of 16.1881 on 1 procs for 1082 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.307198788 -491.316089751 -491.316089751 Force two-norm initial, final = 1.74273 1.14864e-11 Force max component initial, final = 1.60208 9.22464e-12 Final line search alpha, max atom move = 1 9.22464e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.966 | 13.966 | 13.966 | 0.0 | 86.28 Neigh | 1.2134 | 1.2134 | 1.2134 | 0.0 | 7.50 Comm | 0.2885 | 0.2885 | 0.2885 | 0.0 | 1.78 Output | 0.0087442 | 0.0087442 | 0.0087442 | 0.0 | 0.05 Modify | 0.0022962 | 0.0022962 | 0.0022962 | 0.0 | 0.01 Other | | 0.7087 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 201 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706686 -491.49253 -491.49253 -370.61747 90.185861 546.09685 -1748.1351 -491.49253 0 1706700 -491.49802 -491.49802 143.42053 -326.73997 331.45526 425.54631 -491.49802 0 1706800 -491.49934 -491.49934 3.0872 15.188863 -9.0837328 3.1564699 -491.49934 0 1706900 -491.49935 -491.49935 2.3971403 -1.7146362 4.27722 4.628837 -491.49935 0 1707000 -491.49935 -491.49935 -0.56406894 -2.2235925 1.1707283 -0.63934265 -491.49935 0 1707100 -491.49935 -491.49935 0.18356425 0.51737786 0.26985656 -0.23654168 -491.49935 0 1707128 -491.49935 -491.49935 0.10480223 0.24034247 0.28165574 -0.20759152 -491.49935 0 Loop time of 5.94768 on 1 procs for 442 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 = -491.492528365 -491.499352974 -491.499352974 Force two-norm initial, final = 1.5257 0.000396913 Force max component initial, final = 1.38416 0.00022293 Final line search alpha, max atom move = 1 0.00022293 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2679 | 5.2679 | 5.2679 | 0.0 | 88.57 Neigh | 0.30311 | 0.30311 | 0.30311 | 0.0 | 5.10 Comm | 0.11955 | 0.11955 | 0.11955 | 0.0 | 2.01 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.02 Other | | 0.2559 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 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 : 1707128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707128 -491.64086 -491.64086 -299.00395 -152.65304 642.91464 -1387.2734 -491.64086 0 1707200 -491.64509 -491.64509 -13.252905 42.028548 9.5091983 -91.296462 -491.64509 0 1707300 -491.64525 -491.64525 -2.2694197 5.4164155 3.0156147 -15.240289 -491.64525 0 1707400 -491.64526 -491.64526 0.67168313 0.49048649 2.2292367 -0.70467384 -491.64526 0 1707500 -491.64526 -491.64526 0.13953646 0.39495563 0.92930912 -0.90565537 -491.64526 0 1707600 -491.64526 -491.64526 0.014132467 0.076491242 0.077910211 -0.11200405 -491.64526 0 1707700 -491.64526 -491.64526 0.0013884523 0.001513691 0.0016214513 0.0010302146 -491.64526 0 1707800 -491.64526 -491.64526 4.8972437e-05 6.3022403e-05 2.3501145e-05 6.0393763e-05 -491.64526 0 1707900 -491.64526 -491.64526 8.4140262e-07 8.9646641e-07 6.8006729e-07 9.4767415e-07 -491.64526 0 1708000 -491.64526 -491.64526 5.5087415e-10 -1.3401329e-08 1.7565372e-08 -2.5114207e-09 -491.64526 0 1708004 -491.64526 -491.64526 -2.2068092e-08 -3.7297729e-08 5.8478315e-09 -3.475438e-08 -491.64526 0 Loop time of 11.6346 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.640858038 -491.645257327 -491.645257327 Force two-norm initial, final = 1.27278 4.10173e-11 Force max component initial, final = 1.09818 2.95205e-11 Final line search alpha, max atom move = 1 2.95205e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 89.07 Neigh | 0.41613 | 0.41613 | 0.41613 | 0.0 | 3.58 Comm | 0.2089 | 0.2089 | 0.2089 | 0.0 | 1.80 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 0.02 Other | | 0.6446 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708004 -491.74378 -491.74378 -208.53528 -401.57983 730.75264 -954.77865 -491.74378 0 1708100 -491.74595 -491.74595 -4.2192527 0.12119831 -6.880085 -5.8988714 -491.74595 0 1708200 -491.74598 -491.74598 0.76303003 0.86241556 0.44227068 0.98440386 -491.74598 0 1708300 -491.74598 -491.74598 0.59490764 0.10422878 1.8608446 -0.18035048 -491.74598 0 1708400 -491.74598 -491.74598 -0.0068283002 0.0012389211 0.00090254106 -0.022626363 -491.74598 0 1708500 -491.74598 -491.74598 5.8079731e-06 2.9494028e-06 6.4940335e-06 7.9804828e-06 -491.74598 0 1708600 -491.74598 -491.74598 1.0296824e-08 -7.5001589e-07 4.0591145e-07 3.7499492e-07 -491.74598 0 1708700 -491.74598 -491.74598 3.5583525e-08 3.0661692e-08 3.6026565e-08 4.0062318e-08 -491.74598 0 1708774 -491.74598 -491.74598 -9.993935e-09 -1.3607076e-08 -7.4542578e-09 -8.9204711e-09 -491.74598 0 Loop time of 10.302 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.743779775 -491.74597788 -491.74597788 Force two-norm initial, final = 1.0366 1.77003e-11 Force max component initial, final = 0.755677 1.07698e-11 Final line search alpha, max atom move = 1 1.07698e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2094 | 9.2094 | 9.2094 | 0.0 | 89.39 Neigh | 0.39899 | 0.39899 | 0.39899 | 0.0 | 3.87 Comm | 0.23983 | 0.23983 | 0.23983 | 0.0 | 2.33 Output | 0.012654 | 0.012654 | 0.012654 | 0.0 | 0.12 Modify | 0.013875 | 0.013875 | 0.013875 | 0.0 | 0.13 Other | | 0.4273 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708774 -491.79798 -491.79798 -116.20683 -641.49349 797.49076 -504.61775 -491.79798 0 1708800 -491.79869 -491.79869 -7.6462672 -0.93373081 -22.244372 0.23930135 -491.79869 0 1708900 -491.79875 -491.79875 -0.84946574 -2.1553672 -0.5919742 0.19894419 -491.79875 0 1709000 -491.79875 -491.79875 0.80049845 -1.7746534 1.7862619 2.3898868 -491.79875 0 1709100 -491.79875 -491.79875 -0.018660855 -0.019768605 -0.044157008 0.0079430484 -491.79875 0 1709200 -491.79875 -491.79875 0.00042031724 -0.003459701 -0.0092748222 0.013995475 -491.79875 0 1709247 -491.79875 -491.79875 -1.9950682e-05 6.8344633e-06 6.7569408e-07 -6.7362204e-05 -491.79875 0 Loop time of 6.32182 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.797978959 -491.79875104 -491.79875104 Force two-norm initial, final = 0.913869 8.35456e-08 Force max component initial, final = 0.631114 5.33126e-08 Final line search alpha, max atom move = 1 5.33126e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5737 | 5.5737 | 5.5737 | 0.0 | 88.17 Neigh | 0.25834 | 0.25834 | 0.25834 | 0.0 | 4.09 Comm | 0.17538 | 0.17538 | 0.17538 | 0.0 | 2.77 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0091863 | 0.0091863 | 0.0091863 | 0.0 | 0.15 Other | | 0.305 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709247 -491.80631 -491.80631 -16.15512 -813.96065 837.92234 -72.427048 -491.80631 0 1709300 -491.80657 -491.80657 2.6320825 -7.4231613 16.060137 -0.7407277 -491.80657 0 1709400 -491.80658 -491.80658 2.7046482 3.541788 -0.025274327 4.597431 -491.80658 0 1709500 -491.80658 -491.80658 1.5895626 1.0418304 1.8591905 1.867667 -491.80658 0 1709600 -491.80658 -491.80658 -0.012705358 0.36706415 -0.39594859 -0.0092316322 -491.80658 0 1709700 -491.80658 -491.80658 -0.4299893 -0.57082887 -0.39107403 -0.32806501 -491.80658 0 1709800 -491.80658 -491.80658 -0.0096103715 0.00068464142 -0.037225507 0.0077097514 -491.80658 0 1709900 -491.80658 -491.80658 -0.010730192 -0.0095898381 -0.0064145203 -0.016186219 -491.80658 0 1710000 -491.80658 -491.80658 0.011204834 0.013796617 0.014145965 0.005671921 -491.80658 0 1710100 -491.80658 -491.80658 2.1217988e-07 6.9996404e-07 9.8726853e-07 -1.0506929e-06 -491.80658 0 1710129 -491.80658 -491.80658 5.2081086e-07 4.7354601e-07 6.5461854e-07 4.3426804e-07 -491.80658 0 Loop time of 11.4243 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.80631166 -491.806575844 -491.806575844 Force two-norm initial, final = 0.926908 7.83831e-10 Force max component initial, final = 0.663068 5.17831e-10 Final line search alpha, max atom move = 1 5.17831e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.507 | 10.507 | 10.507 | 0.0 | 91.97 Neigh | 0.13473 | 0.13473 | 0.13473 | 0.0 | 1.18 Comm | 0.18372 | 0.18372 | 0.18372 | 0.0 | 1.61 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.00 Modify | 0.010031 | 0.010031 | 0.010031 | 0.0 | 0.09 Other | | 0.5881 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 24 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 : 1710129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710129 -491.77684 -491.77684 65.242518 -932.83813 837.67106 290.89462 -491.77684 0 1710200 -491.77729 -491.77729 -3.3072489 -12.928596 4.2933786 -1.2865291 -491.77729 0 1710300 -491.7773 -491.7773 -1.0359721 -0.96512984 -1.5454063 -0.59738034 -491.7773 0 1710400 -491.7773 -491.7773 -0.030920528 -1.084346 -0.75440504 1.7459895 -491.7773 0 1710500 -491.7773 -491.7773 0.081118427 -0.028530496 0.33384122 -0.061955444 -491.7773 0 1710600 -491.7773 -491.7773 -0.0013340471 0.00100517 0.02394561 -0.028952921 -491.7773 0 1710700 -491.7773 -491.7773 -0.00028925543 -0.0016249818 0.0051902801 -0.0044330646 -491.7773 0 1710800 -491.7773 -491.7773 -3.0062986e-05 -0.00012172189 0.00013855801 -0.00010702507 -491.7773 0 1710900 -491.7773 -491.7773 -9.63739e-07 -9.0474085e-07 -1.0214656e-06 -9.6501057e-07 -491.7773 0 1711000 -491.7773 -491.7773 -1.4660178e-08 -7.0688662e-09 -3.7204943e-08 2.9327426e-10 -491.7773 0 1711032 -491.7773 -491.7773 -8.8199343e-09 -2.3154705e-08 -2.8474788e-08 2.5169691e-08 -491.7773 0 Loop time of 11.6902 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 = -491.776840866 -491.777296362 -491.777296362 Force two-norm initial, final = 1.02174 4.43699e-11 Force max component initial, final = 0.73817 2.25257e-11 Final line search alpha, max atom move = 1 2.25257e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.797 | 10.797 | 10.797 | 0.0 | 92.36 Neigh | 0.12215 | 0.12215 | 0.12215 | 0.0 | 1.04 Comm | 0.18687 | 0.18687 | 0.18687 | 0.0 | 1.60 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.001852 | 0.001852 | 0.001852 | 0.0 | 0.02 Other | | 0.582 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711032 -491.81501 -491.81501 -86.152303 5.697757 104.45437 -368.60903 -491.81501 0 1711100 -491.8153 -491.8153 -5.1811376 -6.128453 6.731142 -16.146102 -491.8153 0 1711200 -491.81531 -491.81531 2.1922029 3.4131296 1.3269164 1.8365628 -491.81531 0 1711300 -491.81531 -491.81531 -2.0241395 -2.8889615 -1.1519485 -2.0315085 -491.81531 0 1711400 -491.81531 -491.81531 -1.0148551 -1.180871 -1.1869395 -0.67675495 -491.81531 0 1711500 -491.81531 -491.81531 -0.075885443 -0.1473059 0.049279244 -0.12962967 -491.81531 0 1711600 -491.81531 -491.81531 -0.0023524787 0.0017337324 -0.0085053794 -0.00028578926 -491.81531 0 1711700 -491.81531 -491.81531 0.0064789545 -0.0018442233 0.013208933 0.0080721537 -491.81531 0 1711800 -491.81531 -491.81531 7.707523e-06 1.0579304e-05 3.8474125e-06 8.695852e-06 -491.81531 0 1711900 -491.81531 -491.81531 -4.3950158e-08 1.2142902e-07 -1.1793233e-07 -1.3534716e-07 -491.81531 0 1711908 -491.81531 -491.81531 -1.4207021e-07 -6.1944935e-08 -2.5450347e-07 -1.0976224e-07 -491.81531 0 Loop time of 11.7377 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.815008418 -491.815314336 -491.815314336 Force two-norm initial, final = 0.318915 2.2634e-10 Force max component initial, final = 0.291697 2.0138e-10 Final line search alpha, max atom move = 1 2.0138e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 89.78 Neigh | 0.41457 | 0.41457 | 0.41457 | 0.0 | 3.53 Comm | 0.24395 | 0.24395 | 0.24395 | 0.0 | 2.08 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 0.02 Other | | 0.5387 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711908 -491.76454 -491.76454 111.83026 -984.47966 834.56495 485.40548 -491.76454 0 1712000 -491.76533 -491.76533 -0.70284119 9.0339027 -15.428903 4.2864765 -491.76533 0 1712100 -491.76533 -491.76533 0.86803867 0.87983628 -1.2391516 2.9634313 -491.76533 0 1712200 -491.76533 -491.76533 -0.60856587 -0.58174772 -1.6142634 0.3703135 -491.76533 0 1712300 -491.76533 -491.76533 0.036585975 -0.42372156 0.39873151 0.13474797 -491.76533 0 1712400 -491.76533 -491.76533 -0.00011517938 0.0046606565 -0.00038321712 -0.0046229776 -491.76533 0 1712500 -491.76533 -491.76533 0.00060487688 0.0015025507 -0.0021066885 0.0024187684 -491.76533 0 1712554 -491.76533 -491.76533 0.00028823115 0.00095256226 0.00020604218 -0.00029391098 -491.76533 0 Loop time of 8.49609 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 = -491.764541951 -491.765330262 -491.765330262 Force two-norm initial, final = 1.09919 8.20906e-07 Force max component initial, final = 0.779026 7.54116e-07 Final line search alpha, max atom move = 1 7.54116e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6846 | 7.6846 | 7.6846 | 0.0 | 90.45 Neigh | 0.24868 | 0.24868 | 0.24868 | 0.0 | 2.93 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 1.73 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.02 Other | | 0.4141 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 1712554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712554 -491.69852 -491.69852 145.03248 -964.81152 757.7727 642.13625 -491.69852 0 1712600 -491.69959 -491.69959 10.202812 34.112026 -17.031598 13.528009 -491.69959 0 1712700 -491.69963 -491.69963 -5.219581 -7.1666693 -10.263923 1.7718493 -491.69963 0 1712800 -491.69963 -491.69963 -1.0015065 -1.5841313 0.49523205 -1.9156202 -491.69963 0 1712900 -491.69963 -491.69963 -0.037789528 0.099765619 -0.2380864 0.024952194 -491.69963 0 1713000 -491.69963 -491.69963 -0.00083050992 0.001264153 -0.0034361508 -0.00031953197 -491.69963 0 1713100 -491.69963 -491.69963 -5.629516e-05 -5.8317477e-05 -2.438628e-05 -8.6181723e-05 -491.69963 0 1713200 -491.69963 -491.69963 -1.3686546e-06 -4.2736337e-06 -4.6640867e-06 4.8317567e-06 -491.69963 0 1713300 -491.69963 -491.69963 4.9444942e-07 6.9614799e-07 1.1069882e-06 -3.1978796e-07 -491.69963 0 1713360 -491.69963 -491.69963 2.9644485e-08 1.9748247e-08 3.1719811e-08 3.7465396e-08 -491.69963 0 Loop time of 10.6039 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 = -491.698516072 -491.699630741 -491.699630741 Force two-norm initial, final = 1.10946 4.24333e-11 Force max component initial, final = 0.763509 2.96458e-11 Final line search alpha, max atom move = 1 2.96458e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6337 | 9.6337 | 9.6337 | 0.0 | 90.85 Neigh | 0.25938 | 0.25938 | 0.25938 | 0.0 | 2.45 Comm | 0.17699 | 0.17699 | 0.17699 | 0.0 | 1.67 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.02 Other | | 0.5316 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713360 -491.62816 -491.62816 155.1372 -877.49287 656.97194 685.93254 -491.62816 0 1713400 -491.6293 -491.6293 8.133593 24.578188 -4.9447672 4.7673578 -491.6293 0 1713500 -491.62934 -491.62934 -0.96775742 -1.8801341 0.5473415 -1.5704796 -491.62934 0 1713600 -491.62934 -491.62934 0.25256399 1.1926222 -1.7074628 1.2725326 -491.62934 0 1713700 -491.62934 -491.62934 0.052287817 0.084640789 -0.3138623 0.38608496 -491.62934 0 1713800 -491.62934 -491.62934 0.0041901438 0.020398415 0.010520571 -0.018348555 -491.62934 0 1713900 -491.62934 -491.62934 4.1503623e-05 9.494126e-05 0.00012858101 -9.90114e-05 -491.62934 0 1714000 -491.62934 -491.62934 5.5701862e-06 1.0584425e-05 4.8568635e-06 1.2692706e-06 -491.62934 0 1714100 -491.62934 -491.62934 -8.6115477e-08 -1.0160574e-07 1.6326245e-07 -3.2000315e-07 -491.62934 0 1714157 -491.62934 -491.62934 -2.1891638e-09 8.9225594e-10 -2.331327e-09 -5.1284202e-09 -491.62934 0 Loop time of 10.4467 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.628161992 -491.629342609 -491.629342609 Force two-norm initial, final = 1.04005 1.24405e-11 Force max component initial, final = 0.694464 4.05835e-12 Final line search alpha, max atom move = 1 4.05835e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5334 | 9.5334 | 9.5334 | 0.0 | 91.26 Neigh | 0.23821 | 0.23821 | 0.23821 | 0.0 | 2.28 Comm | 0.18168 | 0.18168 | 0.18168 | 0.0 | 1.74 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 0.02 Other | | 0.4913 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 1714157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714157 -491.56292 -491.56292 143.49122 -740.92336 532.10672 639.29029 -491.56292 0 1714200 -491.56387 -491.56387 -5.226855 -4.9935323 -0.93047373 -9.756559 -491.56387 0 1714300 -491.56391 -491.56391 0.1564109 0.15653719 -1.2537623 1.5664578 -491.56391 0 1714400 -491.56391 -491.56391 0.022477052 0.16474461 -0.043438418 -0.05387504 -491.56391 0 1714500 -491.56391 -491.56391 -0.0012863796 -0.0029028882 -0.0028378335 0.0018815829 -491.56391 0 1714600 -491.56391 -491.56391 -3.9101045e-07 -4.9523474e-07 -3.1634926e-07 -3.6144736e-07 -491.56391 0 1714628 -491.56391 -491.56391 -7.08971e-08 1.0246237e-07 -2.4866584e-07 -6.6487836e-08 -491.56391 0 Loop time of 6.17726 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 = -491.562922754 -491.563905428 -491.563905428 Force two-norm initial, final = 0.898347 2.95292e-10 Force max component initial, final = 0.586431 1.96795e-10 Final line search alpha, max atom move = 1 1.96795e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5985 | 5.5985 | 5.5985 | 0.0 | 90.63 Neigh | 0.15103 | 0.15103 | 0.15103 | 0.0 | 2.44 Comm | 0.14655 | 0.14655 | 0.14655 | 0.0 | 2.37 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.02 Other | | 0.2799 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 1714628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714628 -491.51009 -491.51009 115.09725 -566.05614 394.96358 516.38431 -491.51009 0 1714700 -491.51072 -491.51072 10.155233 12.906414 -9.5625564 27.121842 -491.51072 0 1714800 -491.51073 -491.51073 1.076201 1.1860927 2.1719603 -0.12944992 -491.51073 0 1714900 -491.51073 -491.51073 0.67872692 0.27017284 3.0839725 -1.3179646 -491.51073 0 1715000 -491.51073 -491.51073 0.010635591 0.073106223 0.047894041 -0.089093491 -491.51073 0 1715100 -491.51073 -491.51073 -0.00045371919 -0.0037429947 0.0021620655 0.00021977159 -491.51073 0 1715200 -491.51073 -491.51073 -0.00087644279 -0.00029617164 -0.0013165203 -0.0010166364 -491.51073 0 1715300 -491.51073 -491.51073 -6.3784489e-06 -4.467087e-05 2.2319471e-05 3.2160519e-06 -491.51073 0 1715400 -491.51073 -491.51073 -1.5024408e-07 -1.0177794e-07 -1.9192085e-07 -1.5703345e-07 -491.51073 0 1715500 -491.51073 -491.51073 -4.0083147e-08 2.800277e-08 -5.0591722e-08 -9.766049e-08 -491.51073 0 1715508 -491.51073 -491.51073 -1.7956264e-08 6.5169054e-09 -5.1713584e-08 -8.672113e-09 -491.51073 0 Loop time of 11.5005 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.510093888 -491.510726526 -491.510726526 Force two-norm initial, final = 0.696545 5.65472e-11 Force max component initial, final = 0.448062 4.09311e-11 Final line search alpha, max atom move = 1 4.09311e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.657 | 10.657 | 10.657 | 0.0 | 92.67 Neigh | 0.15635 | 0.15635 | 0.15635 | 0.0 | 1.36 Comm | 0.1909 | 0.1909 | 0.1909 | 0.0 | 1.66 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 0.02 Other | | 0.4937 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715508 -491.47479 -491.47479 78.566497 -365.44625 250.6499 350.49584 -491.47479 0 1715600 -491.47507 -491.47507 1.8562397 -2.8768095 9.581054 -1.1355254 -491.47507 0 1715700 -491.47507 -491.47507 1.3037108 1.0336567 3.9524477 -1.074972 -491.47507 0 1715800 -491.47507 -491.47507 0.40311914 1.0527556 -0.068021331 0.22462318 -491.47507 0 1715900 -491.47507 -491.47507 -0.030462194 -0.025658153 -0.040407068 -0.025321361 -491.47507 0 1716000 -491.47507 -491.47507 -0.010345899 -0.01726592 0.0012658631 -0.015037639 -491.47507 0 1716100 -491.47507 -491.47507 -0.00024363025 -0.0010205072 0.0014346022 -0.0011449858 -491.47507 0 1716200 -491.47507 -491.47507 -8.9387398e-07 -4.8036776e-07 -4.6231489e-06 2.4218947e-06 -491.47507 0 1716300 -491.47507 -491.47507 -2.3628821e-08 -1.3799666e-08 -4.2625114e-08 -1.4461682e-08 -491.47507 0 1716400 -491.47507 -491.47507 1.0110238e-08 9.1849009e-09 1.2678213e-09 1.9877992e-08 -491.47507 0 1716416 -491.47507 -491.47507 1.2264374e-08 -2.8793703e-10 2.5260826e-08 1.1820233e-08 -491.47507 0 Loop time of 11.7615 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.474786346 -491.475072289 -491.475072289 Force two-norm initial, final = 0.457094 2.22539e-11 Force max component initial, final = 0.289288 1.99958e-11 Final line search alpha, max atom move = 1 1.99958e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 92.66 Neigh | 0.097852 | 0.097852 | 0.097852 | 0.0 | 0.83 Comm | 0.20012 | 0.20012 | 0.20012 | 0.0 | 1.70 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 0.02 Other | | 0.563 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 1716416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716416 -491.46008 -491.46008 32.718972 -148.63042 101.21152 145.57581 -491.46008 0 1716500 -491.46013 -491.46013 0.19956255 0.928809 -2.8306192 2.5004979 -491.46013 0 1716600 -491.46013 -491.46013 0.44366281 -0.09867205 1.5017779 -0.072117388 -491.46013 0 1716700 -491.46013 -491.46013 0.082784632 0.083496916 0.018735432 0.14612155 -491.46013 0 1716800 -491.46013 -491.46013 1.85408e-05 0.00075913771 -0.00066832364 -3.5191675e-05 -491.46013 0 1716900 -491.46013 -491.46013 8.3306272e-07 6.87567e-07 5.6346442e-07 1.2481567e-06 -491.46013 0 1716965 -491.46013 -491.46013 -6.2679408e-11 -6.5256441e-09 -9.0798429e-10 7.2455902e-09 -491.46013 0 Loop time of 7.10216 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.460078885 -491.460134704 -491.460134704 Force two-norm initial, final = 0.187887 9.9401e-12 Force max component initial, final = 0.117662 5.73578e-12 Final line search alpha, max atom move = 1 5.73578e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.543 | 6.543 | 6.543 | 0.0 | 92.13 Neigh | 0.091857 | 0.091857 | 0.091857 | 0.0 | 1.29 Comm | 0.14417 | 0.14417 | 0.14417 | 0.0 | 2.03 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.02 Other | | 0.3217 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716965 -491.46716 -491.46716 -13.668789 72.91238 -47.310806 -66.60794 -491.46716 0 1717000 -491.46718 -491.46718 -1.4015625 -3.6668078 -3.3024097 2.7645301 -491.46718 0 1717100 -491.46718 -491.46718 0.95032645 1.5941506 2.1052215 -0.8483928 -491.46718 0 1717200 -491.46718 -491.46718 1.0423223 2.2109045 0.41585963 0.50020287 -491.46718 0 1717300 -491.46718 -491.46718 0.15031104 -0.10080923 0.51040363 0.041338712 -491.46718 0 1717400 -491.46718 -491.46718 -0.06877626 -0.18332053 -0.075122567 0.052114313 -491.46718 0 1717500 -491.46718 -491.46718 -0.00021544612 -0.00020454829 -0.00023569973 -0.00020609032 -491.46718 0 1717600 -491.46718 -491.46718 -5.6874255e-08 1.1932557e-06 -8.2370564e-07 -5.4017283e-07 -491.46718 0 1717670 -491.46718 -491.46718 -2.6066642e-08 -2.238726e-08 -1.3292819e-08 -4.2519847e-08 -491.46718 0 Loop time of 9.11706 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 = energy tolerance Energy initial, next-to-last, final = -491.467162765 -491.467181849 -491.467181849 Force two-norm initial, final = 0.0901072 4.452e-11 Force max component initial, final = 0.0577213 3.36613e-11 Final line search alpha, max atom move = 1 3.36613e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4453 | 8.4453 | 8.4453 | 0.0 | 92.63 Neigh | 0.082137 | 0.082137 | 0.082137 | 0.0 | 0.90 Comm | 0.17741 | 0.17741 | 0.17741 | 0.0 | 1.95 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.02 Other | | 0.4103 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 1717670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717670 -491.49542 -491.49542 -58.846547 290.1156 -195.24116 -271.41408 -491.49542 0 1717700 -491.49559 -491.49559 -6.8223722 3.8153011 -10.074693 -14.207724 -491.49559 0 1717800 -491.4956 -491.4956 -3.2578218 -1.8115062 -3.906281 -4.0556782 -491.4956 0 1717900 -491.49561 -491.49561 -1.2834924 -1.8593512 -2.9152592 0.92413316 -491.49561 0 1718000 -491.49561 -491.49561 -0.28563713 0.41644583 -0.30047713 -0.9728801 -491.49561 0 1718062 -491.49561 -491.49561 0.096062376 -0.0023597741 0.26394126 0.026605647 -491.49561 0 Loop time of 5.08435 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.495423542 -491.49560548 -491.49560548 Force two-norm initial, final = 0.358397 0.000229969 Force max component initial, final = 0.229669 0.000208955 Final line search alpha, max atom move = 1 0.000208955 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6619 | 4.6619 | 4.6619 | 0.0 | 91.69 Neigh | 0.095751 | 0.095751 | 0.095751 | 0.0 | 1.88 Comm | 0.13237 | 0.13237 | 0.13237 | 0.0 | 2.60 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.02 Other | | 0.1933 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718062 -491.54243 -491.54243 -99.224058 494.11082 -339.64477 -452.13822 -491.54243 0 1718100 -491.5429 -491.5429 7.8641416 6.4615043 4.0980009 13.03292 -491.5429 0 1718200 -491.54292 -491.54292 0.62529045 -0.78904532 1.0959205 1.5689962 -491.54292 0 1718300 -491.54292 -491.54292 -0.042929809 -0.63734993 -0.52788403 1.0364445 -491.54292 0 1718400 -491.54292 -491.54292 0.035668204 -0.20477866 0.18799053 0.12379274 -491.54292 0 1718500 -491.54292 -491.54292 -0.032620932 -0.034153426 -0.037347059 -0.026362311 -491.54292 0 1718600 -491.54292 -491.54292 -2.066629e-05 1.6690684e-05 0.00011503498 -0.00019372453 -491.54292 0 1718700 -491.54292 -491.54292 -3.1069888e-08 -7.6401856e-08 1.0639956e-08 -2.7447763e-08 -491.54292 0 1718750 -491.54292 -491.54292 4.7418946e-08 -1.9073019e-07 -2.3382607e-07 5.668131e-07 -491.54292 0 Loop time of 8.95941 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 = -491.542427109 -491.54292075 -491.54292075 Force two-norm initial, final = 0.606967 5.10591e-10 Force max component initial, final = 0.391148 4.48727e-10 Final line search alpha, max atom move = 1 4.48727e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1685 | 8.1685 | 8.1685 | 0.0 | 91.17 Neigh | 0.19523 | 0.19523 | 0.19523 | 0.0 | 2.18 Comm | 0.17722 | 0.17722 | 0.17722 | 0.0 | 1.98 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.02 Other | | 0.4167 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 1718750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718750 -491.60378 -491.60378 -130.39447 668.54608 -472.69892 -587.03056 -491.60378 0 1718800 -491.60459 -491.60459 6.2202294 22.036656 -1.0300573 -2.3459109 -491.60459 0 1718900 -491.60462 -491.60462 0.13636969 -1.1544971 -1.6060734 3.1696796 -491.60462 0 1719000 -491.60462 -491.60462 1.0956453 2.5247455 0.82279966 -0.060609219 -491.60462 0 1719100 -491.60462 -491.60462 -0.17831903 -0.47712711 -0.045682646 -0.012147316 -491.60462 0 1719175 -491.60462 -491.60462 0.00053206404 0.0038489192 -0.0027241102 0.00047138305 -491.60462 0 Loop time of 5.68287 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.603776396 -491.604623518 -491.604623518 Force two-norm initial, final = 0.813097 1.13704e-05 Force max component initial, final = 0.529204 3.04573e-06 Final line search alpha, max atom move = 1 3.04573e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0971 | 5.0971 | 5.0971 | 0.0 | 89.69 Neigh | 0.17714 | 0.17714 | 0.17714 | 0.0 | 3.12 Comm | 0.094965 | 0.094965 | 0.094965 | 0.0 | 1.67 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.02 Other | | 0.3126 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719175 -491.67294 -491.67294 -142.26883 819.29084 -595.31105 -650.78629 -491.67294 0 1719200 -491.67394 -491.67394 17.764277 36.224706 18.190942 -1.1228185 -491.67394 0 1719300 -491.67404 -491.67404 -3.6062635 -2.0644072 -3.3617398 -5.3926434 -491.67404 0 1719400 -491.67404 -491.67404 0.87975172 0.84054744 2.6530266 -0.85431889 -491.67404 0 1719500 -491.67404 -491.67404 0.0035786588 0.0098163345 0.013742763 -0.012823122 -491.67404 0 1719600 -491.67404 -491.67404 -4.8039237e-06 8.0747267e-05 5.9776406e-05 -0.00015493544 -491.67404 0 1719700 -491.67404 -491.67404 -5.982472e-08 -1.100315e-07 -1.7784527e-09 -6.7664207e-08 -491.67404 0 1719731 -491.67404 -491.67404 4.6769015e-08 3.1702835e-08 4.9540649e-08 5.9063561e-08 -491.67404 0 Loop time of 7.42799 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.672938599 -491.674037871 -491.674037871 Force two-norm initial, final = 0.969234 6.62848e-11 Force max component initial, final = 0.64848 4.67539e-11 Final line search alpha, max atom move = 1 4.67539e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5993 | 6.5993 | 6.5993 | 0.0 | 88.84 Neigh | 0.28221 | 0.28221 | 0.28221 | 0.0 | 3.80 Comm | 0.19182 | 0.19182 | 0.19182 | 0.0 | 2.58 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.02 Other | | 0.3532 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 1719731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719731 -491.74127 -491.74127 -145.85071 916.00692 -704.80321 -648.75583 -491.74127 0 1719800 -491.74239 -491.74239 -0.57111231 0.058654683 -24.484354 22.712363 -491.74239 0 1719900 -491.74241 -491.74241 -0.55001261 -0.91700786 -0.38115596 -0.35187402 -491.74241 0 1720000 -491.74241 -491.74241 0.151988 0.14364816 0.1535581 0.15875775 -491.74241 0 1720100 -491.74241 -491.74241 -0.0019918838 -0.028412338 -0.024048309 0.046484996 -491.74241 0 1720200 -491.74241 -491.74241 -3.0285645e-05 -3.1822476e-05 -3.0352626e-05 -2.8681835e-05 -491.74241 0 1720300 -491.74241 -491.74241 1.1082284e-07 6.2704104e-08 1.2739657e-07 1.4236784e-07 -491.74241 0 1720344 -491.74241 -491.74241 1.6574914e-08 2.0240392e-08 -1.1949404e-08 4.1433755e-08 -491.74241 0 Loop time of 8.17784 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 = -491.741268584 -491.742405758 -491.742405758 Force two-norm initial, final = 1.06348 3.90394e-11 Force max component initial, final = 0.724973 3.27957e-11 Final line search alpha, max atom move = 1 3.27957e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3518 | 7.3518 | 7.3518 | 0.0 | 89.90 Neigh | 0.20949 | 0.20949 | 0.20949 | 0.0 | 2.56 Comm | 0.15198 | 0.15198 | 0.15198 | 0.0 | 1.86 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.02 Other | | 0.4629 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720344 -491.79818 -491.79818 -113.5269 974.101 -784.3785 -530.3032 -491.79818 0 1720400 -491.79906 -491.79906 -13.022918 11.596688 -37.234544 -13.430897 -491.79906 0 1720500 -491.79908 -491.79908 -0.01456385 0.10319111 -0.23046192 0.083579266 -491.79908 0 1720600 -491.79908 -491.79908 -0.33946298 -0.10770485 -0.25871914 -0.65196494 -491.79908 0 1720700 -491.79908 -491.79908 -0.0014589619 0.007593408 0.034618894 -0.046589188 -491.79908 0 1720800 -491.79908 -491.79908 0.0032058314 0.00099506382 -0.0007852784 0.0094077089 -491.79908 0 1720900 -491.79908 -491.79908 -1.7324002e-06 -8.9724446e-05 -1.0463733e-05 9.4990978e-05 -491.79908 0 1720989 -491.79908 -491.79908 -1.5353394e-06 -7.5538584e-07 -6.1099904e-07 -3.2396332e-06 -491.79908 0 Loop time of 8.55288 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.798184504 -491.799078105 -491.799078105 Force two-norm initial, final = 1.08484 4.59352e-09 Force max component initial, final = 0.770888 2.564e-09 Final line search alpha, max atom move = 1 2.564e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8181 | 7.8181 | 7.8181 | 0.0 | 91.41 Neigh | 0.229 | 0.229 | 0.229 | 0.0 | 2.68 Comm | 0.13142 | 0.13142 | 0.13142 | 0.0 | 1.54 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.02 Other | | 0.3727 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 1720989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720989 -491.83187 -491.83187 -69.719051 953.28594 -845.76179 -316.6813 -491.83187 0 1721000 -491.83231 -491.83231 -3.5457916 15.607497 -25.092897 -1.1519752 -491.83231 0 1721100 -491.83237 -491.83237 -0.44307657 -0.27630347 -5.587476 4.5345497 -491.83237 0 1721200 -491.83237 -491.83237 -2.2434635 -4.3220834 -0.53916154 -1.8691455 -491.83237 0 1721300 -491.83237 -491.83237 0.27982107 0.39495819 0.73922708 -0.29472205 -491.83237 0 1721400 -491.83237 -491.83237 0.0010456799 -0.0012929571 -0.0025885885 0.0070185852 -491.83237 0 1721500 -491.83237 -491.83237 -3.5517921e-06 -0.00016550251 8.9964693e-05 6.4882437e-05 -491.83237 0 1721600 -491.83237 -491.83237 2.200483e-08 7.9939113e-07 -1.0508222e-06 3.1744557e-07 -491.83237 0 1721700 -491.83237 -491.83237 -1.1731093e-08 -1.0805973e-08 -1.3200402e-08 -1.1186905e-08 -491.83237 0 1721800 -491.83237 -491.83237 -1.0100287e-08 -1.4584216e-08 -6.1376173e-09 -9.5790283e-09 -491.83237 0 1721804 -491.83237 -491.83237 -9.1783487e-09 -2.5930295e-08 4.5849956e-09 -6.1897465e-09 -491.83237 0 Loop time of 10.6258 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 = -491.831865215 -491.832369346 -491.832369346 Force two-norm initial, final = 1.04286 2.51128e-11 Force max component initial, final = 0.754368 2.05106e-11 Final line search alpha, max atom move = 1 2.05106e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.798 | 9.798 | 9.798 | 0.0 | 92.21 Neigh | 0.14724 | 0.14724 | 0.14724 | 0.0 | 1.39 Comm | 0.21053 | 0.21053 | 0.21053 | 0.0 | 1.98 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.02 Other | | 0.4679 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 1721804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721804 -491.83079 -491.83079 1.9744438 865.34606 -873.85001 14.427286 -491.83079 0 1721900 -491.83107 -491.83107 4.5414118 3.9688561 7.9504403 1.704939 -491.83107 0 1722000 -491.83107 -491.83107 1.4418266 2.0990077 0.88274604 1.3437261 -491.83107 0 1722100 -491.83107 -491.83107 0.31329818 0.16709618 0.32136746 0.45143089 -491.83107 0 1722200 -491.83107 -491.83107 -0.42705385 0.17434786 -0.826477 -0.62903242 -491.83107 0 1722300 -491.83107 -491.83107 -0.0014682306 -0.0022626027 -0.0013770025 -0.00076508672 -491.83107 0 1722400 -491.83107 -491.83107 -0.00011176868 -0.00018806449 2.3533989e-05 -0.00017077553 -491.83107 0 1722500 -491.83107 -491.83107 -4.9018276e-08 -6.1128358e-08 -2.786295e-07 1.9270303e-07 -491.83107 0 1722576 -491.83107 -491.83107 -2.3998735e-08 -1.0670439e-07 4.2968552e-08 -8.260362e-09 -491.83107 0 Loop time of 10.0006 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 = -491.83079348 -491.831067311 -491.831067311 Force two-norm initial, final = 0.973671 9.26202e-11 Force max component initial, final = 0.691481 8.44054e-11 Final line search alpha, max atom move = 1 8.44054e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2918 | 9.2918 | 9.2918 | 0.0 | 92.91 Neigh | 0.047944 | 0.047944 | 0.047944 | 0.0 | 0.48 Comm | 0.18308 | 0.18308 | 0.18308 | 0.0 | 1.83 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.02 Other | | 0.4759 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722576 -491.78576 -491.78576 94.021416 712.90553 -863.88615 433.04486 -491.78576 0 1722600 -491.78635 -491.78635 7.9589089 18.82855 14.672643 -9.6244668 -491.78635 0 1722700 -491.78641 -491.78641 -1.4837117 1.5459278 -3.6777276 -2.3193354 -491.78641 0 1722800 -491.78641 -491.78641 0.62107206 -1.1963921 3.7046442 -0.6450359 -491.78641 0 1722900 -491.78641 -491.78641 -1.5838968 -5.0041755 -0.1177581 0.37024324 -491.78641 0 1723000 -491.78641 -491.78641 -0.00037653423 -0.012949523 0.016038568 -0.0042186476 -491.78641 0 1723047 -491.78641 -491.78641 4.7842531e-06 1.555992e-05 -2.8516354e-05 2.7309193e-05 -491.78641 0 Loop time of 6.36693 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 = -491.7857633 -491.786413194 -491.786413194 Force two-norm initial, final = 0.958183 2.19685e-07 Force max component initial, final = 0.683597 4.62846e-08 Final line search alpha, max atom move = 1 4.62846e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7017 | 5.7017 | 5.7017 | 0.0 | 89.55 Neigh | 0.23754 | 0.23754 | 0.23754 | 0.0 | 3.73 Comm | 0.17091 | 0.17091 | 0.17091 | 0.0 | 2.68 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.02 Other | | 0.2555 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723047 -491.69216 -491.69216 193.83717 496.9198 -814.23969 898.8314 -491.69216 0 1723100 -491.69403 -491.69403 -6.6097197 -1.7617484 -8.1442917 -9.9231191 -491.69403 0 1723200 -491.69411 -491.69411 -0.003438185 -1.5903979 -1.1340324 2.7141157 -491.69411 0 1723300 -491.69411 -491.69411 -0.7617631 -1.1181841 0.15247195 -1.3195772 -491.69411 0 1723400 -491.69411 -491.69411 0.014683849 -0.07013089 0.090761702 0.023420736 -491.69411 0 1723500 -491.69411 -491.69411 0.00120022 0.0023632579 2.6697257e-05 0.0012107048 -491.69411 0 1723600 -491.69411 -491.69411 -0.00041255059 -0.00089578832 0.00030930581 -0.00065116926 -491.69411 0 1723700 -491.69411 -491.69411 0.00027359912 0.00015450457 0.00035242172 0.00031387106 -491.69411 0 1723800 -491.69411 -491.69411 -7.8504423e-06 -1.2558831e-05 5.2172064e-06 -1.6209702e-05 -491.69411 0 1723900 -491.69411 -491.69411 -4.7386545e-09 1.1546353e-08 -1.094366e-08 -1.4818656e-08 -491.69411 0 1724000 -491.69411 -491.69411 -1.8262631e-09 1.2306804e-10 8.4987539e-09 -1.4100611e-08 -491.69411 0 1724045 -491.69411 -491.69411 2.6583138e-09 -6.2605573e-10 5.2171715e-09 3.3838256e-09 -491.69411 0 Loop time of 13.1199 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 = -491.692161841 -491.694110926 -491.694110926 Force two-norm initial, final = 1.06669 5.31881e-12 Force max component initial, final = 0.711285 4.13028e-12 Final line search alpha, max atom move = 1 4.13028e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.106 | 12.106 | 12.106 | 0.0 | 92.27 Neigh | 0.1452 | 0.1452 | 0.1452 | 0.0 | 1.11 Comm | 0.2741 | 0.2741 | 0.2741 | 0.0 | 2.09 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.02 Other | | 0.5922 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724045 -491.55129 -491.55129 299.54947 252.90247 -735.44101 1381.1869 -491.55129 0 1724100 -491.55536 -491.55536 10.701351 85.438455 -44.479163 -8.8552387 -491.55536 0 1724200 -491.55547 -491.55547 2.6388304 -3.2518179 3.2829991 7.88531 -491.55547 0 1724300 -491.55547 -491.55547 -0.53260195 -0.54992674 -0.6965448 -0.35133431 -491.55547 0 1724400 -491.55547 -491.55547 0.046350872 0.053024569 0.053426972 0.032601074 -491.55547 0 1724500 -491.55547 -491.55547 0.00044092554 0.00024241733 -3.3775017e-05 0.0011141343 -491.55547 0 1724600 -491.55547 -491.55547 -9.4809199e-08 3.5211976e-07 1.674572e-06 -2.3111194e-06 -491.55547 0 1724652 -491.55547 -491.55547 -4.7757666e-09 3.0093066e-08 -2.79152e-08 -1.6505166e-08 -491.55547 0 Loop time of 8.14033 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 = -491.551293392 -491.555473057 -491.555473057 Force two-norm initial, final = 1.30991 8.90517e-11 Force max component initial, final = 1.09311 2.38191e-11 Final line search alpha, max atom move = 1 2.38191e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3278 | 7.3278 | 7.3278 | 0.0 | 90.02 Neigh | 0.28969 | 0.28969 | 0.28969 | 0.0 | 3.56 Comm | 0.16562 | 0.16562 | 0.16562 | 0.0 | 2.03 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.02 Other | | 0.3556 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724652 -491.37037 -491.37037 382.38448 -10.241845 -644.37259 1801.7679 -491.37037 0 1724700 -491.37695 -491.37695 47.082311 74.026058 -5.6137856 72.834661 -491.37695 0 1724800 -491.37718 -491.37718 -3.3845492 -7.4923296 -0.93851983 -1.7227981 -491.37718 0 1724900 -491.37718 -491.37718 -2.2860716 -2.0497605 0.050331397 -4.8587855 -491.37718 0 1725000 -491.37718 -491.37718 -0.80477593 -0.32772546 -1.2117854 -0.87481691 -491.37718 0 1725100 -491.37718 -491.37718 -0.046080858 0.07453112 -0.42532335 0.21254966 -491.37718 0 1725200 -491.37718 -491.37718 -0.0012092026 -0.021571042 0.0016721893 0.016271245 -491.37718 0 1725300 -491.37718 -491.37718 -2.6513186e-06 2.1057948e-05 -6.8889098e-05 3.9877195e-05 -491.37718 0 1725400 -491.37718 -491.37718 -4.7309461e-08 8.6863039e-07 -1.2377518e-06 2.2719308e-07 -491.37718 0 1725493 -491.37718 -491.37718 1.2244024e-09 -6.7866948e-09 7.8643196e-09 2.5955823e-09 -491.37718 0 Loop time of 11.202 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 = -491.370366173 -491.377182474 -491.377182474 Force two-norm initial, final = 1.59197 1.05736e-11 Force max component initial, final = 1.42621 6.22751e-12 Final line search alpha, max atom move = 1 6.22751e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.096 | 10.096 | 10.096 | 0.0 | 90.12 Neigh | 0.36452 | 0.36452 | 0.36452 | 0.0 | 3.25 Comm | 0.21172 | 0.21172 | 0.21172 | 0.0 | 1.89 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 0.02 Other | | 0.528 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725493 -491.16047 -491.16047 454.66316 -244.18825 -541.83416 2150.0119 -491.16047 0 1725500 -491.16678 -491.16678 96.629469 90.904622 -617.18601 816.16979 -491.16678 0 1725600 -491.16968 -491.16968 38.618436 28.644819 49.296998 37.91349 -491.16968 0 1725700 -491.16973 -491.16973 4.6954803 -3.4275487 -1.7140959 19.228085 -491.16973 0 1725800 -491.16973 -491.16973 0.28726786 -3.8702936 -0.42520845 5.1573056 -491.16973 0 1725900 -491.16973 -491.16973 -0.66805574 -1.0670934 -0.52028549 -0.41678837 -491.16973 0 1726000 -491.16973 -491.16973 0.0096880112 -0.00051421049 -0.0016675333 0.031245777 -491.16973 0 1726100 -491.16973 -491.16973 -2.0676775e-05 9.0605019e-05 9.3751608e-06 -0.0001620105 -491.16973 0 1726200 -491.16973 -491.16973 -2.3063751e-06 -4.0894386e-07 -2.7454343e-06 -3.7647471e-06 -491.16973 0 1726300 -491.16973 -491.16973 -1.3952398e-08 -1.1397331e-08 -5.3375238e-09 -2.512234e-08 -491.16973 0 1726400 -491.16973 -491.16973 5.8636792e-09 9.3555637e-09 1.1984026e-08 -3.7485523e-09 -491.16973 0 1726409 -491.16973 -491.16973 7.3617115e-10 -1.2405278e-08 -3.8603818e-09 1.8474173e-08 -491.16973 0 Loop time of 12.3597 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.16046749 -491.169730167 -491.169730167 Force two-norm initial, final = 1.85789 1.94355e-11 Force max component initial, final = 1.70224 1.4623e-11 Final line search alpha, max atom move = 1 1.4623e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.001 | 11.001 | 11.001 | 0.0 | 89.00 Neigh | 0.54857 | 0.54857 | 0.54857 | 0.0 | 4.44 Comm | 0.29083 | 0.29083 | 0.29083 | 0.0 | 2.35 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.00 Modify | 0.0019348 | 0.0019348 | 0.0019348 | 0.0 | 0.02 Other | | 0.5173 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726409 -490.93444 -490.93444 493.84614 -443.96467 -446.59157 2372.0947 -490.93444 0 1726500 -490.94527 -490.94527 25.495786 89.464146 -10.650268 -2.3265191 -490.94527 0 1726600 -490.94531 -490.94531 0.34925981 2.137922 0.03847095 -1.1286135 -490.94531 0 1726700 -490.94531 -490.94531 -0.05274965 0.66117078 -0.80259424 -0.016825495 -490.94531 0 1726800 -490.94531 -490.94531 -0.0032168617 -0.03192659 -0.032926009 0.055202014 -490.94531 0 1726900 -490.94531 -490.94531 -0.0006412328 0.0005228262 -0.00095345091 -0.0014930737 -490.94531 0 1727000 -490.94531 -490.94531 -9.2105584e-05 5.5910944e-05 -0.00030027538 -3.1952317e-05 -490.94531 0 1727100 -490.94531 -490.94531 5.3863999e-07 4.3150693e-07 -1.667176e-08 1.2010848e-06 -490.94531 0 1727190 -490.94531 -490.94531 -7.2053945e-08 5.6171085e-08 -1.5884731e-07 -1.1348561e-07 -490.94531 0 Loop time of 10.4223 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 = -490.934436346 -490.94531415 -490.94531415 Force two-norm initial, final = 2.04324 1.63547e-10 Force max component initial, final = 1.87857 1.25842e-10 Final line search alpha, max atom move = 1 1.25842e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3596 | 9.3596 | 9.3596 | 0.0 | 89.80 Neigh | 0.33246 | 0.33246 | 0.33246 | 0.0 | 3.19 Comm | 0.19784 | 0.19784 | 0.19784 | 0.0 | 1.90 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.02 Other | | 0.5305 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727190 -490.70451 -490.70451 509.82321 -584.45904 -355.76937 2469.698 -490.70451 0 1727200 -490.71339 -490.71339 129.84253 167.13349 62.650046 159.74406 -490.71339 0 1727300 -490.71591 -490.71591 -65.098914 -27.838281 -80.876381 -86.582081 -490.71591 0 1727400 -490.71592 -490.71592 0.087314795 0.30573968 -0.31476459 0.2709693 -490.71592 0 1727500 -490.71592 -490.71592 0.18686569 0.085401712 0.15909433 0.31610104 -490.71592 0 1727600 -490.71592 -490.71592 0.1389812 -0.75776924 0.46699843 0.70771441 -490.71592 0 1727700 -490.71592 -490.71592 0.012454659 -0.0064551535 0.079241053 -0.035421923 -490.71592 0 1727800 -490.71592 -490.71592 0.00023494959 -0.00078380476 0.00050640978 0.00098224375 -490.71592 0 1727900 -490.71592 -490.71592 5.1060147e-07 -4.7405737e-06 -2.343702e-05 2.9709398e-05 -490.71592 0 1727903 -490.71592 -490.71592 -2.1170388e-07 -1.426929e-05 1.969426e-05 -6.0600813e-06 -490.71592 0 Loop time of 9.52159 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.704507139 -490.715918085 -490.715918085 Force two-norm initial, final = 2.13147 3.57583e-08 Force max component initial, final = 1.95646 1.56065e-08 Final line search alpha, max atom move = 1 1.56065e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5353 | 8.5353 | 8.5353 | 0.0 | 89.64 Neigh | 0.3009 | 0.3009 | 0.3009 | 0.0 | 3.16 Comm | 0.19755 | 0.19755 | 0.19755 | 0.0 | 2.07 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.01 Modify | 0.0096772 | 0.0096772 | 0.0096772 | 0.0 | 0.10 Other | | 0.4777 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727903 -490.4811 -490.4811 503.14849 -665.81657 -277.54271 2452.8047 -490.4811 0 1728000 -490.49199 -490.49199 6.9934803 26.035549 7.7415775 -12.796685 -490.49199 0 1728100 -490.49202 -490.49202 0.71435182 -1.7240172 0.11768429 3.7493883 -490.49202 0 1728200 -490.49202 -490.49202 0.64741768 0.84504432 -1.6838988 2.7811075 -490.49202 0 1728300 -490.49202 -490.49202 0.074506235 0.078426607 0.026567962 0.11852414 -490.49202 0 1728400 -490.49202 -490.49202 0.003904464 -0.010560204 0.0011303731 0.021143223 -490.49202 0 1728500 -490.49202 -490.49202 0.024818014 0.013153332 0.040425506 0.020875204 -490.49202 0 1728600 -490.49202 -490.49202 0.0063100275 0.0036892814 0.0094890624 0.0057517386 -490.49202 0 1728700 -490.49202 -490.49202 -2.4191694e-06 9.3844152e-07 -9.8820969e-06 1.6861471e-06 -490.49202 0 1728800 -490.49202 -490.49202 -3.6905111e-08 -4.0064643e-08 -6.8838234e-09 -6.3766865e-08 -490.49202 0 1728826 -490.49202 -490.49202 -9.7494812e-09 -1.325471e-08 -1.2691502e-08 -3.3022317e-09 -490.49202 0 Loop time of 12.3432 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.481104736 -490.492021921 -490.492021921 Force two-norm initial, final = 2.12395 2.25529e-11 Force max component initial, final = 1.94371 1.05097e-11 Final line search alpha, max atom move = 1 1.05097e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.053 | 11.053 | 11.053 | 0.0 | 89.55 Neigh | 0.50115 | 0.50115 | 0.50115 | 0.0 | 4.06 Comm | 0.26367 | 0.26367 | 0.26367 | 0.0 | 2.14 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0019174 | 0.0019174 | 0.0019174 | 0.0 | 0.02 Other | | 0.5231 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71170 ave 71170 max 71170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71170 Ave neighs/atom = 613.534 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728826 -490.27252 -490.27252 474.06738 -694.31521 -215.56998 2332.0873 -490.27252 0 1728900 -490.28208 -490.28208 -6.0562149 -34.985917 -8.6619768 25.47925 -490.28208 0 1729000 -490.28215 -490.28215 -2.5893694 -5.012607 -5.3699292 2.6144279 -490.28215 0 1729100 -490.28215 -490.28215 -1.8301793 2.0607269 -4.8012653 -2.7499995 -490.28215 0 1729200 -490.28215 -490.28215 0.14796456 0.37753873 -0.075651206 0.14200614 -490.28215 0 1729300 -490.28215 -490.28215 -0.35036884 -0.16453603 -0.71928047 -0.16729003 -490.28215 0 1729400 -490.28215 -490.28215 -0.22399399 -0.43168201 0.10358077 -0.34388073 -490.28215 0 1729500 -490.28215 -490.28215 -0.094737793 -0.083333636 -0.11549547 -0.085384276 -490.28215 0 1729600 -490.28215 -490.28215 0.0006872512 0.00055985479 0.00081402816 0.00068787066 -490.28215 0 1729700 -490.28215 -490.28215 1.5048812e-06 2.7324363e-06 -9.5772723e-07 2.7399346e-06 -490.28215 0 1729800 -490.28215 -490.28215 -6.5076401e-07 -5.2036735e-07 -6.1721325e-07 -8.1471143e-07 -490.28215 0 1729827 -490.28215 -490.28215 4.6399972e-09 2.6195258e-08 6.0616091e-09 -1.8336876e-08 -490.28215 0 Loop time of 13.263 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.272521311 -490.282150327 -490.282150327 Force two-norm initial, final = 2.02711 5.24464e-11 Force max component initial, final = 1.84867 2.07767e-11 Final line search alpha, max atom move = 1 2.07767e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.064 | 12.064 | 12.064 | 0.0 | 90.96 Neigh | 0.31643 | 0.31643 | 0.31643 | 0.0 | 2.39 Comm | 0.28987 | 0.28987 | 0.28987 | 0.0 | 2.19 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.02 Other | | 0.5902 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71094 ave 71094 max 71094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71094 Ave neighs/atom = 612.879 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729827 -490.08496 -490.08496 431.7044 -675.39476 -161.19214 2131.7001 -490.08496 0 1729900 -490.09254 -490.09254 -38.320101 -35.621632 -12.239496 -67.099174 -490.09254 0 1730000 -490.09282 -490.09282 -1.5031874 7.2092457 7.3071745 -19.025982 -490.09282 0 1730100 -490.09282 -490.09282 -0.33261984 -2.7350023 1.7232682 0.013874589 -490.09282 0 1730200 -490.09282 -490.09282 0.3718363 -0.6988249 0.60043545 1.2138983 -490.09282 0 1730300 -490.09282 -490.09282 -0.029941452 0.17177703 -0.11629219 -0.14530919 -490.09282 0 1730400 -490.09282 -490.09282 -0.0026495736 -0.0032469697 -0.0012956451 -0.0034061061 -490.09282 0 1730500 -490.09282 -490.09282 -3.8661546e-05 -7.6379467e-06 -0.00010587283 -2.4738645e-06 -490.09282 0 1730600 -490.09282 -490.09282 -4.3142971e-07 -3.3358924e-07 -3.2622064e-07 -6.3447924e-07 -490.09282 0 1730606 -490.09282 -490.09282 -9.0130285e-08 7.8461931e-08 -2.8876071e-07 -6.0092072e-08 -490.09282 0 Loop time of 10.4867 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 = -490.084958085 -490.092820721 -490.092820721 Force two-norm initial, final = 1.85855 4.10448e-10 Force max component initial, final = 1.69037 2.29032e-10 Final line search alpha, max atom move = 1 2.29032e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3234 | 9.3234 | 9.3234 | 0.0 | 88.91 Neigh | 0.37064 | 0.37064 | 0.37064 | 0.0 | 3.53 Comm | 0.30581 | 0.30581 | 0.30581 | 0.0 | 2.92 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0016198 | 0.0016198 | 0.0016198 | 0.0 | 0.02 Other | | 0.4849 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71074 ave 71074 max 71074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71074 Ave neighs/atom = 612.707 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730606 -489.92285 -489.92285 376.30833 -616.06135 -118.79144 1863.7778 -489.92285 0 1730700 -489.92873 -489.92873 -12.067089 -23.459556 -14.834088 2.0923769 -489.92873 0 1730800 -489.92876 -489.92876 -4.7576338 5.650531 -30.990881 11.067449 -489.92876 0 1730900 -489.92877 -489.92877 -3.0862888 -5.6686176 -3.570468 -0.019780906 -489.92877 0 1731000 -489.92877 -489.92877 -0.090499631 -0.067146107 -0.04095996 -0.16339283 -489.92877 0 1731100 -489.92877 -489.92877 -0.0031836652 -0.010155535 -0.0027102568 0.003314796 -489.92877 0 1731200 -489.92877 -489.92877 -0.0012172367 -0.0043472072 0.0012786491 -0.00058315204 -489.92877 0 1731300 -489.92877 -489.92877 -2.5508564e-05 -2.8280691e-05 4.202584e-05 -9.0270842e-05 -489.92877 0 1731400 -489.92877 -489.92877 -1.3436044e-07 -1.160029e-07 -1.8768662e-07 -9.9391785e-08 -489.92877 0 1731500 -489.92877 -489.92877 -1.0128893e-08 -1.3555716e-08 -4.8541603e-09 -1.1976804e-08 -489.92877 0 1731556 -489.92877 -489.92877 -1.0372149e-08 -1.4511396e-08 -2.0808849e-08 4.2037967e-09 -489.92877 0 Loop time of 12.7506 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 = -489.922851763 -489.928773301 -489.928773301 Force two-norm initial, final = 1.62903 2.07633e-11 Force max component initial, final = 1.47836 1.65091e-11 Final line search alpha, max atom move = 1 1.65091e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.493 | 11.493 | 11.493 | 0.0 | 90.14 Neigh | 0.45112 | 0.45112 | 0.45112 | 0.0 | 3.54 Comm | 0.28057 | 0.28057 | 0.28057 | 0.0 | 2.20 Output | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.00 Modify | 0.0019908 | 0.0019908 | 0.0019908 | 0.0 | 0.02 Other | | 0.5233 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70998 ave 70998 max 70998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70998 Ave neighs/atom = 612.052 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731556 -489.78927 -489.78927 310.43098 -527.65131 -87.608637 1546.5529 -489.78927 0 1731600 -489.79315 -489.79315 123.70554 239.20256 35.31407 96.599988 -489.79315 0 1731700 -489.79331 -489.79331 1.5963579 -3.7549327 2.676923 5.8670834 -489.79331 0 1731800 -489.79331 -489.79331 0.64754306 -0.33761 1.7652414 0.5149978 -489.79331 0 1731900 -489.79331 -489.79331 1.4288417 2.6004089 1.2078013 0.4783149 -489.79331 0 1732000 -489.79331 -489.79331 -0.017938342 0.055721225 -0.079698157 -0.029838094 -489.79331 0 1732100 -489.79331 -489.79331 0.00014150858 0.00021180556 0.00061417671 -0.00040145652 -489.79331 0 1732200 -489.79331 -489.79331 3.6175153e-05 -0.0002377598 6.0864678e-05 0.00028542058 -489.79331 0 1732300 -489.79331 -489.79331 8.5711457e-07 4.6826273e-07 1.2510987e-06 8.5198223e-07 -489.79331 0 1732343 -489.79331 -489.79331 -3.1458787e-08 -3.8709126e-08 -2.1707789e-08 -3.3959447e-08 -489.79331 0 Loop time of 10.4393 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.789266789 -489.793313299 -489.793313299 Force two-norm initial, final = 1.35488 5.11437e-11 Force max component initial, final = 1.22707 3.0724e-11 Final line search alpha, max atom move = 1 3.0724e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4492 | 9.4492 | 9.4492 | 0.0 | 90.52 Neigh | 0.20821 | 0.20821 | 0.20821 | 0.0 | 1.99 Comm | 0.17529 | 0.17529 | 0.17529 | 0.0 | 1.68 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0016313 | 0.0016313 | 0.0016313 | 0.0 | 0.02 Other | | 0.6045 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71002 ave 71002 max 71002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71002 Ave neighs/atom = 612.086 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 : 1732343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732343 -489.68629 -489.68629 241.51823 -415.6952 -59.753346 1200.0032 -489.68629 0 1732400 -489.68865 -489.68865 15.802816 32.321816 1.8901143 13.196517 -489.68865 0 1732500 -489.68871 -489.68871 1.6157799 0.39688435 2.9366785 1.513777 -489.68871 0 1732600 -489.68871 -489.68871 0.83562231 1.080104 0.90894386 0.5178191 -489.68871 0 1732700 -489.68871 -489.68871 -0.0094238761 0.031245536 0.018407689 -0.077924853 -489.68871 0 1732800 -489.68871 -489.68871 -0.01760093 0.0016410503 0.02745362 -0.081897459 -489.68871 0 1732900 -489.68871 -489.68871 -0.0009786622 -0.0022318609 9.6169925e-05 -0.00080029559 -489.68871 0 1733000 -489.68871 -489.68871 -2.2776177e-06 -4.2455653e-05 1.6014446e-05 1.9608354e-05 -489.68871 0 1733100 -489.68871 -489.68871 -6.1424389e-08 9.2096593e-08 -1.9379513e-07 -8.2574625e-08 -489.68871 0 1733162 -489.68871 -489.68871 -1.9014576e-08 -1.3043209e-08 -1.0532644e-07 6.1325917e-08 -489.68871 0 Loop time of 10.9196 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.686290904 -489.688713302 -489.688713302 Force two-norm initial, final = 1.05221 1.02843e-10 Force max component initial, final = 0.952325 8.35984e-11 Final line search alpha, max atom move = 1 8.35984e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8477 | 9.8477 | 9.8477 | 0.0 | 90.18 Neigh | 0.35554 | 0.35554 | 0.35554 | 0.0 | 3.26 Comm | 0.21058 | 0.21058 | 0.21058 | 0.0 | 1.93 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.02 Other | | 0.5036 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70962 ave 70962 max 70962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70962 Ave neighs/atom = 611.741 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733162 -489.61525 -489.61525 168.49151 -289.9476 -38.305942 833.72807 -489.61525 0 1733200 -489.61635 -489.61635 -20.156554 -13.215951 -24.138897 -23.114813 -489.61635 0 1733300 -489.61642 -489.61642 -1.0795697 0.43678236 -5.2340657 1.5585741 -489.61642 0 1733400 -489.61642 -489.61642 -2.1622145 -1.3596811 -6.7448175 1.617855 -489.61642 0 1733500 -489.61642 -489.61642 -0.2239245 0.064453124 -0.81948628 0.083259668 -489.61642 0 1733600 -489.61642 -489.61642 -1.7659886e-05 0.008984971 -0.038336058 0.029298107 -489.61642 0 1733700 -489.61642 -489.61642 -0.014870902 -0.024127599 -0.006171793 -0.014313315 -489.61642 0 1733800 -489.61642 -489.61642 0.00093046058 0.0012805953 0.00068822656 0.0008225599 -489.61642 0 1733900 -489.61642 -489.61642 3.2446871e-07 1.7397344e-07 7.1005946e-07 8.9373221e-08 -489.61642 0 1733968 -489.61642 -489.61642 -1.1557289e-09 4.7055532e-08 -1.7777926e-08 -3.2744792e-08 -489.61642 0 Loop time of 10.5877 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.615250677 -489.616419515 -489.616419515 Force two-norm initial, final = 0.731029 9.70341e-11 Force max component initial, final = 0.661768 3.73575e-11 Final line search alpha, max atom move = 1 3.73575e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6492 | 9.6492 | 9.6492 | 0.0 | 91.14 Neigh | 0.27274 | 0.27274 | 0.27274 | 0.0 | 2.58 Comm | 0.23817 | 0.23817 | 0.23817 | 0.0 | 2.25 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.022112 | 0.022112 | 0.022112 | 0.0 | 0.21 Other | | 0.405 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733968 -489.57696 -489.57696 90.486886 -156.83649 -20.209361 448.50651 -489.57696 0 1734000 -489.57729 -489.57729 -5.7479806 11.574969 -21.176851 -7.6420592 -489.57729 0 1734100 -489.57732 -489.57732 -0.53136393 -0.79880279 0.90611366 -1.7014027 -489.57732 0 1734200 -489.57732 -489.57732 0.43293732 -1.4969668 3.4171523 -0.62137356 -489.57732 0 1734300 -489.57732 -489.57732 0.18310647 -0.054552458 0.25682983 0.34704204 -489.57732 0 1734400 -489.57732 -489.57732 -0.019199773 -0.065168991 0.02678834 -0.019218669 -489.57732 0 1734489 -489.57732 -489.57732 1.1466704e-06 -2.5757087e-05 4.9466454e-06 2.4250453e-05 -489.57732 0 Loop time of 6.89077 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.576964559 -489.577319282 -489.577319282 Force two-norm initial, final = 0.394163 5.73226e-08 Force max component initial, final = 0.356045 2.04494e-08 Final line search alpha, max atom move = 1 2.04494e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3155 | 6.3155 | 6.3155 | 0.0 | 91.65 Neigh | 0.17039 | 0.17039 | 0.17039 | 0.0 | 2.47 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 1.64 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.02 Other | | 0.2906 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 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 : 1734489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734489 -489.5718 -489.5718 13.528807 -20.701802 -3.5816886 64.869913 -489.5718 0 1734500 -489.57182 -489.57182 7.4710092 -16.435855 25.115265 13.733618 -489.57182 0 1734600 -489.57183 -489.57183 0.51877452 1.1652736 -1.1321875 1.5232375 -489.57183 0 1734700 -489.57183 -489.57183 0.11867423 -0.17908899 0.38200821 0.15310348 -489.57183 0 1734800 -489.57183 -489.57183 0.85645255 0.77491279 -0.30713353 2.1015784 -489.57183 0 1734900 -489.57183 -489.57183 0.00042973482 -0.0030614157 -0.020195948 0.024546568 -489.57183 0 1735000 -489.57183 -489.57183 -0.00038610123 -0.002967054 0.0016815305 0.0001272198 -489.57183 0 1735100 -489.57183 -489.57183 -6.3060303e-06 -1.4060135e-05 -3.8702212e-05 3.3844256e-05 -489.57183 0 1735200 -489.57183 -489.57183 -5.4639429e-08 -9.7041395e-08 -4.8790617e-08 -1.8086275e-08 -489.57183 0 1735282 -489.57183 -489.57183 -3.0943984e-08 -1.179154e-07 -5.7082919e-08 8.216637e-08 -489.57183 0 Loop time of 10.2714 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.571800198 -489.571827199 -489.571827199 Force two-norm initial, final = 0.0622921 1.26357e-10 Force max component initial, final = 0.0515003 9.36146e-11 Final line search alpha, max atom move = 1 9.36146e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5854 | 9.5854 | 9.5854 | 0.0 | 93.32 Neigh | 0.043675 | 0.043675 | 0.043675 | 0.0 | 0.43 Comm | 0.16929 | 0.16929 | 0.16929 | 0.0 | 1.65 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.02 Other | | 0.4709 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70966 ave 70966 max 70966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70966 Ave neighs/atom = 611.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735282 -489.59981 -489.59981 -62.198036 116.9662 13.275499 -316.8358 -489.59981 0 1735300 -489.59997 -489.59997 20.440855 39.679444 -34.245027 55.888147 -489.59997 0 1735400 -489.6 -489.6 -1.5012959 11.920407 -10.103293 -6.3210015 -489.6 0 1735500 -489.6 -489.6 -1.4380113 0.021368204 -0.5634553 -3.7719468 -489.6 0 1735600 -489.6 -489.6 -0.56780626 -0.11749241 -1.1116559 -0.47427043 -489.6 0 1735700 -489.6 -489.6 -0.0060930655 0.089409151 0.02980975 -0.1374981 -489.6 0 1735800 -489.6 -489.6 0.014580954 0.0057311244 0.022367869 0.015643869 -489.6 0 1735900 -489.6 -489.6 5.2280209e-05 3.9473633e-06 0.00040144887 -0.00024855561 -489.6 0 1735956 -489.6 -489.6 0.0011177686 0.0014086802 0.00032177373 0.001622852 -489.6 0 Loop time of 8.82076 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.599809111 -489.600000208 -489.600000208 Force two-norm initial, final = 0.280676 1.75985e-06 Force max component initial, final = 0.251539 1.28842e-06 Final line search alpha, max atom move = 1 1.28842e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0781 | 8.0781 | 8.0781 | 0.0 | 91.58 Neigh | 0.16581 | 0.16581 | 0.16581 | 0.0 | 1.88 Comm | 0.14447 | 0.14447 | 0.14447 | 0.0 | 1.64 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.02 Other | | 0.4306 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70962 ave 70962 max 70962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70962 Ave neighs/atom = 611.741 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 : 1735956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735956 -489.66072 -489.66072 -141.4885 242.14124 27.581895 -694.18865 -489.66072 0 1736000 -489.6615 -489.6615 3.1212983 -21.787118 -21.725943 52.876956 -489.6615 0 1736100 -489.66155 -489.66155 -0.37358826 2.189965 7.3944015 -10.705131 -489.66155 0 1736200 -489.66156 -489.66156 1.1368359 0.11513009 1.4586968 1.836681 -489.66156 0 1736300 -489.66156 -489.66156 -0.014434449 -0.072139915 -0.035254213 0.064090781 -489.66156 0 1736379 -489.66156 -489.66156 0.00069763193 0.0017894529 -0.00012197362 0.00042541652 -489.66156 0 Loop time of 5.72163 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 = -489.660720867 -489.661558641 -489.661558641 Force two-norm initial, final = 0.608649 1.61877e-06 Force max component initial, final = 0.551096 1.42035e-06 Final line search alpha, max atom move = 1 1.42035e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9966 | 4.9966 | 4.9966 | 0.0 | 87.33 Neigh | 0.28575 | 0.28575 | 0.28575 | 0.0 | 4.99 Comm | 0.14163 | 0.14163 | 0.14163 | 0.0 | 2.48 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.02 Other | | 0.2965 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736379 -489.75383 -489.75383 -210.09348 365.72051 47.952537 -1043.9535 -489.75383 0 1736400 -489.75543 -489.75543 79.765847 123.29861 81.814404 34.184522 -489.75543 0 1736500 -489.75574 -489.75574 15.208142 53.852202 -21.613526 13.385748 -489.75574 0 1736600 -489.75574 -489.75574 1.4314723 2.8429714 1.3443698 0.10707567 -489.75574 0 1736700 -489.75574 -489.75574 0.42410289 0.0067681737 1.4687686 -0.20322813 -489.75574 0 1736800 -489.75574 -489.75574 -0.035869752 -0.040010421 -0.21472429 0.14712546 -489.75574 0 1736900 -489.75574 -489.75574 -0.0018428893 0.0047173768 -0.031714147 0.021468102 -489.75574 0 1737000 -489.75574 -489.75574 -0.00071465981 -0.0012087724 0.0012727245 -0.0022079315 -489.75574 0 1737069 -489.75574 -489.75574 0.00022449456 0.00093495249 7.462048e-05 -0.00033608928 -489.75574 0 Loop time of 9.19634 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.753827752 -489.755744214 -489.755744214 Force two-norm initial, final = 0.915958 7.96025e-07 Force max component initial, final = 0.828673 7.41957e-07 Final line search alpha, max atom move = 1 7.41957e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.228 | 8.228 | 8.228 | 0.0 | 89.47 Neigh | 0.3426 | 0.3426 | 0.3426 | 0.0 | 3.73 Comm | 0.19663 | 0.19663 | 0.19663 | 0.0 | 2.14 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.013657 | 0.013657 | 0.013657 | 0.0 | 0.15 Other | | 0.4151 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70970 ave 70970 max 70970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70970 Ave neighs/atom = 611.81 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737069 -489.87799 -489.87799 -276.39098 470.15028 71.891321 -1371.2145 -489.87799 0 1737100 -489.88096 -489.88096 130.91832 162.89244 6.5778548 223.28465 -489.88096 0 1737200 -489.88134 -489.88134 19.568863 -0.39433229 4.8882476 54.212673 -489.88134 0 1737300 -489.88135 -489.88135 -1.2557432 -2.5745608 0.31541229 -1.508081 -489.88135 0 1737400 -489.88135 -489.88135 -0.76914466 -3.076421 0.38901456 0.37997247 -489.88135 0 1737500 -489.88135 -489.88135 0.14608472 0.10840403 0.099640696 0.23020944 -489.88135 0 1737600 -489.88135 -489.88135 0.0039688558 0.01449816 0.011477281 -0.014068874 -489.88135 0 1737700 -489.88135 -489.88135 0.001466935 -0.0067441814 0.0018155239 0.0093294624 -489.88135 0 1737800 -489.88135 -489.88135 -1.7014605e-05 0.00023474303 4.6056437e-05 -0.00033184328 -489.88135 0 1737833 -489.88135 -489.88135 4.7968179e-09 8.1160962e-08 4.931459e-08 -1.160851e-07 -489.88135 0 Loop time of 10.2185 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.877987689 -489.881348042 -489.881348042 Force two-norm initial, final = 1.20106 2.71636e-09 Force max component initial, final = 1.08827 6.26345e-10 Final line search alpha, max atom move = 1 6.26345e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1921 | 9.1921 | 9.1921 | 0.0 | 89.96 Neigh | 0.3516 | 0.3516 | 0.3516 | 0.0 | 3.44 Comm | 0.18852 | 0.18852 | 0.18852 | 0.0 | 1.84 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.02 Other | | 0.4842 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 612.224 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737833 -490.03131 -490.03131 -338.42208 553.46697 99.171933 -1667.9051 -490.03131 0 1737900 -490.03615 -490.03615 -9.2679971 23.163208 122.15148 -173.11867 -490.03615 0 1738000 -490.03636 -490.03636 -1.6915863 1.8999579 -16.126422 9.1517054 -490.03636 0 1738100 -490.03638 -490.03638 0.27656807 1.0478583 -0.24724395 0.029089872 -490.03638 0 1738200 -490.03638 -490.03638 0.084988325 -0.54579197 -0.13023831 0.93099526 -490.03638 0 1738300 -490.03638 -490.03638 -0.00081633397 0.0003330699 8.7222153e-05 -0.002869294 -490.03638 0 1738400 -490.03638 -490.03638 -0.00010109893 -5.4522529e-05 -0.00018363832 -6.5135937e-05 -490.03638 0 1738500 -490.03638 -490.03638 -7.2344892e-07 2.6050048e-07 -3.9971568e-06 1.5663095e-06 -490.03638 0 1738600 -490.03638 -490.03638 3.4513838e-08 4.0072186e-07 -1.7287667e-07 -1.2430368e-07 -490.03638 0 1738659 -490.03638 -490.03638 -3.4794816e-08 -8.3562632e-08 2.4489239e-09 -2.3270739e-08 -490.03638 0 Loop time of 11.1661 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 = -490.031310088 -490.036380923 -490.036380923 Force two-norm initial, final = 1.45718 7.28689e-11 Force max component initial, final = 1.32346 6.62776e-11 Final line search alpha, max atom move = 1 6.62776e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8512 | 9.8512 | 9.8512 | 0.0 | 88.22 Neigh | 0.5441 | 0.5441 | 0.5441 | 0.0 | 4.87 Comm | 0.21014 | 0.21014 | 0.21014 | 0.0 | 1.88 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 0.02 Other | | 0.5585 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738659 -490.21108 -490.21108 -391.32653 612.11259 135.85175 -1921.9439 -490.21108 0 1738700 -490.21735 -490.21735 6.5998802 -127.22402 199.71067 -52.687002 -490.21735 0 1738800 -490.21796 -490.21796 6.2331698 11.246738 0.81884148 6.63393 -490.21796 0 1738900 -490.21797 -490.21797 0.91796755 -0.15649152 1.9482483 0.96214591 -490.21797 0 1739000 -490.21797 -490.21797 -0.042962759 1.0554567 -1.2120437 0.027698699 -490.21797 0 1739100 -490.21797 -490.21797 -0.0045047241 -0.013882026 -0.022422979 0.022790833 -490.21797 0 1739200 -490.21797 -490.21797 -0.00089992656 -0.00078489599 -0.00045844046 -0.0014564432 -490.21797 0 1739300 -490.21797 -490.21797 -7.9096191e-06 5.4704731e-05 -5.9068941e-05 -1.9364647e-05 -490.21797 0 1739400 -490.21797 -490.21797 4.8750884e-08 3.8956363e-07 6.8086602e-07 -9.24177e-07 -490.21797 0 1739500 -490.21797 -490.21797 -1.1539321e-08 7.7692904e-09 -4.7100301e-10 -4.191625e-08 -490.21797 0 1739573 -490.21797 -490.21797 -1.5585455e-08 -1.3831834e-08 -1.6505783e-08 -1.6418747e-08 -490.21797 0 Loop time of 12.083 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 = -490.211082483 -490.217969454 -490.217969454 Force two-norm initial, final = 1.67456 2.24356e-11 Force max component initial, final = 1.52464 1.30907e-11 Final line search alpha, max atom move = 1 1.30907e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.966 | 10.966 | 10.966 | 0.0 | 90.76 Neigh | 0.36397 | 0.36397 | 0.36397 | 0.0 | 3.01 Comm | 0.25119 | 0.25119 | 0.25119 | 0.0 | 2.08 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.014159 | 0.014159 | 0.014159 | 0.0 | 0.12 Other | | 0.4872 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71102 ave 71102 max 71102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71102 Ave neighs/atom = 612.948 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739573 -490.41329 -490.41329 -434.45193 633.03605 179.97627 -2116.3681 -490.41329 0 1739600 -490.42079 -490.42079 222.45627 447.1238 -79.577656 299.82267 -490.42079 0 1739700 -490.42187 -490.42187 -19.992192 -28.224495 -12.016888 -19.735192 -490.42187 0 1739800 -490.42189 -490.42189 2.9522887 1.2666669 9.4114578 -1.8212584 -490.42189 0 1739900 -490.42189 -490.42189 2.8848289 0.41286185 3.4548525 4.7867723 -490.42189 0 1740000 -490.42189 -490.42189 1.5672004 0.66799442 2.1901915 1.8434153 -490.42189 0 1740100 -490.42189 -490.42189 0.018444893 0.018136594 -0.0069626662 0.044160751 -490.42189 0 1740200 -490.42189 -490.42189 0.0011232132 0.0025113675 0.00034216199 0.00051611029 -490.42189 0 1740300 -490.42189 -490.42189 1.4024094e-08 -1.6787508e-07 1.4031742e-07 6.9629934e-08 -490.42189 0 1740364 -490.42189 -490.42189 -6.3693406e-09 5.4069107e-09 2.2866648e-10 -2.4743599e-08 -490.42189 0 Loop time of 10.5893 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.413293966 -490.421887525 -490.421887525 Force two-norm initial, final = 1.83753 6.43577e-11 Force max component initial, final = 1.67837 1.96259e-11 Final line search alpha, max atom move = 1 1.96259e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4788 | 9.4788 | 9.4788 | 0.0 | 89.51 Neigh | 0.3984 | 0.3984 | 0.3984 | 0.0 | 3.76 Comm | 0.19122 | 0.19122 | 0.19122 | 0.0 | 1.81 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0016661 | 0.0016661 | 0.0016661 | 0.0 | 0.02 Other | | 0.5188 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740364 -490.63232 -490.63232 -460.52323 623.671 235.53755 -2240.7782 -490.63232 0 1740400 -490.64162 -490.64162 -79.465708 -338.70284 140.75457 -40.44885 -490.64162 0 1740500 -490.64224 -490.64224 1.55022 -10.25219 3.2359456 11.666904 -490.64224 0 1740600 -490.64225 -490.64225 0.92128874 -0.035936895 -1.9478026 4.7476057 -490.64225 0 1740700 -490.64225 -490.64225 -1.1323204 -1.1054053 -2.5831969 0.29164108 -490.64225 0 1740800 -490.64226 -490.64226 -0.00055302718 0.0066397419 0.0037159822 -0.012014806 -490.64226 0 1740900 -490.64226 -490.64226 0.0030602209 -0.0046205598 0.0048820297 0.0089191928 -490.64226 0 1740904 -490.64226 -490.64226 -0.0051668693 -0.0037335166 -0.0058814303 -0.005885661 -490.64226 0 Loop time of 7.391 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.632315946 -490.642255199 -490.642255199 Force two-norm initial, final = 1.94015 7.32638e-06 Force max component initial, final = 1.77646 4.66697e-06 Final line search alpha, max atom move = 1 4.66697e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5221 | 6.5221 | 6.5221 | 0.0 | 88.24 Neigh | 0.39245 | 0.39245 | 0.39245 | 0.0 | 5.31 Comm | 0.13387 | 0.13387 | 0.13387 | 0.0 | 1.81 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.02 Other | | 0.3411 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740904 -490.86053 -490.86053 -469.84751 570.08016 303.36203 -2282.9847 -490.86053 0 1741000 -490.87113 -490.87113 0.71412758 28.084522 -32.787697 6.8455573 -490.87113 0 1741100 -490.87118 -490.87118 6.2412822 1.23481 13.774637 3.7144 -490.87118 0 1741200 -490.87118 -490.87118 -0.68761898 -0.98469945 -1.290843 0.21268547 -490.87118 0 1741300 -490.87118 -490.87118 0.40976224 1.8819347 -1.6853597 1.0327117 -490.87118 0 1741400 -490.87118 -490.87118 0.0034441943 0.00225044 0.012505982 -0.0044238391 -490.87118 0 1741500 -490.87118 -490.87118 0.00059220375 0.0031809303 -0.000725427 -0.00067889207 -490.87118 0 1741600 -490.87118 -490.87118 4.9814779e-05 -2.042394e-05 0.00021519247 -4.5324191e-05 -490.87118 0 1741700 -490.87118 -490.87118 2.8401219e-09 5.3544371e-09 1.4590123e-08 -1.1424195e-08 -490.87118 0 1741729 -490.87118 -490.87118 8.4554188e-09 1.8038223e-08 1.2732435e-08 -5.4044016e-09 -490.87118 0 Loop time of 11.1391 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 = energy tolerance Energy initial, next-to-last, final = -490.860531246 -490.871183838 -490.871183838 Force two-norm initial, final = 1.97103 2.79809e-11 Force max component initial, final = 1.80932 1.42875e-11 Final line search alpha, max atom move = 1 1.42875e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9222 | 9.9222 | 9.9222 | 0.0 | 89.08 Neigh | 0.50311 | 0.50311 | 0.50311 | 0.0 | 4.52 Comm | 0.23977 | 0.23977 | 0.23977 | 0.0 | 2.15 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.02 Other | | 0.4718 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741729 -491.08826 -491.08826 -463.65719 460.90224 382.02138 -2233.8952 -491.08826 0 1741800 -491.09855 -491.09855 -31.553046 -24.687609 10.260773 -80.232303 -491.09855 0 1741900 -491.09874 -491.09874 -3.8105907 -10.251611 0.75955249 -1.9397135 -491.09874 0 1742000 -491.09874 -491.09874 -3.6813978 -3.7294194 -0.3051313 -7.0096426 -491.09874 0 1742100 -491.09874 -491.09874 -0.34759222 -0.20991736 -0.47659225 -0.35626705 -491.09874 0 1742200 -491.09874 -491.09874 -0.037458167 -0.04318754 -0.001120116 -0.068066845 -491.09874 0 1742300 -491.09874 -491.09874 0.00010034201 0.00035451143 0.0011182625 -0.0011717479 -491.09874 0 1742400 -491.09874 -491.09874 0.00025222129 0.00032015725 -0.00010177195 0.00053827857 -491.09874 0 1742500 -491.09874 -491.09874 9.7338015e-07 1.0001165e-06 9.9731925e-07 9.2270474e-07 -491.09874 0 1742597 -491.09874 -491.09874 -1.1102761e-09 -2.1205876e-09 -1.2939685e-09 8.3727791e-11 -491.09874 0 Loop time of 11.5948 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.08826156 -491.09874382 -491.09874382 Force two-norm initial, final = 1.92309 3.62998e-12 Force max component initial, final = 1.76983 1.67916e-12 Final line search alpha, max atom move = 1 1.67916e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 89.50 Neigh | 0.36668 | 0.36668 | 0.36668 | 0.0 | 3.16 Comm | 0.24518 | 0.24518 | 0.24518 | 0.0 | 2.11 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 0.02 Other | | 0.6033 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742597 -491.304 -491.304 -436.46091 291.30593 472.35678 -2073.0455 -491.304 0 1742600 -491.30902 -491.30902 -965.11891 -1342.0002 -2108.4565 555.09999 -491.30902 0 1742700 -491.31328 -491.31328 13.837291 21.133765 11.694976 8.6831302 -491.31328 0 1742800 -491.31332 -491.31332 -1.1442473 -0.70279164 -1.6208214 -1.1091289 -491.31332 0 1742900 -491.31332 -491.31332 -0.64662431 0.87333953 -2.3176258 -0.49558663 -491.31332 0 1743000 -491.31332 -491.31332 0.014010963 0.029963881 -0.026894555 0.038963564 -491.31332 0 1743100 -491.31332 -491.31332 0.0078351363 0.0092729412 0.0072794099 0.0069530577 -491.31332 0 1743106 -491.31332 -491.31332 0.0016701443 0.0038621386 -0.00041972171 0.0015680161 -491.31332 0 Loop time of 7.09095 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 = -491.304001931 -491.313318564 -491.313318564 Force two-norm initial, final = 1.78606 3.36554e-06 Force max component initial, final = 1.64188 3.05749e-06 Final line search alpha, max atom move = 1 3.05749e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1621 | 6.1621 | 6.1621 | 0.0 | 86.90 Neigh | 0.50788 | 0.50788 | 0.50788 | 0.0 | 7.16 Comm | 0.12855 | 0.12855 | 0.12855 | 0.0 | 1.81 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.02 Other | | 0.291 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9223 ave 9223 max 9223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743106 -491.4953 -491.4953 -382.41467 84.907597 571.24983 -1803.4014 -491.4953 0 1743200 -491.50251 -491.50251 1.5250403 25.276637 -15.888736 -4.8127804 -491.50251 0 1743300 -491.50257 -491.50257 1.1500511 1.3470096 -0.75412706 2.8572708 -491.50257 0 1743400 -491.50257 -491.50257 -4.029131 -5.2212789 -5.4967136 -1.3694005 -491.50257 0 1743500 -491.50257 -491.50257 -3.1649596 -6.220923 -2.5420609 -0.73189504 -491.50257 0 1743600 -491.50257 -491.50257 -0.01558342 -0.084021677 0.078016085 -0.040744668 -491.50257 0 1743700 -491.50257 -491.50257 2.3490649e-05 -0.00018388994 0.00014549578 0.00010886611 -491.50257 0 1743782 -491.50257 -491.50257 7.191784e-06 6.1233886e-06 7.4817038e-06 7.9702596e-06 -491.50257 0 Loop time of 9.00317 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 = -491.495303198 -491.502574339 -491.502574339 Force two-norm initial, final = 1.57538 1.35136e-08 Force max component initial, final = 1.42792 6.31229e-09 Final line search alpha, max atom move = 1 6.31229e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0843 | 8.0843 | 8.0843 | 0.0 | 89.79 Neigh | 0.37099 | 0.37099 | 0.37099 | 0.0 | 4.12 Comm | 0.23075 | 0.23075 | 0.23075 | 0.0 | 2.56 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 0.02 Other | | 0.3153 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743782 -491.65041 -491.65041 -310.82045 -155.78885 669.24157 -1445.9141 -491.65041 0 1743800 -491.65421 -491.65421 139.765 198.2855 188.46764 32.541881 -491.65421 0 1743900 -491.6552 -491.6552 -1.3703787 -2.4168277 1.8387479 -3.5330562 -491.6552 0 1744000 -491.65521 -491.65521 -1.9568226 -1.9812046 -2.0312174 -1.8580456 -491.65521 0 1744100 -491.65521 -491.65521 -0.094715342 -0.15902089 -0.091611117 -0.033514023 -491.65521 0 1744200 -491.65521 -491.65521 0.0020063435 0.042939161 -0.030863403 -0.0060567268 -491.65521 0 1744300 -491.65521 -491.65521 -5.4245065e-05 3.7129291e-05 7.785715e-05 -0.00027772164 -491.65521 0 1744400 -491.65521 -491.65521 -4.7151662e-06 -4.4148256e-06 -5.241127e-06 -4.4895459e-06 -491.65521 0 1744500 -491.65521 -491.65521 3.9508721e-08 5.7401205e-09 2.6947599e-07 -1.5668995e-07 -491.65521 0 1744593 -491.65521 -491.65521 5.3036167e-09 9.272267e-09 1.225874e-08 -5.6201566e-09 -491.65521 0 Loop time of 10.7868 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.650406276 -491.655214276 -491.655214276 Force two-norm initial, final = 1.32624 1.86245e-11 Force max component initial, final = 1.14459 9.70011e-12 Final line search alpha, max atom move = 1 9.70011e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7825 | 9.7825 | 9.7825 | 0.0 | 90.69 Neigh | 0.32937 | 0.32937 | 0.32937 | 0.0 | 3.05 Comm | 0.19269 | 0.19269 | 0.19269 | 0.0 | 1.79 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 0.02 Other | | 0.4802 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744593 -491.76061 -491.76061 -222.6475 -408.31512 760.97152 -1020.5989 -491.76061 0 1744600 -491.76225 -491.76225 71.142009 191.1752 29.797729 -7.5469051 -491.76225 0 1744700 -491.7631 -491.7631 -5.6523287 -5.1919294 20.615741 -32.380798 -491.7631 0 1744800 -491.76311 -491.76311 -4.0451634 -2.7174006 -5.5830209 -3.8350688 -491.76311 0 1744900 -491.76312 -491.76312 -0.80512266 -1.1659317 0.13571706 -1.3851533 -491.76312 0 1745000 -491.76312 -491.76312 0.42143379 -0.011610673 0.5175214 0.75839063 -491.76312 0 1745100 -491.76312 -491.76312 0.028523662 -0.078874926 0.17166718 -0.0072212669 -491.76312 0 1745200 -491.76312 -491.76312 0.00122831 0.00027039297 0.002643598 0.00077093911 -491.76312 0 1745300 -491.76312 -491.76312 -0.0016180181 -0.0016322008 -0.0016313674 -0.001590486 -491.76312 0 1745400 -491.76312 -491.76312 1.1232692e-08 7.2676296e-09 1.8343332e-08 8.0871157e-09 -491.76312 0 1745500 -491.76312 -491.76312 -2.6218353e-08 -3.1711098e-08 -2.658455e-08 -2.0359412e-08 -491.76312 0 1745516 -491.76312 -491.76312 -3.6843336e-09 -2.4243558e-09 -1.4003724e-08 5.3750785e-09 -491.76312 0 Loop time of 12.2133 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.760607042 -491.76311584 -491.76311584 Force two-norm initial, final = 1.09418 1.29573e-11 Force max component initial, final = 0.80776 1.10787e-11 Final line search alpha, max atom move = 1 1.10787e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.995 | 10.995 | 10.995 | 0.0 | 90.02 Neigh | 0.42664 | 0.42664 | 0.42664 | 0.0 | 3.49 Comm | 0.21685 | 0.21685 | 0.21685 | 0.0 | 1.78 Output | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.00 Modify | 0.014264 | 0.014264 | 0.014264 | 0.0 | 0.12 Other | | 0.5603 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745516 -491.82214 -491.82214 -130.99827 -649.79357 828.5047 -571.70594 -491.82214 0 1745600 -491.82309 -491.82309 4.2482574 3.4058752 2.9927175 6.3461795 -491.82309 0 1745700 -491.82309 -491.82309 -2.031385 -2.7593585 -1.9487508 -1.3860457 -491.82309 0 1745800 -491.82309 -491.82309 0.037208091 0.15165796 0.030321767 -0.070355457 -491.82309 0 1745900 -491.82309 -491.82309 -0.0071025134 -0.0034138474 -0.01305762 -0.0048360729 -491.82309 0 1746000 -491.82309 -491.82309 -4.3221341e-05 0.00011229225 0.00013575141 -0.00037770769 -491.82309 0 1746100 -491.82309 -491.82309 1.7490852e-08 5.1812936e-08 6.9090784e-08 -6.8431164e-08 -491.82309 0 1746165 -491.82309 -491.82309 -1.9686011e-09 -8.0438416e-09 -1.1804294e-09 3.3184677e-09 -491.82309 0 Loop time of 8.51858 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 = -491.822144622 -491.823093823 -491.823093823 Force two-norm initial, final = 0.961248 2.16003e-11 Force max component initial, final = 0.655643 6.36671e-12 Final line search alpha, max atom move = 1 6.36671e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6667 | 7.6667 | 7.6667 | 0.0 | 90.00 Neigh | 0.24834 | 0.24834 | 0.24834 | 0.0 | 2.92 Comm | 0.17512 | 0.17512 | 0.17512 | 0.0 | 2.06 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.02 Other | | 0.4268 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746165 -491.83742 -491.83742 -34.762331 -829.88566 867.2173 -141.61864 -491.83742 0 1746200 -491.83772 -491.83772 0.76336611 -1.5940513 12.938733 -9.0545837 -491.83772 0 1746300 -491.83773 -491.83773 0.2922454 0.25136974 3.2559369 -2.6305705 -491.83773 0 1746400 -491.83773 -491.83773 -0.3359161 -0.74196849 -1.0875913 0.82181147 -491.83773 0 1746500 -491.83773 -491.83773 -0.029189835 0.026837176 -0.020052592 -0.094354088 -491.83773 0 1746600 -491.83773 -491.83773 5.6454801e-06 1.9805267e-06 1.055361e-05 4.402303e-06 -491.83773 0 1746700 -491.83773 -491.83773 3.2784931e-09 4.5387211e-09 9.0183848e-10 4.3949197e-09 -491.83773 0 1746800 -491.83773 -491.83773 1.8115515e-08 1.3655389e-08 2.6983651e-08 1.3707505e-08 -491.83773 0 1746824 -491.83773 -491.83773 -6.3646417e-10 6.3560822e-09 -2.7701065e-09 -5.4953682e-09 -491.83773 0 Loop time of 8.57552 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 = -491.837416069 -491.837725505 -491.837725505 Force two-norm initial, final = 0.957647 8.64759e-12 Force max component initial, final = 0.686229 5.03118e-12 Final line search alpha, max atom move = 1 5.03118e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9705 | 7.9705 | 7.9705 | 0.0 | 92.94 Neigh | 0.077836 | 0.077836 | 0.077836 | 0.0 | 0.91 Comm | 0.15281 | 0.15281 | 0.15281 | 0.0 | 1.78 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.02 Other | | 0.3726 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746824 -491.81409 -491.81409 55.448345 -938.68295 874.43797 230.59002 -491.81409 0 1746900 -491.81449 -491.81449 6.7686147 -2.2505649 30.844816 -8.2884067 -491.81449 0 1747000 -491.81449 -491.81449 -0.12166484 -0.16292642 -1.7393366 1.5372685 -491.81449 0 1747100 -491.81449 -491.81449 0.16166231 -0.23213357 0.85055168 -0.13343117 -491.81449 0 1747200 -491.81449 -491.81449 -0.19163527 -0.2380342 -0.11328477 -0.22358684 -491.81449 0 1747300 -491.81449 -491.81449 -0.0061699931 -0.014923482 0.011088596 -0.014675094 -491.81449 0 1747400 -491.81449 -491.81449 -2.9637092e-05 0.00041463286 -0.00084485106 0.00034130693 -491.81449 0 1747500 -491.81449 -491.81449 6.4129322e-06 -1.1427556e-07 1.7299058e-05 2.0540143e-06 -491.81449 0 1747600 -491.81449 -491.81449 2.1826283e-08 2.902795e-08 1.9753444e-08 1.6697455e-08 -491.81449 0 1747697 -491.81449 -491.81449 -2.1703312e-08 -1.5329009e-08 -3.0724293e-09 -4.6708499e-08 -491.81449 0 Loop time of 11.3575 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.814088474 -491.814488887 -491.814488887 Force two-norm initial, final = 1.03353 3.92157e-11 Force max component initial, final = 0.742765 3.69585e-11 Final line search alpha, max atom move = 1 3.69585e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.439 | 10.439 | 10.439 | 0.0 | 91.92 Neigh | 0.062282 | 0.062282 | 0.062282 | 0.0 | 0.55 Comm | 0.30231 | 0.30231 | 0.30231 | 0.0 | 2.66 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0017967 | 0.0017967 | 0.0017967 | 0.0 | 0.02 Other | | 0.5513 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 1747697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747697 -491.83752 -491.83752 -51.735259 2.2998554 65.62547 -223.1311 -491.83752 0 1747700 -491.83757 -491.83757 -45.745039 115.28865 -296.42933 43.905562 -491.83757 0 1747800 -491.83763 -491.83763 2.0558752 1.9842164 2.5571342 1.626275 -491.83763 0 1747900 -491.83763 -491.83763 0.067593241 0.38015107 -0.91106737 0.73369602 -491.83763 0 1747962 -491.83763 -491.83763 -0.0041131892 -0.031520305 0.04306587 -0.023885133 -491.83763 0 Loop time of 3.70929 on 1 procs for 265 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.837520541 -491.837633567 -491.837633567 Force two-norm initial, final = 0.19365 4.64524e-05 Force max component initial, final = 0.176565 3.40763e-05 Final line search alpha, max atom move = 1 3.40763e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.205 | 3.205 | 3.205 | 0.0 | 86.40 Neigh | 0.26799 | 0.26799 | 0.26799 | 0.0 | 7.22 Comm | 0.080671 | 0.080671 | 0.080671 | 0.0 | 2.17 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.01 Other | | 0.1549 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747962 -491.7899 -491.7899 106.69319 -991.33875 854.62803 456.79031 -491.7899 0 1748000 -491.7906 -491.7906 7.6315886 20.532632 -13.015493 15.377627 -491.7906 0 1748100 -491.79063 -491.79063 0.029933446 -0.080384328 -0.22298308 0.39316775 -491.79063 0 1748200 -491.79063 -491.79063 0.083951903 1.9415216 -0.50946646 -1.1801994 -491.79063 0 1748300 -491.79063 -491.79063 0.10133252 0.087482295 0.082400136 0.13411514 -491.79063 0 1748400 -491.79063 -491.79063 -0.0043045522 0.0062588147 0.012742957 -0.031915428 -491.79063 0 1748500 -491.79063 -491.79063 0.00035282638 0.00069295103 0.00042617448 -6.0646371e-05 -491.79063 0 1748600 -491.79063 -491.79063 3.9825882e-07 -2.7111286e-06 2.3846331e-06 1.521272e-06 -491.79063 0 1748627 -491.79063 -491.79063 1.1856646e-05 7.8861625e-06 9.2973254e-06 1.8386451e-05 -491.79063 0 Loop time of 8.75592 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 = -491.789899563 -491.790633609 -491.790633609 Force two-norm initial, final = 1.10403 1.75744e-08 Force max component initial, final = 0.784432 1.4548e-08 Final line search alpha, max atom move = 1 1.4548e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9553 | 7.9553 | 7.9553 | 0.0 | 90.86 Neigh | 0.19346 | 0.19346 | 0.19346 | 0.0 | 2.21 Comm | 0.19301 | 0.19301 | 0.19301 | 0.0 | 2.20 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.02 Other | | 0.4124 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748627 -491.7264 -491.7264 142.21147 -966.51545 778.27141 614.87843 -491.7264 0 1748700 -491.72744 -491.72744 -23.862781 -35.996606 -9.2159052 -26.375832 -491.72744 0 1748800 -491.72745 -491.72745 -0.021299984 -0.61563924 0.58854607 -0.03680678 -491.72745 0 1748900 -491.72746 -491.72746 -0.11774594 -0.22628783 -0.10715627 -0.019793709 -491.72746 0 1749000 -491.72746 -491.72746 -0.00053518471 0.011734946 -0.0089095224 -0.0044309776 -491.72746 0 1749100 -491.72746 -491.72746 3.1210214e-05 -6.4835459e-06 6.1474994e-05 3.8639194e-05 -491.72746 0 1749192 -491.72746 -491.72746 -9.7096414e-09 6.2526023e-08 1.1938119e-07 -2.1103613e-07 -491.72746 0 Loop time of 7.49915 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.726403668 -491.727455103 -491.727455103 Force two-norm initial, final = 1.10849 4.14646e-10 Force max component initial, final = 0.764833 1.66985e-10 Final line search alpha, max atom move = 1 1.66985e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8362 | 6.8362 | 6.8362 | 0.0 | 91.16 Neigh | 0.1963 | 0.1963 | 0.1963 | 0.0 | 2.62 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 1.74 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.02 Other | | 0.3348 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749192 -491.65811 -491.65811 150.78745 -884.31389 671.14351 665.53272 -491.65811 0 1749200 -491.65898 -491.65898 -6.7557652 211.41079 -244.28159 12.603504 -491.65898 0 1749300 -491.65923 -491.65923 4.9164432 8.5294829 10.127739 -3.9078926 -491.65923 0 1749400 -491.65923 -491.65923 -1.005785 0.038794818 -1.1992312 -1.8569185 -491.65923 0 1749500 -491.65923 -491.65923 -0.045918186 -0.24009804 -0.33839617 0.44073965 -491.65923 0 1749600 -491.65923 -491.65923 0.038902737 -0.13599442 0.13998685 0.11271578 -491.65923 0 1749700 -491.65923 -491.65923 -0.00029304216 -0.0020440378 0.0014975731 -0.00033266172 -491.65923 0 1749800 -491.65923 -491.65923 -2.4743091e-05 -9.2773184e-05 5.196358e-05 -3.341967e-05 -491.65923 0 1749900 -491.65923 -491.65923 9.1203681e-08 -6.0669448e-08 -8.2074582e-07 1.1550263e-06 -491.65923 0 1750000 -491.65923 -491.65923 -4.1717709e-08 -1.8914544e-08 -5.0890428e-08 -5.5348156e-08 -491.65923 0 1750100 -491.65923 -491.65923 -1.3530742e-08 -2.9891935e-08 -2.3772899e-08 1.307261e-08 -491.65923 0 1750168 -491.65923 -491.65923 -1.1830551e-10 2.92231e-09 -6.3890763e-09 3.1118498e-09 -491.65923 0 Loop time of 12.7045 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.658109387 -491.659232543 -491.659232543 Force two-norm initial, final = 1.03996 6.62546e-12 Force max component initial, final = 0.699838 5.05545e-12 Final line search alpha, max atom move = 1 5.05545e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.673 | 11.673 | 11.673 | 0.0 | 91.88 Neigh | 0.18201 | 0.18201 | 0.18201 | 0.0 | 1.43 Comm | 0.24095 | 0.24095 | 0.24095 | 0.0 | 1.90 Output | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.00 Modify | 0.0020738 | 0.0020738 | 0.0020738 | 0.0 | 0.02 Other | | 0.6064 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750168 -491.59453 -491.59453 140.91241 -743.6763 545.89995 620.51357 -491.59453 0 1750200 -491.59542 -491.59542 6.5130454 8.4516205 7.5988979 3.488618 -491.59542 0 1750300 -491.59547 -491.59547 2.5772086 0.56847997 2.0706331 5.0925126 -491.59547 0 1750400 -491.59547 -491.59547 0.22108525 0.062375121 -0.49377242 1.0946531 -491.59547 0 1750500 -491.59547 -491.59547 -0.1461385 -0.11985925 -0.12603764 -0.19251861 -491.59547 0 1750600 -491.59547 -491.59547 -0.0011180119 0.0079560832 0.005251794 -0.016561913 -491.59547 0 1750700 -491.59547 -491.59547 -7.0136401e-05 -0.00012167291 -1.339557e-05 -7.5340718e-05 -491.59547 0 1750800 -491.59547 -491.59547 -1.0122831e-06 1.477289e-06 8.4098214e-06 -1.292396e-05 -491.59547 0 1750900 -491.59547 -491.59547 2.2693227e-08 -2.6431418e-08 -3.9814617e-08 1.3432572e-07 -491.59547 0 1750929 -491.59547 -491.59547 1.5814833e-09 4.7712226e-09 -3.1207063e-09 3.0939336e-09 -491.59547 0 Loop time of 9.96418 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 = -491.594525981 -491.595466411 -491.595466411 Force two-norm initial, final = 0.895764 1.03589e-11 Force max component initial, final = 0.588588 3.77754e-12 Final line search alpha, max atom move = 1 3.77754e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1071 | 9.1071 | 9.1071 | 0.0 | 91.40 Neigh | 0.21039 | 0.21039 | 0.21039 | 0.0 | 2.11 Comm | 0.18243 | 0.18243 | 0.18243 | 0.0 | 1.83 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.02 Other | | 0.4622 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 1750929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750929 -491.543 -491.543 114.72398 -566.92689 405.09462 506.00422 -491.543 0 1751000 -491.5436 -491.5436 -3.5722002 -0.056165125 -2.9891823 -7.6712533 -491.5436 0 1751100 -491.54361 -491.54361 -0.58160072 0.16118842 -0.45267804 -1.4533126 -491.54361 0 1751200 -491.54361 -491.54361 0.066608859 0.43202938 0.24306599 -0.4752688 -491.54361 0 1751300 -491.54361 -491.54361 0.026528969 0.079310574 -0.24775193 0.24802827 -491.54361 0 1751400 -491.54361 -491.54361 -5.2818234e-05 -0.0025788961 -0.0012159404 0.0036363818 -491.54361 0 1751500 -491.54361 -491.54361 4.4522418e-06 -0.00016437502 0.00024957262 -7.184087e-05 -491.54361 0 1751600 -491.54361 -491.54361 4.5020984e-09 -1.0413917e-07 -7.7450346e-08 1.9509582e-07 -491.54361 0 1751646 -491.54361 -491.54361 1.1270656e-07 1.197918e-08 6.1901988e-08 2.6423852e-07 -491.54361 0 Loop time of 9.35433 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.543002229 -491.543609484 -491.543609484 Force two-norm initial, final = 0.695091 2.38341e-10 Force max component initial, final = 0.448734 2.09137e-10 Final line search alpha, max atom move = 1 2.09137e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6391 | 8.6391 | 8.6391 | 0.0 | 92.35 Neigh | 0.11496 | 0.11496 | 0.11496 | 0.0 | 1.23 Comm | 0.13137 | 0.13137 | 0.13137 | 0.0 | 1.40 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.02 Other | | 0.467 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751646 -491.50868 -491.50868 73.998715 -365.68113 252.44811 335.22917 -491.50868 0 1751700 -491.50894 -491.50894 -0.052639661 -2.0280018 -4.1148906 5.9849735 -491.50894 0 1751800 -491.50895 -491.50895 0.045911053 -0.46049781 0.0095853695 0.5886456 -491.50895 0 1751900 -491.50895 -491.50895 -0.062058846 -0.38329115 0.11556545 0.081549154 -491.50895 0 1752000 -491.50895 -491.50895 -0.00011170545 -7.6709899e-05 9.9961435e-05 -0.00035836788 -491.50895 0 1752100 -491.50895 -491.50895 4.0001431e-07 -4.1594963e-06 -4.0922515e-06 9.4517907e-06 -491.50895 0 1752160 -491.50895 -491.50895 1.5962991e-08 -7.4387061e-09 4.4920502e-08 1.0407175e-08 -491.50895 0 Loop time of 6.82921 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.508679632 -491.508949545 -491.508949545 Force two-norm initial, final = 0.449987 2.04097e-10 Force max component initial, final = 0.289462 4.32679e-11 Final line search alpha, max atom move = 1 4.32679e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.172 | 6.172 | 6.172 | 0.0 | 90.38 Neigh | 0.18527 | 0.18527 | 0.18527 | 0.0 | 2.71 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 1.65 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.02 Other | | 0.3582 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752160 -491.49465 -491.49465 33.204029 -143.94955 102.51257 141.04907 -491.49465 0 1752200 -491.4947 -491.4947 -3.7348586 -1.9010184 -6.1928165 -3.1107408 -491.4947 0 1752300 -491.4947 -491.4947 -1.6788536 -1.6780681 -3.3545588 -0.0039339962 -491.4947 0 1752400 -491.4947 -491.4947 -0.18447246 -0.26820101 -0.0055507705 -0.27966559 -491.4947 0 1752500 -491.4947 -491.4947 -0.27810346 -0.12550223 -0.19745515 -0.51135301 -491.4947 0 1752600 -491.4947 -491.4947 0.20439112 0.34174047 0.080241697 0.1911912 -491.4947 0 1752700 -491.4947 -491.4947 0.001607375 0.004536761 -0.0071694006 0.0074547644 -491.4947 0 1752800 -491.4947 -491.4947 9.2256532e-06 0.00014854823 -0.00019961863 7.8747358e-05 -491.4947 0 1752900 -491.4947 -491.4947 2.9293855e-05 5.0882414e-05 7.4196389e-06 2.957951e-05 -491.4947 0 1752969 -491.4947 -491.4947 1.2563971e-08 1.5644481e-08 1.4330646e-08 7.7167853e-09 -491.4947 0 Loop time of 10.4326 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.49465182 -491.494703796 -491.494703796 Force two-norm initial, final = 0.183444 2.18105e-11 Force max component initial, final = 0.113951 1.23851e-11 Final line search alpha, max atom move = 1 1.23851e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7006 | 9.7006 | 9.7006 | 0.0 | 92.98 Neigh | 0.063233 | 0.063233 | 0.063233 | 0.0 | 0.61 Comm | 0.17953 | 0.17953 | 0.17953 | 0.0 | 1.72 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.001684 | 0.001684 | 0.001684 | 0.0 | 0.02 Other | | 0.487 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752969 -491.50208 -491.50208 -13.371034 78.368016 -50.092669 -68.388448 -491.50208 0 1753000 -491.50209 -491.50209 9.286045 12.241465 9.5070707 6.109599 -491.50209 0 1753100 -491.5021 -491.5021 -1.3779462 -2.4212819 0.16296241 -1.8755192 -491.5021 0 1753200 -491.5021 -491.5021 -0.73048175 -0.16015902 0.53225622 -2.5635425 -491.5021 0 1753300 -491.5021 -491.5021 -0.06798687 0.11123564 0.19760392 -0.51280017 -491.5021 0 1753400 -491.5021 -491.5021 -0.00069395754 -0.0012092107 -0.00064751622 -0.00022514572 -491.5021 0 1753500 -491.5021 -491.5021 -0.0006386904 -0.00036819308 -0.00099807146 -0.00054980667 -491.5021 0 1753600 -491.5021 -491.5021 -3.4059904e-07 -3.9224059e-07 -2.668741e-07 -3.6268243e-07 -491.5021 0 1753640 -491.5021 -491.5021 -6.0256061e-08 1.3059704e-07 2.8551879e-07 -5.9688401e-07 -491.5021 0 Loop time of 8.71527 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 = -491.502077526 -491.502096553 -491.502096553 Force two-norm initial, final = 0.0947176 5.48312e-10 Force max component initial, final = 0.0620377 4.7251e-10 Final line search alpha, max atom move = 1 4.7251e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1293 | 8.1293 | 8.1293 | 0.0 | 93.28 Neigh | 0.058813 | 0.058813 | 0.058813 | 0.0 | 0.67 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 1.67 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.02 Other | | 0.3802 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 1753640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753640 -491.53029 -491.53029 -57.694787 299.16808 -200.6261 -271.62634 -491.53029 0 1753700 -491.53048 -491.53048 -0.96355978 2.8666405 -4.4067068 -1.350613 -491.53048 0 1753800 -491.53048 -491.53048 0.89131395 1.0876888 -0.034254825 1.6205078 -491.53048 0 1753900 -491.53048 -491.53048 0.0023472535 0.049054108 -0.093795847 0.051783499 -491.53048 0 1754000 -491.53048 -491.53048 -0.00065350263 -0.00021035663 -0.0011388376 -0.00061131363 -491.53048 0 1754100 -491.53048 -491.53048 -6.8582974e-07 -8.6491803e-07 -2.2003545e-07 -9.7253574e-07 -491.53048 0 1754165 -491.53048 -491.53048 -3.3399151e-09 -7.9126256e-09 -1.0493236e-08 8.3861158e-09 -491.53048 0 Loop time of 6.88825 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.530294585 -491.53047722 -491.53047722 Force two-norm initial, final = 0.36488 1.72298e-11 Force max component initial, final = 0.236825 8.30687e-12 Final line search alpha, max atom move = 1 8.30687e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2686 | 6.2686 | 6.2686 | 0.0 | 91.00 Neigh | 0.062607 | 0.062607 | 0.062607 | 0.0 | 0.91 Comm | 0.16436 | 0.16436 | 0.16436 | 0.0 | 2.39 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.02 Other | | 0.3912 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 1754165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754165 -491.5768 -491.5768 -94.272983 502.29061 -345.55187 -439.55769 -491.5768 0 1754200 -491.57725 -491.57725 55.707319 75.104679 57.331512 34.685768 -491.57725 0 1754300 -491.57728 -491.57728 -0.44627491 -0.50522007 -1.0110647 0.17746002 -491.57728 0 1754400 -491.57728 -491.57728 0.081189976 -0.20852603 0.15181016 0.3002858 -491.57728 0 1754500 -491.57728 -491.57728 0.29161543 0.1087986 0.37232078 0.39372691 -491.57728 0 1754600 -491.57728 -491.57728 0.0066022939 0.06065617 0.0030140992 -0.043863387 -491.57728 0 1754700 -491.57728 -491.57728 0.00056823445 -0.00048505677 0.001469199 0.00072056108 -491.57728 0 1754800 -491.57728 -491.57728 6.6501126e-06 4.3719222e-06 6.1910594e-06 9.3873561e-06 -491.57728 0 1754900 -491.57728 -491.57728 1.0767296e-06 1.0200903e-06 2.8351567e-06 -6.2505832e-07 -491.57728 0 1755000 -491.57728 -491.57728 2.8461552e-08 1.1706768e-09 -1.7528201e-08 1.0174218e-07 -491.57728 0 1755061 -491.57728 -491.57728 -1.4018864e-08 -2.8867191e-08 -1.9590904e-08 6.401503e-09 -491.57728 0 Loop time of 11.7466 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.576800833 -491.577282282 -491.577282282 Force two-norm initial, final = 0.607097 3.11452e-11 Force max component initial, final = 0.397606 2.28456e-11 Final line search alpha, max atom move = 1 2.28456e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.799 | 10.799 | 10.799 | 0.0 | 91.94 Neigh | 0.17922 | 0.17922 | 0.17922 | 0.0 | 1.53 Comm | 0.21253 | 0.21253 | 0.21253 | 0.0 | 1.81 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.014138 | 0.014138 | 0.014138 | 0.0 | 0.12 Other | | 0.5408 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 1755061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755061 -491.63707 -491.63707 -130.52763 677.76343 -490.46056 -578.88575 -491.63707 0 1755100 -491.63786 -491.63786 25.508231 10.911723 39.20497 26.408001 -491.63786 0 1755200 -491.63789 -491.63789 0.1861485 0.38157984 -1.0185467 1.1954123 -491.63789 0 1755300 -491.6379 -491.6379 -0.26049255 -0.092858221 -0.037844154 -0.65077528 -491.6379 0 1755400 -491.6379 -491.6379 0.034597766 0.025875839 0.089564301 -0.011646842 -491.6379 0 1755481 -491.6379 -491.6379 1.3095923e-05 0.00041038094 -0.00016174684 -0.00020934633 -491.6379 0 Loop time of 5.56309 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.63706795 -491.637895259 -491.637895259 Force two-norm initial, final = 0.820157 3.87114e-07 Force max component initial, final = 0.536479 3.24729e-07 Final line search alpha, max atom move = 1 3.24729e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0694 | 5.0694 | 5.0694 | 0.0 | 91.13 Neigh | 0.16647 | 0.16647 | 0.16647 | 0.0 | 2.99 Comm | 0.096928 | 0.096928 | 0.096928 | 0.0 | 1.74 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.02 Other | | 0.2292 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 1755481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755481 -491.70446 -491.70446 -140.56503 827.75993 -614.02028 -635.43475 -491.70446 0 1755500 -491.70539 -491.70539 55.065132 151.03579 85.035946 -70.876341 -491.70539 0 1755600 -491.70552 -491.70552 2.4972897 2.4541617 2.6768249 2.3608824 -491.70552 0 1755700 -491.70552 -491.70552 0.053708856 0.45054486 -0.80978142 0.52036313 -491.70552 0 1755800 -491.70552 -491.70552 0.82517881 0.69841584 1.127303 0.64981757 -491.70552 0 1755852 -491.70552 -491.70552 -0.022321111 0.0099430522 -0.086820867 0.0099144811 -491.70552 0 Loop time of 5.04917 on 1 procs for 371 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.704461666 -491.705516974 -491.705516974 Force two-norm initial, final = 0.973736 7.03498e-05 Force max component initial, final = 0.655159 6.87274e-05 Final line search alpha, max atom move = 1 6.87274e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4217 | 4.4217 | 4.4217 | 0.0 | 87.57 Neigh | 0.25894 | 0.25894 | 0.25894 | 0.0 | 5.13 Comm | 0.10221 | 0.10221 | 0.10221 | 0.0 | 2.02 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.02 Other | | 0.2653 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755852 -491.77017 -491.77017 -139.05994 927.07809 -725.20968 -619.04823 -491.77017 0 1755900 -491.77121 -491.77121 3.9227584 -21.913497 6.1123697 27.569402 -491.77121 0 1756000 -491.77123 -491.77123 1.9859994 5.0322953 -4.1407682 5.0664712 -491.77123 0 1756100 -491.77124 -491.77124 -1.1351096 1.5358617 -1.9632355 -2.9779551 -491.77124 0 1756200 -491.77124 -491.77124 -0.25975087 -0.79742495 -0.29014873 0.30832106 -491.77124 0 1756300 -491.77124 -491.77124 -0.026528753 -0.056621214 -0.00036803718 -0.022597009 -491.77124 0 1756400 -491.77124 -491.77124 -6.5863567e-05 -3.8609921e-05 -2.6866857e-05 -0.00013211392 -491.77124 0 1756500 -491.77124 -491.77124 -4.826253e-08 1.7097502e-07 3.0929461e-07 -6.2505723e-07 -491.77124 0 1756600 -491.77124 -491.77124 1.8904112e-07 1.2070033e-07 2.0432428e-07 2.4209876e-07 -491.77124 0 1756691 -491.77124 -491.77124 1.1333386e-08 5.7797176e-09 -4.1632734e-09 3.2383714e-08 -491.77124 0 Loop time of 11.0103 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 = -491.770166896 -491.771236413 -491.771236413 Force two-norm initial, final = 1.06579 2.78943e-11 Force max component initial, final = 0.733708 2.56314e-11 Final line search alpha, max atom move = 1 2.56314e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.171 | 10.171 | 10.171 | 0.0 | 92.38 Neigh | 0.14287 | 0.14287 | 0.14287 | 0.0 | 1.30 Comm | 0.18559 | 0.18559 | 0.18559 | 0.0 | 1.69 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 0.02 Other | | 0.5086 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756691 -491.82347 -491.82347 -107.69509 981.81358 -810.27765 -494.62121 -491.82347 0 1756700 -491.82411 -491.82411 36.668923 -152.45533 246.84178 15.620317 -491.82411 0 1756800 -491.82429 -491.82429 -3.5186993 -3.8158213 -5.7864154 -0.9538614 -491.82429 0 1756900 -491.82429 -491.82429 -0.022631279 0.11160556 -0.36160637 0.18210698 -491.82429 0 1757000 -491.82429 -491.82429 0.023633111 0.017738178 -0.017954403 0.071115557 -491.82429 0 1757100 -491.82429 -491.82429 -0.00017754674 -0.00013952088 -0.00016377063 -0.00022934871 -491.82429 0 1757200 -491.82429 -491.82429 -4.1474906e-09 5.0337089e-07 -9.5037208e-07 4.3455871e-07 -491.82429 0 1757300 -491.82429 -491.82429 2.6152142e-08 -4.2203118e-09 6.3588847e-08 1.9087891e-08 -491.82429 0 1757400 -491.82429 -491.82429 4.9414459e-09 1.8373949e-08 3.8373485e-09 -7.3869595e-09 -491.82429 0 1757468 -491.82429 -491.82429 -9.1769722e-10 -7.004543e-09 3.319242e-10 3.9195272e-09 -491.82429 0 Loop time of 10.2442 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.823471995 -491.824294748 -491.824294748 Force two-norm initial, final = 1.08929 7.04945e-12 Force max component initial, final = 0.776967 5.54055e-12 Final line search alpha, max atom move = 1 5.54055e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3034 | 9.3034 | 9.3034 | 0.0 | 90.82 Neigh | 0.25499 | 0.25499 | 0.25499 | 0.0 | 2.49 Comm | 0.2176 | 0.2176 | 0.2176 | 0.0 | 2.12 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.02 Other | | 0.4661 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 1757468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757468 -491.85258 -491.85258 -57.684861 961.77825 -867.72356 -267.10927 -491.85258 0 1757500 -491.85302 -491.85302 0.55041656 1.4379589 -3.9341791 4.1474699 -491.85302 0 1757600 -491.85304 -491.85304 0.18745114 1.0686296 1.168133 -1.6744092 -491.85304 0 1757700 -491.85304 -491.85304 -0.58525978 -0.13681453 -1.3878237 -0.2311411 -491.85304 0 1757800 -491.85304 -491.85304 -0.17276408 -0.47720063 0.14472136 -0.18581298 -491.85304 0 1757900 -491.85304 -491.85304 0.064223192 0.7302457 -0.60843581 0.070859681 -491.85304 0 1758000 -491.85304 -491.85304 0.031536558 0.029102123 0.037319755 0.028187798 -491.85304 0 1758100 -491.85304 -491.85304 -0.00046121377 -0.0021555437 0.0014252656 -0.00065336322 -491.85304 0 1758200 -491.85304 -491.85304 1.7077016e-05 0.0012068729 -0.0012424527 8.6810893e-05 -491.85304 0 1758282 -491.85304 -491.85304 -1.0577582e-07 -1.2276693e-07 -1.239938e-07 -7.056672e-08 -491.85304 0 Loop time of 10.6495 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.852584634 -491.853037638 -491.853037638 Force two-norm initial, final = 1.04939 2.4915e-10 Force max component initial, final = 0.761066 9.81496e-11 Final line search alpha, max atom move = 1 9.81496e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8547 | 9.8547 | 9.8547 | 0.0 | 92.54 Neigh | 0.11062 | 0.11062 | 0.11062 | 0.0 | 1.04 Comm | 0.15693 | 0.15693 | 0.15693 | 0.0 | 1.47 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 0.02 Other | | 0.5251 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758282 -491.84602 -491.84602 13.599722 867.88351 -892.49961 65.415264 -491.84602 0 1758300 -491.8463 -491.8463 -8.1245912 -0.60414437 -5.976787 -17.792842 -491.8463 0 1758400 -491.84631 -491.84631 0.01322148 -0.40237849 -0.33251701 0.77455994 -491.84631 0 1758500 -491.84631 -491.84631 -1.7067406 -2.9186242 -2.8988915 0.69729386 -491.84631 0 1758600 -491.84631 -491.84631 0.27611671 0.3673753 0.13438783 0.326587 -491.84631 0 1758700 -491.84631 -491.84631 -0.01806897 -0.016075954 -0.023497478 -0.014633477 -491.84631 0 1758800 -491.84631 -491.84631 -1.6210424e-05 6.4293875e-05 -9.9757157e-05 -1.3167989e-05 -491.84631 0 1758900 -491.84631 -491.84631 -1.3417737e-06 2.0847748e-07 -6.1719766e-07 -3.616601e-06 -491.84631 0 1759000 -491.84631 -491.84631 2.2651583e-08 5.8051098e-08 -1.5911405e-08 2.5815057e-08 -491.84631 0 1759065 -491.84631 -491.84631 -1.0153174e-08 -1.4883656e-08 1.2855346e-08 -2.8431211e-08 -491.84631 0 Loop time of 10.2247 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.846018636 -491.846308275 -491.846308275 Force two-norm initial, final = 0.987052 2.76533e-11 Force max component initial, final = 0.706223 2.2497e-11 Final line search alpha, max atom move = 1 2.2497e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5043 | 9.5043 | 9.5043 | 0.0 | 92.95 Neigh | 0.087531 | 0.087531 | 0.087531 | 0.0 | 0.86 Comm | 0.20296 | 0.20296 | 0.20296 | 0.0 | 1.98 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0016065 | 0.0016065 | 0.0016065 | 0.0 | 0.02 Other | | 0.4278 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 1759065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759065 -491.79495 -491.79495 109.75157 716.75091 -880.67404 493.17785 -491.79495 0 1759100 -491.79568 -491.79568 -115.08657 -69.035987 -203.61108 -72.612637 -491.79568 0 1759200 -491.79572 -491.79572 -1.08724 0.079729056 -3.4370509 0.095601861 -491.79572 0 1759300 -491.79572 -491.79572 -0.72969022 -2.0245923 0.68340347 -0.8478818 -491.79572 0 1759400 -491.79572 -491.79572 -1.082494 -1.0842704 -1.5114305 -0.65178089 -491.79572 0 1759500 -491.79572 -491.79572 0.66524946 -0.8366347 1.1351652 1.6972179 -491.79572 0 1759600 -491.79572 -491.79572 0.86996652 0.56860747 0.99297277 1.0483193 -491.79572 0 1759700 -491.79572 -491.79572 -0.008857308 0.061535822 0.13964576 -0.2277535 -491.79572 0 1759800 -491.79572 -491.79572 0.03255322 0.028393056 0.035495978 0.033770625 -491.79572 0 1759900 -491.79572 -491.79572 0.00014042493 0.0015179834 -6.506483e-05 -0.0010316438 -491.79572 0 1760000 -491.79572 -491.79572 5.2750985e-07 1.3638678e-05 -9.2152061e-06 -2.8409419e-06 -491.79572 0 1760100 -491.79572 -491.79572 -1.6635032e-07 -6.9642172e-08 -1.6641892e-07 -2.6298988e-07 -491.79572 0 1760200 -491.79572 -491.79572 1.3606028e-08 -2.6259062e-09 4.9196575e-09 3.8524333e-08 -491.79572 0 1760208 -491.79572 -491.79572 1.4706819e-09 -3.8062972e-09 -1.0389818e-08 1.8608161e-08 -491.79572 0 Loop time of 14.92 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.794948212 -491.795723978 -491.795723978 Force two-norm initial, final = 0.989333 1.73712e-11 Force max component initial, final = 0.69687 1.47234e-11 Final line search alpha, max atom move = 1 1.47234e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.838 | 13.838 | 13.838 | 0.0 | 92.75 Neigh | 0.15432 | 0.15432 | 0.15432 | 0.0 | 1.03 Comm | 0.23463 | 0.23463 | 0.23463 | 0.0 | 1.57 Output | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.00 Modify | 0.002409 | 0.002409 | 0.002409 | 0.0 | 0.02 Other | | 0.6903 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 1760208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760208 -491.69521 -491.69521 204.14358 491.22355 -834.83701 956.0442 -491.69521 0 1760300 -491.69739 -491.69739 -20.020597 -24.418768 -20.892434 -14.750588 -491.69739 0 1760400 -491.6974 -491.6974 -2.1957603 -4.1049696 -0.8521746 -1.6301368 -491.6974 0 1760500 -491.6974 -491.6974 -0.60753307 1.5530416 -1.0344385 -2.3412023 -491.6974 0 1760600 -491.6974 -491.6974 -0.0089477715 -0.14385755 -0.058737816 0.17575205 -491.6974 0 1760700 -491.6974 -491.6974 -0.019539016 -0.023646638 -0.054047004 0.019076594 -491.6974 0 1760800 -491.6974 -491.6974 -0.01420998 -0.015726394 -0.0099242957 -0.016979251 -491.6974 0 1760900 -491.6974 -491.6974 -8.3434327e-05 0.00037100439 -0.00010261527 -0.00051869209 -491.6974 0 1761000 -491.6974 -491.6974 -2.5460047e-08 -1.7534222e-08 -6.9393077e-08 1.0547159e-08 -491.6974 0 1761036 -491.6974 -491.6974 -9.6539123e-09 -1.6013122e-07 -4.6173755e-09 1.3578686e-07 -491.6974 0 Loop time of 10.9748 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 = -491.69520676 -491.697398974 -491.697398974 Force two-norm initial, final = 1.10921 1.66783e-10 Force max component initial, final = 0.756555 1.2671e-10 Final line search alpha, max atom move = 1 1.2671e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.019 | 10.019 | 10.019 | 0.0 | 91.29 Neigh | 0.22495 | 0.22495 | 0.22495 | 0.0 | 2.05 Comm | 0.19964 | 0.19964 | 0.19964 | 0.0 | 1.82 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0017476 | 0.0017476 | 0.0017476 | 0.0 | 0.02 Other | | 0.5294 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761036 -491.54858 -491.54858 310.89987 248.20028 -753.83427 1438.3336 -491.54858 0 1761100 -491.55302 -491.55302 -1.4707554 -16.62397 -15.411882 27.623586 -491.55302 0 1761200 -491.5531 -491.5531 -1.517076 -1.6928559 -1.9743293 -0.88404282 -491.5531 0 1761300 -491.5531 -491.5531 0.34774501 -1.1418369 1.6679538 0.5171181 -491.5531 0 1761400 -491.5531 -491.5531 0.08401972 -0.3148785 0.42630296 0.1406347 -491.5531 0 1761500 -491.5531 -491.5531 -0.0026953255 -0.0033989889 -0.0024618135 -0.002225174 -491.5531 0 1761600 -491.5531 -491.5531 -5.4751384e-06 -8.8118375e-06 -1.1392896e-05 3.7793184e-06 -491.5531 0 1761700 -491.5531 -491.5531 -1.9137412e-07 -2.3586601e-07 -2.3134587e-07 -1.0691049e-07 -491.5531 0 1761800 -491.5531 -491.5531 9.1555298e-09 1.0933811e-08 1.3001156e-08 3.5316226e-09 -491.5531 0 1761802 -491.5531 -491.5531 1.6169157e-09 -1.0865564e-08 -2.3756505e-08 3.9472816e-08 -491.5531 0 Loop time of 10.172 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.548579145 -491.553099759 -491.553099759 Force two-norm initial, final = 1.35813 3.88336e-11 Force max component initial, final = 1.13833 3.12336e-11 Final line search alpha, max atom move = 1 3.12336e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.367 | 9.367 | 9.367 | 0.0 | 92.09 Neigh | 0.20869 | 0.20869 | 0.20869 | 0.0 | 2.05 Comm | 0.1601 | 0.1601 | 0.1601 | 0.0 | 1.57 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.013764 | 0.013764 | 0.013764 | 0.0 | 0.14 Other | | 0.422 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761802 -491.36267 -491.36267 392.52134 -14.852976 -661.19101 1853.608 -491.36267 0 1761900 -491.36986 -491.36986 -4.1744792 -11.080376 12.003027 -13.446089 -491.36986 0 1762000 -491.36987 -491.36987 -0.79134646 -0.50638592 0.39203809 -2.2596916 -491.36987 0 1762100 -491.36987 -491.36987 -0.27309086 -0.42958629 -0.95195991 0.56227362 -491.36987 0 1762200 -491.36987 -491.36987 -0.058397972 -0.020456053 -0.081129324 -0.073608539 -491.36987 0 1762300 -491.36987 -491.36987 -0.0068376415 -0.0058852702 -0.004343935 -0.010283719 -491.36987 0 1762400 -491.36987 -491.36987 -0.00069233266 -0.00039617677 -0.0008827729 -0.00079804831 -491.36987 0 1762500 -491.36987 -491.36987 -1.8181696e-05 -3.9733008e-05 -4.0077139e-06 -1.0804367e-05 -491.36987 0 1762600 -491.36987 -491.36987 1.4355148e-09 2.1082697e-08 4.4379162e-11 -1.6820532e-08 -491.36987 0 1762619 -491.36987 -491.36987 -1.5412228e-08 -1.3879431e-08 1.0728147e-08 -4.3085401e-08 -491.36987 0 Loop time of 10.8561 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.362672419 -491.369870581 -491.369870581 Force two-norm initial, final = 1.63734 4.57854e-11 Force max component initial, final = 1.46725 3.40967e-11 Final line search alpha, max atom move = 1 3.40967e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7868 | 9.7868 | 9.7868 | 0.0 | 90.15 Neigh | 0.30934 | 0.30934 | 0.30934 | 0.0 | 2.85 Comm | 0.20782 | 0.20782 | 0.20782 | 0.0 | 1.91 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0016856 | 0.0016856 | 0.0016856 | 0.0 | 0.02 Other | | 0.55 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762619 -491.1488 -491.1488 463.46377 -248.69117 -554.24364 2193.3261 -491.1488 0 1762700 -491.15832 -491.15832 -63.025211 -1.6291167 -270.1699 82.72338 -491.15832 0 1762800 -491.15842 -491.15842 5.005281 12.076012 -2.9980408 5.9378715 -491.15842 0 1762900 -491.15842 -491.15842 0.14365594 0.62357154 -1.1720273 0.97942359 -491.15842 0 1763000 -491.15842 -491.15842 -0.02927315 -0.019801214 -0.028617297 -0.039400938 -491.15842 0 1763088 -491.15842 -491.15842 -0.00061490839 -0.00028936692 -0.00096703655 -0.00058832169 -491.15842 0 Loop time of 6.44647 on 1 procs for 469 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.148796876 -491.158418325 -491.158418325 Force two-norm initial, final = 1.89559 2.08471e-06 Force max component initial, final = 1.73654 7.6593e-07 Final line search alpha, max atom move = 1 7.6593e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6502 | 5.6502 | 5.6502 | 0.0 | 87.65 Neigh | 0.38942 | 0.38942 | 0.38942 | 0.0 | 6.04 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 1.75 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.02 Other | | 0.2929 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763088 -490.91981 -490.91981 504.56353 -444.81642 -452.66439 2411.1714 -490.91981 0 1763100 -490.92898 -490.92898 -80.478681 115.70102 -115.03157 -242.1055 -490.92898 0 1763200 -490.93098 -490.93098 -3.5788736 -5.3033065 -1.1104766 -4.3228377 -490.93098 0 1763300 -490.93099 -490.93099 -2.4796344 -1.6271295 -6.4276785 0.61590483 -490.93099 0 1763400 -490.93099 -490.93099 -0.48907406 -0.8552948 0.42798625 -1.0399136 -490.93099 0 1763500 -490.93099 -490.93099 -0.043203821 -0.26046907 0.044324293 0.086533313 -490.93099 0 1763600 -490.93099 -490.93099 -0.18671352 0.034732616 -0.23755199 -0.35732119 -490.93099 0 1763700 -490.93099 -490.93099 0.00014163393 0.00048418373 0.0002441922 -0.00030347413 -490.93099 0 1763800 -490.93099 -490.93099 0.00026724066 0.00026970619 0.00027013945 0.00026187634 -490.93099 0 1763900 -490.93099 -490.93099 1.6933576e-08 -3.7762364e-08 4.7129881e-08 4.1433212e-08 -490.93099 0 Loop time of 10.7792 on 1 procs for 812 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 = -490.919807824 -490.930988624 -490.930988624 Force two-norm initial, final = 2.07551 6.12137e-11 Force max component initial, final = 1.90954 3.73379e-11 Final line search alpha, max atom move = 1 3.73379e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8368 | 9.8368 | 9.8368 | 0.0 | 91.26 Neigh | 0.22389 | 0.22389 | 0.22389 | 0.0 | 2.08 Comm | 0.20278 | 0.20278 | 0.20278 | 0.0 | 1.88 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 0.02 Other | | 0.5135 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763900 -490.68783 -490.68783 517.70426 -583.83935 -362.55674 2499.5089 -490.68783 0 1764000 -490.69946 -490.69946 3.1147541 -1.9309263 7.1429298 4.1322588 -490.69946 0 1764100 -490.69947 -490.69947 -1.7755246 -11.48617 -3.4484242 9.6080209 -490.69947 0 1764200 -490.69947 -490.69947 0.10154013 -0.23993656 0.43258879 0.11196818 -490.69947 0 1764300 -490.69947 -490.69947 0.0025089139 0.077101989 0.037976194 -0.10755144 -490.69947 0 1764400 -490.69947 -490.69947 8.1902304e-05 7.8553523e-05 8.1268801e-05 8.5884587e-05 -490.69947 0 1764419 -490.69947 -490.69947 6.4673324e-05 0.0009153746 0.00037876326 -0.0011001179 -490.69947 0 Loop time of 7.01398 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.687833529 -490.699470096 -490.699470096 Force two-norm initial, final = 2.15582 1.18194e-06 Force max component initial, final = 1.98012 8.71317e-07 Final line search alpha, max atom move = 1 8.71317e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2138 | 6.2138 | 6.2138 | 0.0 | 88.59 Neigh | 0.27524 | 0.27524 | 0.27524 | 0.0 | 3.92 Comm | 0.12378 | 0.12378 | 0.12378 | 0.0 | 1.76 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.02 Other | | 0.3998 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 1764419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764419 -490.46317 -490.46317 505.79575 -666.87508 -286.88058 2471.1429 -490.46317 0 1764500 -490.47411 -490.47411 -31.920468 -26.297662 -110.67802 41.214281 -490.47411 0 1764600 -490.47422 -490.47422 -2.0709279 -2.915767 -1.4453053 -1.8517113 -490.47422 0 1764700 -490.47422 -490.47422 -1.3528311 0.59721043 -3.2005089 -1.4551947 -490.47422 0 1764800 -490.47422 -490.47422 -0.6162728 0.4581743 -1.1852948 -1.1216979 -490.47422 0 1764900 -490.47422 -490.47422 -0.039244089 -0.032742703 -0.093550778 0.0085612119 -490.47422 0 1765000 -490.47422 -490.47422 -0.0058051883 -0.0019154138 -0.021898495 0.0063983436 -490.47422 0 1765100 -490.47422 -490.47422 -0.00051990573 -0.00037027557 -0.0011080286 -8.1413033e-05 -490.47422 0 1765200 -490.47422 -490.47422 -3.1884329e-07 -3.170789e-08 -5.5787825e-07 -3.6694372e-07 -490.47422 0 1765300 -490.47422 -490.47422 -7.5619983e-08 2.0752096e-08 -8.3949532e-08 -1.6366251e-07 -490.47422 0 1765366 -490.47422 -490.47422 3.2052078e-09 1.2696743e-08 -6.2300246e-09 3.1489047e-09 -490.47422 0 Loop time of 12.5862 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 = -490.463172865 -490.474217358 -490.474217358 Force two-norm initial, final = 2.13955 1.41524e-11 Force max component initial, final = 1.95829 1.00675e-11 Final line search alpha, max atom move = 1 1.00675e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.415 | 11.415 | 11.415 | 0.0 | 90.69 Neigh | 0.32856 | 0.32856 | 0.32856 | 0.0 | 2.61 Comm | 0.28505 | 0.28505 | 0.28505 | 0.0 | 2.26 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.02 Other | | 0.5555 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765366 -490.25388 -490.25388 478.26388 -691.54778 -221.32791 2347.6673 -490.25388 0 1765400 -490.26296 -490.26296 -27.670655 -2.4292588 -60.296273 -20.286432 -490.26296 0 1765500 -490.26358 -490.26358 -1.3982772 -1.0201979 2.1712669 -5.3459007 -490.26358 0 1765600 -490.26359 -490.26359 -0.00053838999 -0.18788006 0.21427688 -0.028011989 -490.26359 0 1765700 -490.26359 -490.26359 0.47063409 0.76050427 0.34010809 0.31128993 -490.26359 0 1765800 -490.26359 -490.26359 0.003838178 -0.020472739 0.030090589 0.0018966842 -490.26359 0 1765900 -490.26359 -490.26359 4.1869915e-05 -7.7415007e-06 2.3712225e-05 0.00010963902 -490.26359 0 1766000 -490.26359 -490.26359 3.0811392e-06 1.8942998e-06 3.2519621e-06 4.0971558e-06 -490.26359 0 1766100 -490.26359 -490.26359 -8.0071662e-09 1.5735449e-09 7.3651743e-09 -3.2960218e-08 -490.26359 0 1766105 -490.26359 -490.26359 -2.7814241e-08 -8.9280909e-08 -3.2914495e-08 3.8752681e-08 -490.26359 0 Loop time of 9.95713 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.25388231 -490.263586603 -490.263586603 Force two-norm initial, final = 2.03902 9.05773e-11 Force max component initial, final = 1.86107 7.08149e-11 Final line search alpha, max atom move = 1 7.08149e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9716 | 8.9716 | 8.9716 | 0.0 | 90.10 Neigh | 0.35388 | 0.35388 | 0.35388 | 0.0 | 3.55 Comm | 0.22643 | 0.22643 | 0.22643 | 0.0 | 2.27 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.02 Other | | 0.4032 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 612.81 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766105 -490.06607 -490.06607 429.41529 -674.99657 -170.11782 2133.3603 -490.06607 0 1766200 -490.07391 -490.07391 -110.61062 -70.114179 -176.49887 -85.2188 -490.07391 0 1766300 -490.07396 -490.07396 2.5840372 -3.7207694 4.1590324 7.3138486 -490.07396 0 1766400 -490.07396 -490.07396 0.11011915 -0.012361204 0.18388298 0.15883569 -490.07396 0 1766500 -490.07396 -490.07396 0.015216902 0.056252849 0.1071648 -0.11776695 -490.07396 0 1766600 -490.07396 -490.07396 0.0045275136 0.0037849896 0.0031691011 0.00662845 -490.07396 0 1766700 -490.07396 -490.07396 6.902852e-05 0.00052235408 2.9650218e-05 -0.00034491874 -490.07396 0 1766795 -490.07396 -490.07396 -8.7510714e-07 -1.3686542e-06 2.2899609e-07 -1.4856633e-06 -490.07396 0 Loop time of 9.25893 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 = energy tolerance Energy initial, next-to-last, final = -490.066066864 -490.073959233 -490.073959233 Force two-norm initial, final = 1.8605 2.74713e-09 Force max component initial, final = 1.69173 1.17795e-09 Final line search alpha, max atom move = 1 1.17795e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3536 | 8.3536 | 8.3536 | 0.0 | 90.22 Neigh | 0.31943 | 0.31943 | 0.31943 | 0.0 | 3.45 Comm | 0.20119 | 0.20119 | 0.20119 | 0.0 | 2.17 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.02 Other | | 0.3829 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71058 ave 71058 max 71058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71058 Ave neighs/atom = 612.569 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766795 -489.90405 -489.90405 374.0468 -612.63124 -127.24183 1862.0135 -489.90405 0 1766800 -489.90807 -489.90807 -158.3318 -7.6448092 -298.49846 -168.85212 -489.90807 0 1766900 -489.90995 -489.90995 -16.464472 -30.382017 -3.0432818 -15.968118 -489.90995 0 1767000 -489.90996 -489.90996 -2.2929315 1.5861706 -5.2444316 -3.2205335 -489.90996 0 1767100 -489.90996 -489.90996 -0.017237313 0.010817223 0.023791979 -0.08632114 -489.90996 0 1767200 -489.90996 -489.90996 0.00075995575 0.00073621032 0.001519689 2.3967937e-05 -489.90996 0 1767300 -489.90996 -489.90996 4.8891922e-07 1.7161601e-07 4.403044e-07 8.5483724e-07 -489.90996 0 1767311 -489.90996 -489.90996 3.1364942e-08 -6.2807173e-08 9.71039e-08 5.9798099e-08 -489.90996 0 Loop time of 7.00527 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.904052666 -489.909964088 -489.909964088 Force two-norm initial, final = 1.62739 1.35589e-10 Force max component initial, final = 1.47701 7.70417e-11 Final line search alpha, max atom move = 1 7.70417e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.28 | 6.28 | 6.28 | 0.0 | 89.65 Neigh | 0.30965 | 0.30965 | 0.30965 | 0.0 | 4.42 Comm | 0.16109 | 0.16109 | 0.16109 | 0.0 | 2.30 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.02 Other | | 0.2531 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 612.293 Neighbor list builds = 73 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 : 1767311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767311 -489.77077 -489.77077 310.9761 -523.66987 -89.836754 1546.4349 -489.77077 0 1767400 -489.77475 -489.77475 2.7002034 7.413265 2.5534903 -1.8661451 -489.77475 0 1767500 -489.7748 -489.7748 0.99273212 0.35516214 1.3324265 1.2906077 -489.7748 0 1767600 -489.7748 -489.7748 0.69321593 -0.22471753 1.7893807 0.51498461 -489.7748 0 1767700 -489.7748 -489.7748 0.50835694 1.3418991 -0.067887261 0.25105895 -489.7748 0 1767800 -489.7748 -489.7748 -0.18243509 -0.19063997 -0.075611469 -0.28105383 -489.7748 0 1767900 -489.7748 -489.7748 -0.11394669 -0.17422257 -0.21347687 0.045859375 -489.7748 0 1768000 -489.7748 -489.7748 -0.025665539 -0.015806077 -0.029892304 -0.031298235 -489.7748 0 1768100 -489.7748 -489.7748 -6.6380394e-05 0.00031127844 0.00025772787 -0.00076814749 -489.7748 0 1768200 -489.7748 -489.7748 1.667971e-08 9.3618518e-07 -7.7732076e-07 -1.088253e-07 -489.7748 0 1768300 -489.7748 -489.7748 5.0413021e-08 9.6755188e-08 2.26252e-08 3.1858675e-08 -489.7748 0 1768374 -489.7748 -489.7748 1.7544753e-09 2.0574676e-09 1.3961765e-10 3.0663406e-09 -489.7748 0 Loop time of 13.8606 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 = energy tolerance Energy initial, next-to-last, final = -489.770766659 -489.774798976 -489.774798976 Force two-norm initial, final = 1.35378 4.37599e-12 Force max component initial, final = 1.22701 2.43277e-12 Final line search alpha, max atom move = 1 2.43277e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.736 | 12.736 | 12.736 | 0.0 | 91.89 Neigh | 0.19075 | 0.19075 | 0.19075 | 0.0 | 1.38 Comm | 0.23832 | 0.23832 | 0.23832 | 0.0 | 1.72 Output | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.00 Modify | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.02 Other | | 0.6923 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71006 ave 71006 max 71006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71006 Ave neighs/atom = 612.121 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768374 -489.66826 -489.66826 240.61168 -410.66396 -63.667831 1196.1668 -489.66826 0 1768400 -489.67046 -489.67046 9.7777156 137.53049 -39.754379 -68.442967 -489.67046 0 1768500 -489.67066 -489.67066 6.2024718 15.913815 -5.4908251 8.1844258 -489.67066 0 1768600 -489.67067 -489.67067 -2.5091905 -2.0755811 1.0283495 -6.4803399 -489.67067 0 1768700 -489.67067 -489.67067 0.10681044 0.12973477 0.25503093 -0.064334366 -489.67067 0 1768800 -489.67067 -489.67067 0.0081497523 -0.003419828 -0.0048789591 0.032748044 -489.67067 0 1768900 -489.67067 -489.67067 -0.0032877221 -0.0031528153 -0.0030550152 -0.0036553359 -489.67067 0 1769000 -489.67067 -489.67067 0.00018714502 0.00064436763 0.0001808789 -0.00026381148 -489.67067 0 1769100 -489.67067 -489.67067 -6.823202e-06 -5.3313393e-06 -5.9150683e-06 -9.2231983e-06 -489.67067 0 1769200 -489.67067 -489.67067 2.0839039e-08 -1.475779e-07 -1.261264e-07 3.3622142e-07 -489.67067 0 1769218 -489.67067 -489.67067 -1.5543854e-08 -7.4099006e-08 9.0032082e-08 -6.2564637e-08 -489.67067 0 Loop time of 11.1944 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.668260744 -489.6706667 -489.6706667 Force two-norm initial, final = 1.04804 1.08436e-10 Force max component initial, final = 0.94931 7.14615e-11 Final line search alpha, max atom move = 1 7.14615e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.073 | 10.073 | 10.073 | 0.0 | 89.98 Neigh | 0.31218 | 0.31218 | 0.31218 | 0.0 | 2.79 Comm | 0.21547 | 0.21547 | 0.21547 | 0.0 | 1.92 Output | 0.012796 | 0.012796 | 0.012796 | 0.0 | 0.11 Modify | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.02 Other | | 0.5793 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769218 -489.5978 -489.5978 169.24486 -284.46106 -39.342861 831.5385 -489.5978 0 1769300 -489.59895 -489.59895 -1.3945688 -2.3054289 -2.4381152 0.55983763 -489.59895 0 1769400 -489.59895 -489.59895 0.94120655 0.95600513 -0.42751395 2.2951285 -489.59895 0 1769500 -489.59895 -489.59895 0.15772163 0.32733507 0.11622787 0.029601942 -489.59895 0 1769600 -489.59895 -489.59895 0.015858214 0.007981153 -0.026915282 0.066508772 -489.59895 0 1769700 -489.59895 -489.59895 1.6914008e-05 0.00010935817 7.1979558e-05 -0.00013059571 -489.59895 0 1769725 -489.59895 -489.59895 -1.289225e-06 -1.5543714e-05 -9.2929958e-06 2.0969035e-05 -489.59895 0 Loop time of 6.65556 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.597798618 -489.598953006 -489.598953006 Force two-norm initial, final = 0.727731 2.9823e-08 Force max component initial, final = 0.660051 1.6644e-08 Final line search alpha, max atom move = 1 1.6644e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0752 | 6.0752 | 6.0752 | 0.0 | 91.28 Neigh | 0.15036 | 0.15036 | 0.15036 | 0.0 | 2.26 Comm | 0.12608 | 0.12608 | 0.12608 | 0.0 | 1.89 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.02 Other | | 0.3026 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 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 : 1769725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769725 -489.56016 -489.56016 89.066606 -153.74063 -20.498641 441.43908 -489.56016 0 1769800 -489.5605 -489.5605 11.559087 5.5737957 17.984268 11.119198 -489.5605 0 1769900 -489.56051 -489.56051 -0.25698851 0.52706116 -0.83927755 -0.45874913 -489.56051 0 1770000 -489.56051 -489.56051 -0.47984519 -0.0089272018 0.021930757 -1.4525391 -489.56051 0 1770100 -489.56051 -489.56051 0.22407269 0.27193873 0.24758513 0.15269422 -489.56051 0 1770200 -489.56051 -489.56051 0.0022030118 0.0028499377 0.00032402678 0.0034350709 -489.56051 0 1770300 -489.56051 -489.56051 0.00014842181 0.00014080037 -0.00017600929 0.00048047436 -489.56051 0 1770400 -489.56051 -489.56051 4.6272284e-07 7.5195819e-07 -1.8887001e-05 1.9523211e-05 -489.56051 0 1770500 -489.56051 -489.56051 1.1522926e-07 -2.9571386e-07 -8.5933885e-07 1.5007405e-06 -489.56051 0 1770579 -489.56051 -489.56051 -2.6532381e-08 6.283158e-08 -4.6122562e-08 -9.6306163e-08 -489.56051 0 Loop time of 11.1424 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.560163145 -489.560506945 -489.560506945 Force two-norm initial, final = 0.387835 9.9131e-11 Force max component initial, final = 0.350446 7.64533e-11 Final line search alpha, max atom move = 1 7.64533e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 92.21 Neigh | 0.12118 | 0.12118 | 0.12118 | 0.0 | 1.09 Comm | 0.21986 | 0.21986 | 0.21986 | 0.0 | 1.97 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.02 Other | | 0.5243 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 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 : 1770579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770579 -489.5557 -489.5557 10.94212 -18.748867 -3.0228397 54.598067 -489.5557 0 1770600 -489.55573 -489.55573 -8.2092381 5.0289727 -16.963444 -12.693243 -489.55573 0 1770700 -489.55573 -489.55573 0.67404289 3.8745495 -2.7436723 0.89125148 -489.55573 0 1770800 -489.55573 -489.55573 0.16536989 0.53916778 0.42004437 -0.46310249 -489.55573 0 1770900 -489.55573 -489.55573 -0.044193774 -0.011344972 -0.084828832 -0.036407519 -489.55573 0 1771000 -489.55573 -489.55573 0.0013086755 0.0041806784 0.0028182559 -0.0030729077 -489.55573 0 1771100 -489.55573 -489.55573 -0.00074943026 0.00086440018 -0.00073522215 -0.0023774688 -489.55573 0 1771200 -489.55573 -489.55573 -0.0019459608 -0.0026458657 -0.0023892211 -0.00080279559 -489.55573 0 1771300 -489.55573 -489.55573 -4.6752805e-05 -2.0840177e-05 -2.1108232e-05 -9.8310007e-05 -489.55573 0 1771400 -489.55573 -489.55573 -2.061937e-08 1.2051854e-08 5.4608066e-09 -7.9370772e-08 -489.55573 0 1771484 -489.55573 -489.55573 3.9054907e-09 9.7590739e-09 1.6803388e-09 2.7705935e-10 -489.55573 0 Loop time of 11.6585 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.555703739 -489.555729755 -489.555729755 Force two-norm initial, final = 0.0547652 2.188e-11 Force max component initial, final = 0.0433468 7.74808e-12 Final line search alpha, max atom move = 1 7.74808e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.826 | 10.826 | 10.826 | 0.0 | 92.86 Neigh | 0.067453 | 0.067453 | 0.067453 | 0.0 | 0.58 Comm | 0.20521 | 0.20521 | 0.20521 | 0.0 | 1.76 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.02 Other | | 0.5576 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771484 -489.58449 -489.58449 -62.1177 119.94048 14.659627 -320.95321 -489.58449 0 1771500 -489.58465 -489.58465 -34.306156 -39.672434 18.249901 -81.495936 -489.58465 0 1771600 -489.58469 -489.58469 -1.1097636 3.1028186 -5.7751017 -0.65700762 -489.58469 0 1771700 -489.58469 -489.58469 0.050963826 0.43253058 -0.81667511 0.537036 -489.58469 0 1771800 -489.58469 -489.58469 0.018127546 0.019976722 0.0282719 0.0061340162 -489.58469 0 1771900 -489.58469 -489.58469 -0.00027147907 -0.00026666699 -0.00026304053 -0.00028472968 -489.58469 0 1771915 -489.58469 -489.58469 -3.9271382e-08 6.7737303e-06 5.8742056e-06 -1.276575e-05 -489.58469 0 Loop time of 5.68807 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.584489152 -489.584688682 -489.584688682 Force two-norm initial, final = 0.284991 1.24792e-08 Force max component initial, final = 0.254815 1.01353e-08 Final line search alpha, max atom move = 1 1.01353e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1804 | 5.1804 | 5.1804 | 0.0 | 91.07 Neigh | 0.13427 | 0.13427 | 0.13427 | 0.0 | 2.36 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 2.02 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.02 Other | | 0.2573 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70970 ave 70970 max 70970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70970 Ave neighs/atom = 611.81 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 : 1771915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771915 -489.6462 -489.6462 -143.36004 244.95012 30.507286 -705.53751 -489.6462 0 1772000 -489.64704 -489.64704 -7.5846188 -8.3092875 -19.861654 5.417085 -489.64704 0 1772100 -489.64706 -489.64706 -1.6542624 0.95347156 -1.3795049 -4.536754 -489.64706 0 1772200 -489.64706 -489.64706 1.3292523 2.2986437 1.2931425 0.3959706 -489.64706 0 1772300 -489.64706 -489.64706 0.036888866 -0.24821763 0.21906418 0.13982005 -489.64706 0 1772400 -489.64706 -489.64706 -0.0019678046 -0.0012362142 -0.0020907714 -0.0025764281 -489.64706 0 1772500 -489.64706 -489.64706 3.7118481e-07 -5.9935232e-06 7.4810618e-06 -3.739842e-07 -489.64706 0 1772591 -489.64706 -489.64706 4.5621421e-09 5.1655474e-09 4.9654344e-08 -4.1133465e-08 -489.64706 0 Loop time of 8.95105 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.646198214 -489.647059151 -489.647059151 Force two-norm initial, final = 0.618262 5.28066e-11 Force max component initial, final = 0.560121 3.9417e-11 Final line search alpha, max atom move = 1 3.9417e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0679 | 8.0679 | 8.0679 | 0.0 | 90.13 Neigh | 0.26084 | 0.26084 | 0.26084 | 0.0 | 2.91 Comm | 0.1809 | 0.1809 | 0.1809 | 0.0 | 2.02 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.02 Other | | 0.4397 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772591 -489.74018 -489.74018 -211.23276 367.35054 51.457528 -1052.5064 -489.74018 0 1772600 -489.74156 -489.74156 -259.40734 -21.626849 -417.58708 -339.00809 -489.74156 0 1772700 -489.74211 -489.74211 6.5212869 -4.229658 15.353026 8.440492 -489.74211 0 1772800 -489.74213 -489.74213 -4.0022505 -3.7711018 -1.7569076 -6.4787421 -489.74213 0 1772900 -489.74213 -489.74213 -0.64148122 -0.37899226 -1.9552483 0.40979689 -489.74213 0 1773000 -489.74214 -489.74214 -0.046083524 0.021538269 -0.0085685419 -0.1512203 -489.74214 0 1773100 -489.74214 -489.74214 -0.00066467168 -0.00041545445 -0.00080886391 -0.00076969668 -489.74214 0 1773200 -489.74214 -489.74214 -3.1046707e-07 -2.0754027e-07 -3.32787e-07 -3.9107395e-07 -489.74214 0 1773300 -489.74214 -489.74214 1.0787473e-07 4.352619e-08 1.7154836e-07 1.0854963e-07 -489.74214 0 1773369 -489.74214 -489.74214 9.740317e-09 -4.5871103e-09 -3.3562096e-09 3.7164271e-08 -489.74214 0 Loop time of 10.3457 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.740184688 -489.742135011 -489.742135011 Force two-norm initial, final = 0.923344 3.02472e-11 Force max component initial, final = 0.835484 2.95027e-11 Final line search alpha, max atom move = 1 2.95027e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3081 | 9.3081 | 9.3081 | 0.0 | 89.97 Neigh | 0.31501 | 0.31501 | 0.31501 | 0.0 | 3.04 Comm | 0.25135 | 0.25135 | 0.25135 | 0.0 | 2.43 Output | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.00 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.02 Other | | 0.4691 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70982 ave 70982 max 70982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70982 Ave neighs/atom = 611.914 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773369 -489.86529 -489.86529 -279.6009 469.47427 75.704886 -1383.9818 -489.86529 0 1773400 -489.86831 -489.86831 72.706697 81.0597 -86.65963 223.72002 -489.86831 0 1773500 -489.86869 -489.86869 7.9523224 2.8654445 16.144299 4.8472235 -489.86869 0 1773600 -489.8687 -489.8687 -0.066452895 2.7251549 -0.24445681 -2.6800568 -489.8687 0 1773700 -489.86871 -489.86871 0.31960189 -0.6570948 1.6305065 -0.014606016 -489.86871 0 1773800 -489.86871 -489.86871 -0.0060283291 -0.064472431 0.10008105 -0.053693605 -489.86871 0 1773900 -489.86871 -489.86871 -0.0017300435 0.0052266985 0.018233771 -0.0286506 -489.86871 0 1774000 -489.86871 -489.86871 -0.0028501938 -0.0030205428 -0.0025475883 -0.0029824505 -489.86871 0 1774069 -489.86871 -489.86871 0.00013843046 0.00013349909 0.00010364041 0.00017815188 -489.86871 0 Loop time of 9.39769 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.865286052 -489.868705847 -489.868705847 Force two-norm initial, final = 1.21101 2.58019e-07 Force max component initial, final = 1.09843 1.41405e-07 Final line search alpha, max atom move = 1 1.41405e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3715 | 8.3715 | 8.3715 | 0.0 | 89.08 Neigh | 0.41995 | 0.41995 | 0.41995 | 0.0 | 4.47 Comm | 0.16609 | 0.16609 | 0.16609 | 0.0 | 1.77 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.013762 | 0.013762 | 0.013762 | 0.0 | 0.15 Other | | 0.4259 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71018 ave 71018 max 71018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71018 Ave neighs/atom = 612.224 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774069 -490.01969 -490.01969 -339.48984 554.89507 106.02971 -1679.3943 -490.01969 0 1774100 -490.02422 -490.02422 151.29349 212.61138 10.849448 230.41964 -490.02422 0 1774200 -490.02481 -490.02481 32.522282 10.653352 42.466017 44.447478 -490.02481 0 1774300 -490.02483 -490.02483 -4.4153362 -10.172707 -2.0684921 -1.0048093 -490.02483 0 1774400 -490.02483 -490.02483 -0.51187073 -0.95236832 0.59222775 -1.1754716 -490.02483 0 1774500 -490.02483 -490.02483 -0.036798347 0.03458797 0.022349654 -0.16733266 -490.02483 0 1774600 -490.02483 -490.02483 -1.0279226 -1.7580361 -0.77480651 -0.5509252 -490.02483 0 1774700 -490.02483 -490.02483 -0.17014084 -0.055398386 -0.39282967 -0.062194445 -490.02483 0 1774774 -490.02483 -490.02483 -0.00030778893 -3.4155534e-06 -0.00057486932 -0.00034508193 -490.02483 0 Loop time of 9.52362 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 = -490.019690632 -490.024828998 -490.024828998 Force two-norm initial, final = 1.46695 1.17688e-05 Force max component initial, final = 1.3326 2.17155e-06 Final line search alpha, max atom move = 1 2.17155e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3894 | 8.3894 | 8.3894 | 0.0 | 88.09 Neigh | 0.50833 | 0.50833 | 0.50833 | 0.0 | 5.34 Comm | 0.2126 | 0.2126 | 0.2126 | 0.0 | 2.23 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.02 Other | | 0.4114 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71038 ave 71038 max 71038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71038 Ave neighs/atom = 612.397 Neighbor list builds = 98 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 : 1774774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774774 -490.20067 -490.20067 -395.06931 608.86291 142.08011 -1936.151 -490.20067 0 1774800 -490.20667 -490.20667 -125.86923 37.926016 -252.23644 -163.29728 -490.20667 0 1774900 -490.20763 -490.20763 27.410099 7.6273607 38.094966 36.507969 -490.20763 0 1775000 -490.20765 -490.20765 0.15165987 -0.26004669 -0.20808981 0.92311611 -490.20765 0 1775100 -490.20765 -490.20765 -0.001614751 -0.013545021 0.0053882251 0.0033125423 -490.20765 0 1775200 -490.20765 -490.20765 -0.00062610448 -0.00061414707 -0.000670361 -0.00059380537 -490.20765 0 1775300 -490.20765 -490.20765 5.3269694e-07 -5.6565801e-08 7.0010621e-08 1.584646e-06 -490.20765 0 1775344 -490.20765 -490.20765 7.0082581e-08 -2.3198384e-08 3.5556143e-07 -1.221153e-07 -490.20765 0 Loop time of 7.79848 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.200669207 -490.207648529 -490.207648529 Force two-norm initial, final = 1.68539 3.04283e-10 Force max component initial, final = 1.53594 2.81999e-10 Final line search alpha, max atom move = 1 2.81999e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7861 | 6.7861 | 6.7861 | 0.0 | 87.02 Neigh | 0.47451 | 0.47451 | 0.47451 | 0.0 | 6.08 Comm | 0.12535 | 0.12535 | 0.12535 | 0.0 | 1.61 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.02 Other | | 0.4109 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71098 ave 71098 max 71098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71098 Ave neighs/atom = 612.914 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775344 -490.40429 -490.40429 -435.64888 632.80194 188.62021 -2128.3688 -490.40429 0 1775400 -490.41252 -490.41252 -29.342309 -183.35437 65.977106 29.350338 -490.41252 0 1775500 -490.41301 -490.41301 -16.972057 -17.54672 -12.932616 -20.436836 -490.41301 0 1775600 -490.41302 -490.41302 1.5646296 1.8628019 2.1414682 0.68961878 -490.41302 0 1775700 -490.41302 -490.41302 -1.2266703 -4.2071393 -2.1871825 2.714311 -490.41302 0 1775800 -490.41302 -490.41302 -0.41401941 -0.10226435 -1.1767045 0.036910662 -490.41302 0 1775900 -490.41302 -490.41302 -0.0018636617 -0.00052741706 0.002468249 -0.007531817 -490.41302 0 1775979 -490.41302 -490.41302 0.00029686333 -0.00029969546 0.00036106558 0.00082921988 -490.41302 0 Loop time of 8.64277 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.404294945 -490.413017456 -490.413017456 Force two-norm initial, final = 1.84781 8.62428e-07 Force max component initial, final = 1.68792 6.57721e-07 Final line search alpha, max atom move = 1 6.57721e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.729 | 7.729 | 7.729 | 0.0 | 89.43 Neigh | 0.38086 | 0.38086 | 0.38086 | 0.0 | 4.41 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 1.71 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.02 Other | | 0.3832 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 100 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 : 1775979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775979 -490.62502 -490.62502 -463.18901 622.60524 245.0452 -2257.2175 -490.62502 0 1776000 -490.63386 -490.63386 -30.762406 -78.752188 256.62154 -270.15657 -490.63386 0 1776100 -490.63508 -490.63508 -10.370342 -29.613988 15.239382 -16.736419 -490.63508 0 1776200 -490.6351 -490.6351 -4.5140437 -16.441639 -5.0023432 7.9018513 -490.6351 0 1776300 -490.63511 -490.63511 2.2521651 1.3437965 4.5398063 0.87289256 -490.63511 0 1776400 -490.63511 -490.63511 -0.13313259 -0.2790465 -0.049723009 -0.070628273 -490.63511 0 1776500 -490.63511 -490.63511 0.0021659973 0.12196495 -0.15582419 0.040357236 -490.63511 0 1776600 -490.63511 -490.63511 -0.003252164 -0.005338784 -0.0050642284 0.00064652047 -490.63511 0 1776700 -490.63511 -490.63511 9.0954231e-06 3.1295725e-05 4.5193638e-05 -4.9203094e-05 -490.63511 0 1776761 -490.63511 -490.63511 1.6727189e-07 2.2654507e-07 2.7470901e-07 5.6157318e-10 -490.63511 0 Loop time of 10.5894 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.62501729 -490.635108208 -490.635108208 Force two-norm initial, final = 1.95394 2.84307e-10 Force max component initial, final = 1.78952 2.17725e-10 Final line search alpha, max atom move = 1 2.17725e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4367 | 9.4367 | 9.4367 | 0.0 | 89.11 Neigh | 0.5095 | 0.5095 | 0.5095 | 0.0 | 4.81 Comm | 0.1895 | 0.1895 | 0.1895 | 0.0 | 1.79 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.013927 | 0.013927 | 0.013927 | 0.0 | 0.13 Other | | 0.4393 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776761 -490.85526 -490.85526 -474.63199 567.37467 314.33415 -2305.6048 -490.85526 0 1776800 -490.86547 -490.86547 16.577908 -27.222478 38.377173 38.579029 -490.86547 0 1776900 -490.86609 -490.86609 3.3760442 9.1463251 0.24904744 0.73276013 -490.86609 0 1777000 -490.86609 -490.86609 -0.99398428 -0.71347302 -1.0873133 -1.1811665 -490.86609 0 1777100 -490.86609 -490.86609 -0.043880703 -0.058981599 -0.12067616 0.048015652 -490.86609 0 1777200 -490.86609 -490.86609 -5.5583477e-06 0.00013286304 0.00019861896 -0.00034815705 -490.86609 0 1777300 -490.86609 -490.86609 2.5348708e-07 3.5590017e-07 7.0738167e-07 -3.028206e-07 -490.86609 0 1777358 -490.86609 -490.86609 2.1082504e-09 1.3249385e-08 -6.7622966e-10 -6.2484042e-09 -490.86609 0 Loop time of 8.07827 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.855259121 -490.866091715 -490.866091715 Force two-norm initial, final = 1.98962 1.24405e-11 Force max component initial, final = 1.82726 1.04945e-11 Final line search alpha, max atom move = 1 1.04945e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1856 | 7.1856 | 7.1856 | 0.0 | 88.95 Neigh | 0.31736 | 0.31736 | 0.31736 | 0.0 | 3.93 Comm | 0.20809 | 0.20809 | 0.20809 | 0.0 | 2.58 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.02 Other | | 0.3656 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777358 -491.0854 -491.0854 -469.11279 456.00145 394.16244 -2257.5023 -491.0854 0 1777400 -491.09542 -491.09542 18.931301 62.411046 10.41523 -16.032374 -491.09542 0 1777500 -491.0961 -491.0961 -13.554541 18.93668 -24.564932 -35.035372 -491.0961 0 1777600 -491.0961 -491.0961 -0.58583402 1.4040025 -2.6937002 -0.46780439 -491.0961 0 1777700 -491.0961 -491.0961 -0.048048629 -0.2365444 -0.53201086 0.62440938 -491.0961 0 1777800 -491.0961 -491.0961 0.0051665337 0.03084553 -0.047864011 0.032518082 -491.0961 0 1777900 -491.0961 -491.0961 -0.0035377694 0.00071126748 0.015634555 -0.026959131 -491.0961 0 1778000 -491.0961 -491.0961 9.8631127e-06 1.7383445e-05 -0.00013359177 0.00014579767 -491.0961 0 1778100 -491.0961 -491.0961 6.0589217e-05 6.012986e-05 6.0215998e-05 6.1421795e-05 -491.0961 0 1778116 -491.0961 -491.0961 1.0727831e-06 -3.0646168e-06 5.0198964e-06 1.2630697e-06 -491.0961 0 Loop time of 10.1665 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 = -491.08539525 -491.096101492 -491.096101492 Force two-norm initial, final = 1.94294 5.38429e-08 Force max component initial, final = 1.78855 1.34075e-08 Final line search alpha, max atom move = 1 1.34075e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1764 | 9.1764 | 9.1764 | 0.0 | 90.26 Neigh | 0.34878 | 0.34878 | 0.34878 | 0.0 | 3.43 Comm | 0.14419 | 0.14419 | 0.14419 | 0.0 | 1.42 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.02 Other | | 0.4951 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778116 -491.30401 -491.30401 -443.19251 286.70335 484.93612 -2101.217 -491.30401 0 1778200 -491.31336 -491.31336 50.56398 24.764671 90.435017 36.492253 -491.31336 0 1778300 -491.31357 -491.31357 -12.404735 -25.797555 -11.833184 0.41653231 -491.31357 0 1778400 -491.31358 -491.31358 2.2023613 0.34624175 4.0642716 2.1965706 -491.31358 0 1778500 -491.31358 -491.31358 0.17761387 0.0990388 0.1917472 0.24205561 -491.31358 0 1778600 -491.31358 -491.31358 0.003188654 -0.008312873 0.018929465 -0.0010506303 -491.31358 0 1778700 -491.31358 -491.31358 0.00037342656 0.00082126245 -3.2485809e-05 0.00033150305 -491.31358 0 1778790 -491.31358 -491.31358 3.5992766e-06 4.4517031e-06 3.6031208e-06 2.7430058e-06 -491.31358 0 Loop time of 9.08795 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.304007876 -491.313575482 -491.313575482 Force two-norm initial, final = 1.81039 6.24454e-09 Force max component initial, final = 1.6642 3.52421e-09 Final line search alpha, max atom move = 1 3.52421e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1108 | 8.1108 | 8.1108 | 0.0 | 89.25 Neigh | 0.36571 | 0.36571 | 0.36571 | 0.0 | 4.02 Comm | 0.19604 | 0.19604 | 0.19604 | 0.0 | 2.16 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.02 Other | | 0.4137 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778790 -491.49865 -491.49865 -388.97106 79.790841 587.18747 -1833.8915 -491.49865 0 1778800 -491.50419 -491.50419 47.028597 -281.33996 376.80419 45.621562 -491.50419 0 1778900 -491.50615 -491.50615 0.71356679 -0.68087351 25.990538 -23.168964 -491.50615 0 1779000 -491.50617 -491.50617 0.93938924 0.45832474 3.9508742 -1.5910312 -491.50617 0 1779100 -491.50617 -491.50617 -0.38632458 0.17695008 -0.67017971 -0.6657441 -491.50617 0 1779200 -491.50617 -491.50617 -0.24123129 -0.14502822 -0.11258319 -0.46608246 -491.50617 0 1779300 -491.50617 -491.50617 -0.0012920207 0.00072208028 -0.00045190215 -0.0041462403 -491.50617 0 1779400 -491.50617 -491.50617 1.377638e-05 -5.8199469e-05 9.4127086e-05 5.4015231e-06 -491.50617 0 1779500 -491.50617 -491.50617 -1.8937099e-08 3.2833988e-07 -4.1888137e-07 3.3730194e-08 -491.50617 0 1779585 -491.50617 -491.50617 1.3571043e-08 -6.4311102e-08 -1.7398787e-09 1.0676411e-07 -491.50617 0 Loop time of 10.5595 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.498649187 -491.50616989 -491.50616989 Force two-norm initial, final = 1.60322 9.92642e-11 Force max component initial, final = 1.45206 8.45553e-11 Final line search alpha, max atom move = 1 8.45553e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5605 | 9.5605 | 9.5605 | 0.0 | 90.54 Neigh | 0.29784 | 0.29784 | 0.29784 | 0.0 | 2.82 Comm | 0.22306 | 0.22306 | 0.22306 | 0.0 | 2.11 Output | 0.012734 | 0.012734 | 0.012734 | 0.0 | 0.12 Modify | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.02 Other | | 0.4637 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779585 -491.65748 -491.65748 -317.06603 -161.42968 688.50912 -1478.2775 -491.65748 0 1779600 -491.66129 -491.66129 -10.035543 194.71048 -210.12647 -14.69064 -491.66129 0 1779700 -491.66246 -491.66246 6.3410721 1.4863729 -15.78395 33.320793 -491.66246 0 1779800 -491.66251 -491.66251 1.0191614 -2.8181036 7.5624627 -1.6868747 -491.66251 0 1779900 -491.66251 -491.66251 -1.1168249 -1.1440233 -1.6931756 -0.51327574 -491.66251 0 1780000 -491.66251 -491.66251 0.60377311 -0.34589328 2.8617252 -0.70451257 -491.66251 0 1780100 -491.66251 -491.66251 -0.035587706 -0.043752992 -0.024488357 -0.038521769 -491.66251 0 1780200 -491.66251 -491.66251 -0.00026326841 0.0003787146 -0.00057774712 -0.00059077271 -491.66251 0 1780276 -491.66251 -491.66251 4.127484e-06 5.5717603e-05 -1.9544956e-05 -2.3790196e-05 -491.66251 0 Loop time of 9.3302 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 = -491.657478075 -491.662511093 -491.662511093 Force two-norm initial, final = 1.35752 1.11159e-07 Force max component initial, final = 1.1702 4.40985e-08 Final line search alpha, max atom move = 1 4.40985e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2744 | 8.2744 | 8.2744 | 0.0 | 88.68 Neigh | 0.41595 | 0.41595 | 0.41595 | 0.0 | 4.46 Comm | 0.21139 | 0.21139 | 0.21139 | 0.0 | 2.27 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.02 Other | | 0.4267 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780276 -491.77165 -491.77165 -233.24342 -418.4964 778.55983 -1059.7937 -491.77165 0 1780300 -491.77397 -491.77397 -5.5300808 57.935094 83.53322 -158.05856 -491.77397 0 1780400 -491.77433 -491.77433 5.6245141 -16.324722 2.0366216 31.161643 -491.77433 0 1780500 -491.77434 -491.77434 -4.0133684 -4.5999858 -5.7063161 -1.7338033 -491.77434 0 1780600 -491.77434 -491.77434 -0.68502903 -0.11283322 0.75788873 -2.7001426 -491.77434 0 1780700 -491.77434 -491.77434 -0.050996115 0.19637763 -0.16393563 -0.18543034 -491.77434 0 1780800 -491.77434 -491.77434 -0.0073671643 -0.01334066 -0.0052824523 -0.0034783802 -491.77434 0 1780804 -491.77434 -491.77434 -0.019335303 -0.022577983 -0.014462201 -0.020965725 -491.77434 0 Loop time of 7.16732 on 1 procs for 528 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 = -491.771648795 -491.774343382 -491.774343382 Force two-norm initial, final = 1.12964 3.03912e-05 Force max component initial, final = 0.838774 1.78695e-05 Final line search alpha, max atom move = 1 1.78695e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3563 | 6.3563 | 6.3563 | 0.0 | 88.68 Neigh | 0.30327 | 0.30327 | 0.30327 | 0.0 | 4.23 Comm | 0.15242 | 0.15242 | 0.15242 | 0.0 | 2.13 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.02 Other | | 0.3539 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780804 -491.83722 -491.83722 -136.83917 -653.1416 849.13375 -606.50967 -491.83722 0 1780900 -491.83827 -491.83827 -2.7136856 5.7926531 -4.6937393 -9.2399705 -491.83827 0 1781000 -491.83828 -491.83828 -4.805837 -4.4470564 -11.208482 1.2380276 -491.83828 0 1781100 -491.83828 -491.83828 0.015693497 0.021767947 -0.018135282 0.043447825 -491.83828 0 1781200 -491.83828 -491.83828 -0.00079399746 -0.0023117184 -0.0027671237 0.0026968497 -491.83828 0 1781300 -491.83828 -491.83828 -5.6488492e-05 -6.2591807e-05 -9.0124066e-05 -1.6749603e-05 -491.83828 0 1781400 -491.83828 -491.83828 -1.0301568e-08 -1.3478697e-08 -8.4930249e-09 -8.9329816e-09 -491.83828 0 1781500 -491.83828 -491.83828 -2.2156732e-09 -2.4337562e-09 -2.6205103e-09 -1.5927529e-09 -491.83828 0 1781520 -491.83828 -491.83828 3.9112443e-09 5.8318987e-09 4.8663991e-09 1.035435e-09 -491.83828 0 Loop time of 9.43801 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.837221802 -491.838276981 -491.838276981 Force two-norm initial, final = 0.988566 7.02079e-12 Force max component initial, final = 0.671958 4.61588e-12 Final line search alpha, max atom move = 1 4.61588e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6095 | 8.6095 | 8.6095 | 0.0 | 91.22 Neigh | 0.24619 | 0.24619 | 0.24619 | 0.0 | 2.61 Comm | 0.19631 | 0.19631 | 0.19631 | 0.0 | 2.08 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.02 Other | | 0.3841 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781520 -491.85636 -491.85636 -42.411459 -837.18779 887.64644 -177.69302 -491.85636 0 1781600 -491.8567 -491.8567 -0.5679702 -0.68504635 -1.4447484 0.42588419 -491.8567 0 1781700 -491.85671 -491.85671 -0.16928763 -0.34722761 1.4607102 -1.6213455 -491.85671 0 1781800 -491.85671 -491.85671 -0.0090638281 0.11398073 -0.034818342 -0.10635387 -491.85671 0 1781875 -491.85671 -491.85671 0.03787056 0.038699779 0.039348791 0.035563109 -491.85671 0 Loop time of 4.69007 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 = energy tolerance Energy initial, next-to-last, final = -491.856362805 -491.856706707 -491.856706707 Force two-norm initial, final = 0.977335 5.21172e-05 Force max component initial, final = 0.702382 3.11239e-05 Final line search alpha, max atom move = 1 3.11239e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2987 | 4.2987 | 4.2987 | 0.0 | 91.66 Neigh | 0.10996 | 0.10996 | 0.10996 | 0.0 | 2.34 Comm | 0.048463 | 0.048463 | 0.048463 | 0.0 | 1.03 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.02 Other | | 0.232 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 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 : 1781875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781875 -491.8365 -491.8365 44.732043 -948.06006 889.69094 192.56525 -491.8365 0 1781900 -491.83686 -491.83686 29.569805 37.967649 58.586234 -7.8444686 -491.83686 0 1782000 -491.83687 -491.83687 -0.16751766 0.0070712346 -0.86965528 0.36003108 -491.83687 0 1782100 -491.83687 -491.83687 -0.63970465 -0.26469235 -0.75615761 -0.898264 -491.83687 0 1782200 -491.83687 -491.83687 -0.081360302 -0.10501236 -0.051562351 -0.0875062 -491.83687 0 1782300 -491.83687 -491.83687 0.0072258469 0.0037956406 0.0054944484 0.012387452 -491.83687 0 1782376 -491.83687 -491.83687 -0.00029455408 -0.00018711865 -0.0027297216 0.002033178 -491.83687 0 Loop time of 6.55053 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 = -491.836499202 -491.836874128 -491.836874128 Force two-norm initial, final = 1.0416 2.82661e-06 Force max component initial, final = 0.750169 2.15921e-06 Final line search alpha, max atom move = 1 2.15921e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9849 | 5.9849 | 5.9849 | 0.0 | 91.37 Neigh | 0.078516 | 0.078516 | 0.078516 | 0.0 | 1.20 Comm | 0.13626 | 0.13626 | 0.13626 | 0.0 | 2.08 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.02 Other | | 0.3495 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782376 -491.84422 -491.84422 -14.740672 1.9117864 22.314522 -68.448326 -491.84422 0 1782400 -491.84423 -491.84423 10.396163 -1.9782155 14.975322 18.191384 -491.84423 0 1782500 -491.84423 -491.84423 -1.977191 -1.0979102 -3.0248774 -1.8087855 -491.84423 0 1782600 -491.84423 -491.84423 0.20754217 0.070123864 0.62773062 -0.075227973 -491.84423 0 1782700 -491.84423 -491.84423 -0.20336676 -0.24713438 -0.46333015 0.10036424 -491.84423 0 1782800 -491.84423 -491.84423 0.011713239 0.0074212573 0.031238202 -0.0035197413 -491.84423 0 1782900 -491.84423 -491.84423 3.6858883e-05 0.00043798382 0.00017537609 -0.00050278326 -491.84423 0 1783000 -491.84423 -491.84423 -7.1151872e-08 2.5649161e-07 1.4951743e-07 -6.1946466e-07 -491.84423 0 1783001 -491.84423 -491.84423 -3.3428825e-08 -8.1565669e-07 -8.7136298e-07 1.5867332e-06 -491.84423 0 Loop time of 8.11939 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.844221523 -491.844232711 -491.844232711 Force two-norm initial, final = 0.060114 1.81483e-09 Force max component initial, final = 0.0541622 1.25557e-09 Final line search alpha, max atom move = 1 1.25557e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4932 | 7.4932 | 7.4932 | 0.0 | 92.29 Neigh | 0.067801 | 0.067801 | 0.067801 | 0.0 | 0.84 Comm | 0.15623 | 0.15623 | 0.15623 | 0.0 | 1.92 Output | 0.0085959 | 0.0085959 | 0.0085959 | 0.0 | 0.11 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.02 Other | | 0.3922 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783001 -491.79713 -491.79713 105.47448 -994.97269 858.8316 452.56453 -491.79713 0 1783100 -491.79785 -491.79785 1.541049 2.3040852 1.9434151 0.37564673 -491.79785 0 1783200 -491.79786 -491.79786 -0.16728005 0.77940409 -0.32911476 -0.95212949 -491.79786 0 1783300 -491.79786 -491.79786 -0.053142386 -0.086167604 0.064480526 -0.13774008 -491.79786 0 1783400 -491.79786 -491.79786 0.031837414 0.034835386 0.032473452 0.028203405 -491.79786 0 1783500 -491.79786 -491.79786 -0.00015502601 -0.00015364916 -0.00016194604 -0.00014948284 -491.79786 0 1783515 -491.79786 -491.79786 1.6232749e-05 1.8923362e-05 3.7594712e-06 2.6015414e-05 -491.79786 0 Loop time of 6.79249 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 = -491.797130519 -491.797855255 -491.797855255 Force two-norm initial, final = 1.10682 3.15461e-08 Force max component initial, final = 0.787302 2.05842e-08 Final line search alpha, max atom move = 1 2.05842e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1648 | 6.1648 | 6.1648 | 0.0 | 90.76 Neigh | 0.13807 | 0.13807 | 0.13807 | 0.0 | 2.03 Comm | 0.14702 | 0.14702 | 0.14702 | 0.0 | 2.16 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.02 Other | | 0.3412 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783515 -491.7343 -491.7343 140.33971 -966.6568 783.43934 604.23658 -491.7343 0 1783600 -491.73533 -491.73533 -14.138447 -30.615964 -12.530562 0.73118508 -491.73533 0 1783700 -491.73533 -491.73533 1.6503469 2.9982108 1.5101206 0.44270952 -491.73533 0 1783800 -491.73533 -491.73533 -0.050850313 0.068936891 -0.29028387 0.068796036 -491.73533 0 1783900 -491.73533 -491.73533 0.023145791 0.037907127 0.021090119 0.010440126 -491.73533 0 1784000 -491.73533 -491.73533 2.9197992e-05 -0.00026809572 0.00030334404 5.2345658e-05 -491.73533 0 1784100 -491.73533 -491.73533 4.3039879e-08 1.2063051e-07 1.7698363e-07 -1.684945e-07 -491.73533 0 1784173 -491.73533 -491.73533 4.7501447e-09 -2.2430572e-08 -1.8583598e-08 5.5264604e-08 -491.73533 0 Loop time of 8.60666 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 = -491.734301787 -491.735334084 -491.735334084 Force two-norm initial, final = 1.10689 6.30719e-11 Force max component initial, final = 0.764939 4.37286e-11 Final line search alpha, max atom move = 1 4.37286e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.913 | 7.913 | 7.913 | 0.0 | 91.94 Neigh | 0.10498 | 0.10498 | 0.10498 | 0.0 | 1.22 Comm | 0.20269 | 0.20269 | 0.20269 | 0.0 | 2.36 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.02 Other | | 0.3843 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 1784173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784173 -491.66666 -491.66666 149.9465 -883.13078 674.41166 658.55862 -491.66666 0 1784200 -491.66769 -491.66769 -14.114755 -38.691339 36.526399 -40.179325 -491.66769 0 1784300 -491.66776 -491.66776 2.1844264 2.1963701 2.0300955 2.3268136 -491.66776 0 1784400 -491.66776 -491.66776 2.5619863 3.6150589 1.8181618 2.2527382 -491.66776 0 1784500 -491.66776 -491.66776 -0.082171118 -0.081643945 0.025676627 -0.19054604 -491.66776 0 1784599 -491.66776 -491.66776 -0.0031721627 -0.015682325 0.014736882 -0.0085710458 -491.66776 0 Loop time of 5.8163 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 = -491.666658671 -491.667763188 -491.667763188 Force two-norm initial, final = 1.03754 1.85364e-05 Force max component initial, final = 0.698896 1.24159e-05 Final line search alpha, max atom move = 1 1.24159e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2189 | 5.2189 | 5.2189 | 0.0 | 89.73 Neigh | 0.25856 | 0.25856 | 0.25856 | 0.0 | 4.45 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 1.74 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.013112 | 0.013112 | 0.013112 | 0.0 | 0.23 Other | | 0.2245 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784599 -491.60374 -491.60374 139.96057 -742.9717 546.08513 616.76828 -491.60374 0 1784600 -491.60392 -491.60392 -151.56389 -155.46882 -29.599316 -269.62354 -491.60392 0 1784700 -491.60466 -491.60466 -9.7608866 -7.6502406 -29.659925 8.027506 -491.60466 0 1784800 -491.60466 -491.60466 0.79691205 -0.69667449 1.651582 1.4358287 -491.60466 0 1784900 -491.60466 -491.60466 -0.089751569 -0.98664894 -0.18953893 0.90693316 -491.60466 0 1785000 -491.60466 -491.60466 -0.012026197 0.01788894 -0.017106076 -0.036861456 -491.60466 0 1785100 -491.60466 -491.60466 -0.00059839996 -0.00061782836 -0.00079543705 -0.00038193446 -491.60466 0 1785200 -491.60466 -491.60466 -8.3798466e-06 -1.7641645e-05 -3.5538868e-06 -3.9440085e-06 -491.60466 0 1785300 -491.60466 -491.60466 -2.7285321e-08 -6.8345137e-08 -2.8470494e-09 -1.0663777e-08 -491.60466 0 1785400 -491.60466 -491.60466 -2.5839934e-09 -7.4510743e-09 -1.1323597e-09 8.3145374e-10 -491.60466 0 1785418 -491.60466 -491.60466 -6.383768e-09 -3.17044e-09 -7.2517256e-09 -8.7291385e-09 -491.60466 0 Loop time of 10.7686 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.603741096 -491.604663003 -491.604663003 Force two-norm initial, final = 0.893489 9.83743e-12 Force max component initial, final = 0.588024 6.90811e-12 Final line search alpha, max atom move = 1 6.90811e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9983 | 9.9983 | 9.9983 | 0.0 | 92.85 Neigh | 0.14152 | 0.14152 | 0.14152 | 0.0 | 1.31 Comm | 0.14809 | 0.14809 | 0.14809 | 0.0 | 1.38 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.02 Other | | 0.4785 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785418 -491.55284 -491.55284 110.98232 -563.46251 401.70902 494.70047 -491.55284 0 1785500 -491.55342 -491.55342 3.620553 18.400636 -3.449506 -4.0894715 -491.55342 0 1785600 -491.55343 -491.55343 0.77368549 0.63193436 2.3809508 -0.69182865 -491.55343 0 1785700 -491.55343 -491.55343 -0.0392856 -0.15607873 0.19168659 -0.15346466 -491.55343 0 1785800 -491.55343 -491.55343 -0.037869459 0.19104929 -0.31807131 0.013413647 -491.55343 0 1785900 -491.55343 -491.55343 -0.0016732995 -0.0023791717 -0.0029292137 0.00028848686 -491.55343 0 1786000 -491.55343 -491.55343 -0.00020184559 -0.00022556198 -0.00013245679 -0.00024751801 -491.55343 0 1786100 -491.55343 -491.55343 -0.00017544735 -0.00013612062 -0.00018338012 -0.00020684131 -491.55343 0 1786120 -491.55343 -491.55343 -5.2031493e-06 -6.3214267e-06 -9.6251536e-06 3.3713241e-07 -491.55343 0 Loop time of 9.24292 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 = -491.552836782 -491.553428788 -491.553428788 Force two-norm initial, final = 0.686574 1.6281e-08 Force max component initial, final = 0.445987 7.61787e-09 Final line search alpha, max atom move = 1 7.61787e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4228 | 8.4228 | 8.4228 | 0.0 | 91.13 Neigh | 0.16322 | 0.16322 | 0.16322 | 0.0 | 1.77 Comm | 0.22429 | 0.22429 | 0.22429 | 0.0 | 2.43 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.02 Other | | 0.4307 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 1786120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786120 -491.51911 -491.51911 73.193444 -363.24179 251.88579 330.93633 -491.51911 0 1786200 -491.51937 -491.51937 1.5720413 3.9956106 -7.8020417 8.5225549 -491.51937 0 1786300 -491.51937 -491.51937 -0.16667006 0.26339453 0.77101111 -1.5344158 -491.51937 0 1786400 -491.51937 -491.51937 0.54951702 1.0329336 1.0354676 -0.41985017 -491.51937 0 1786500 -491.51937 -491.51937 -0.077897257 -0.28897238 0.45961369 -0.40433308 -491.51937 0 1786600 -491.51937 -491.51937 -0.0003399646 0.0012011755 -5.0877343e-05 -0.002170192 -491.51937 0 1786700 -491.51937 -491.51937 -4.1243594e-05 -0.00016150336 -6.5141859e-05 0.00010291444 -491.51937 0 1786800 -491.51937 -491.51937 -1.025637e-06 -3.0907131e-06 3.5788877e-06 -3.5650856e-06 -491.51937 0 1786849 -491.51937 -491.51937 1.40839e-05 1.447497e-05 1.4398531e-05 1.3378198e-05 -491.51937 0 Loop time of 9.53871 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 = energy tolerance Energy initial, next-to-last, final = -491.519108503 -491.519370292 -491.519370292 Force two-norm initial, final = 0.446226 1.99249e-08 Force max component initial, final = 0.287528 1.14597e-08 Final line search alpha, max atom move = 1 1.14597e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8085 | 8.8085 | 8.8085 | 0.0 | 92.34 Neigh | 0.13082 | 0.13082 | 0.13082 | 0.0 | 1.37 Comm | 0.15283 | 0.15283 | 0.15283 | 0.0 | 1.60 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.02 Other | | 0.4447 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 1786849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786849 -491.5056 -491.5056 32.584408 -139.58884 103.15263 134.18944 -491.5056 0 1786900 -491.50565 -491.50565 5.2842991 2.2669818 9.0270938 4.5588218 -491.50565 0 1787000 -491.50565 -491.50565 0.056377946 -1.861541 1.9222092 0.10846563 -491.50565 0 1787100 -491.50565 -491.50565 -0.040208204 0.013026563 -0.085182976 -0.0484682 -491.50565 0 1787200 -491.50565 -491.50565 0.022328198 0.016049523 0.030328477 0.020606593 -491.50565 0 1787300 -491.50565 -491.50565 1.1289232e-05 -1.2881575e-05 -2.9200721e-05 7.594999e-05 -491.50565 0 1787400 -491.50565 -491.50565 2.8640591e-08 -1.3062792e-08 4.8702578e-08 5.0281986e-08 -491.50565 0 1787437 -491.50565 -491.50565 -1.2646672e-08 6.4389612e-09 -3.1202249e-08 -1.3176728e-08 -491.50565 0 Loop time of 7.61757 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505601877 -491.505650304 -491.505650304 Force two-norm initial, final = 0.177951 3.44643e-11 Force max component initial, final = 0.110498 2.46992e-11 Final line search alpha, max atom move = 1 2.46992e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1247 | 7.1247 | 7.1247 | 0.0 | 93.53 Neigh | 0.047724 | 0.047724 | 0.047724 | 0.0 | 0.63 Comm | 0.13157 | 0.13157 | 0.13157 | 0.0 | 1.73 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.02 Other | | 0.312 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 1787437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787437 -491.51345 -491.51345 -13.289134 83.491076 -50.906476 -72.452003 -491.51345 0 1787500 -491.51347 -491.51347 -0.65418048 -1.943676 -5.9509481 5.9320826 -491.51347 0 1787600 -491.51347 -491.51347 -0.27229686 0.30293646 -0.32016554 -0.7996615 -491.51347 0 1787700 -491.51347 -491.51347 -0.13430107 -0.2414518 -0.013130242 -0.14832118 -491.51347 0 1787800 -491.51347 -491.51347 0.011633123 -0.087053789 -0.10930894 0.2312621 -491.51347 0 1787900 -491.51347 -491.51347 -0.0034177431 -0.020764698 0.02146646 -0.010954991 -491.51347 0 1788000 -491.51347 -491.51347 0.00012345361 -0.00031100117 0.0004555217 0.00022584032 -491.51347 0 1788100 -491.51347 -491.51347 -5.3839351e-06 -8.8043364e-06 -2.5516626e-06 -4.7958065e-06 -491.51347 0 1788180 -491.51347 -491.51347 6.9402565e-08 9.4285722e-09 5.0374312e-08 1.4840481e-07 -491.51347 0 Loop time of 9.66954 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.513448864 -491.51346938 -491.51346938 Force two-norm initial, final = 0.0997191 1.36487e-10 Force max component initial, final = 0.0660923 1.1748e-10 Final line search alpha, max atom move = 1 1.1748e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8815 | 8.8815 | 8.8815 | 0.0 | 91.85 Neigh | 0.063659 | 0.063659 | 0.063659 | 0.0 | 0.66 Comm | 0.17758 | 0.17758 | 0.17758 | 0.0 | 1.84 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.02 Other | | 0.5448 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 1788180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788180 -491.54194 -491.54194 -58.253439 303.65573 -206.96257 -271.45348 -491.54194 0 1788200 -491.5421 -491.5421 1.8216958 5.6988848 11.187799 -11.421596 -491.5421 0 1788300 -491.54212 -491.54212 -2.9481425 0.47009368 -8.1162651 -1.1982561 -491.54212 0 1788400 -491.54212 -491.54212 -0.99575729 0.46987946 -1.5653177 -1.8918336 -491.54212 0 1788500 -491.54212 -491.54212 -0.2221572 -0.37582385 -0.0052524162 -0.28539535 -491.54212 0 1788600 -491.54212 -491.54212 -0.05200647 -0.055578511 -0.051223668 -0.049217231 -491.54212 0 1788700 -491.54212 -491.54212 -3.2608819e-05 -1.3443136e-05 -5.48206e-05 -2.9562719e-05 -491.54212 0 1788800 -491.54212 -491.54212 2.7470406e-06 3.6425849e-06 2.2230872e-06 2.3754498e-06 -491.54212 0 1788900 -491.54212 -491.54212 -2.4517707e-09 -3.2883862e-09 -9.4497729e-09 5.382847e-09 -491.54212 0 1788998 -491.54212 -491.54212 8.6242067e-09 1.3053135e-08 1.9591792e-08 -6.7723072e-09 -491.54212 0 Loop time of 10.6537 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.541938916 -491.542123775 -491.542123775 Force two-norm initial, final = 0.369428 1.94742e-11 Force max component initial, final = 0.240375 1.55095e-11 Final line search alpha, max atom move = 1 1.55095e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8885 | 9.8885 | 9.8885 | 0.0 | 92.82 Neigh | 0.12312 | 0.12312 | 0.12312 | 0.0 | 1.16 Comm | 0.15777 | 0.15777 | 0.15777 | 0.0 | 1.48 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.02 Other | | 0.4821 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 1788998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788998 -491.58851 -491.58851 -99.771252 508.61089 -358.49352 -449.43113 -491.58851 0 1789000 -491.58861 -491.58861 -82.746658 -120.81647 -70.761491 -56.662012 -491.58861 0 1789100 -491.589 -491.589 0.19778831 0.19501772 -0.21300358 0.61135079 -491.589 0 1789200 -491.589 -491.589 0.83466891 -0.44056794 5.7154684 -2.7708937 -491.589 0 1789300 -491.589 -491.589 0.004077305 -0.025102326 -0.00036337655 0.037697617 -491.589 0 1789400 -491.589 -491.589 7.2545307e-06 0.00010046044 0.00012161971 -0.00020031656 -491.589 0 1789500 -491.589 -491.589 -7.4530039e-08 -5.2460602e-07 4.4244445e-07 -1.4142855e-07 -491.589 0 1789600 -491.589 -491.589 -1.3074036e-09 -1.1007664e-09 -6.2144282e-10 -2.2000015e-09 -491.589 0 1789617 -491.589 -491.589 2.9869814e-09 3.792818e-09 2.1219223e-10 4.9559338e-09 -491.589 0 Loop time of 8.17624 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.588510437 -491.589001639 -491.589001639 Force two-norm initial, final = 0.619548 6.58654e-12 Force max component initial, final = 0.402604 3.92323e-12 Final line search alpha, max atom move = 1 3.92323e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5294 | 7.5294 | 7.5294 | 0.0 | 92.09 Neigh | 0.18574 | 0.18574 | 0.18574 | 0.0 | 2.27 Comm | 0.13487 | 0.13487 | 0.13487 | 0.0 | 1.65 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.02 Other | | 0.3245 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 1789617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789617 -491.64859 -491.64859 -125.18461 685.12158 -493.27087 -567.40453 -491.64859 0 1789700 -491.6494 -491.6494 21.134238 8.1067125 20.000759 35.295244 -491.6494 0 1789800 -491.64941 -491.64941 0.16601017 -0.50945523 -1.7455137 2.7529995 -491.64941 0 1789900 -491.64941 -491.64941 0.28440766 0.23402976 0.40317881 0.2160144 -491.64941 0 1790000 -491.64941 -491.64941 0.00060810127 -0.0017896549 -0.00018073579 0.0037946945 -491.64941 0 1790100 -491.64941 -491.64941 -3.4315133e-08 -5.7728875e-08 -2.9932183e-08 -1.5284342e-08 -491.64941 0 1790154 -491.64941 -491.64941 1.3867583e-08 2.6774124e-08 1.8835882e-08 -4.0072571e-09 -491.64941 0 Loop time of 7.14068 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.648594026 -491.649410321 -491.649410321 Force two-norm initial, final = 0.819851 2.68653e-11 Force max component initial, final = 0.542294 2.11857e-11 Final line search alpha, max atom move = 1 2.11857e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4577 | 6.4577 | 6.4577 | 0.0 | 90.43 Neigh | 0.21429 | 0.21429 | 0.21429 | 0.0 | 3.00 Comm | 0.13995 | 0.13995 | 0.13995 | 0.0 | 1.96 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.02 Other | | 0.3274 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790154 -491.71544 -491.71544 -146.78451 829.21778 -626.78467 -642.78664 -491.71544 0 1790200 -491.71644 -491.71644 -14.078471 -23.596034 23.975217 -42.614596 -491.71644 0 1790300 -491.71649 -491.71649 -0.30138472 5.1612547 -3.1229288 -2.9424801 -491.71649 0 1790400 -491.71649 -491.71649 0.08931432 -1.6645996 1.6523137 0.28022878 -491.71649 0 1790500 -491.71649 -491.71649 0.077994281 0.48568634 -0.47041178 0.21870829 -491.71649 0 1790600 -491.71649 -491.71649 -0.033430396 -0.050507135 -0.027499962 -0.022284091 -491.71649 0 1790700 -491.71649 -491.71649 -0.001949732 -0.0045103835 -0.0014992724 0.00016045995 -491.71649 0 1790800 -491.71649 -491.71649 -4.3209938e-06 -2.7208178e-05 -9.039648e-06 2.3284845e-05 -491.71649 0 1790900 -491.71649 -491.71649 -7.586158e-07 -7.6913819e-07 -4.5138091e-07 -1.0553283e-06 -491.71649 0 1791000 -491.71649 -491.71649 3.6967175e-09 3.6033916e-09 -1.973548e-09 9.4603088e-09 -491.71649 0 1791100 -491.71649 -491.71649 8.9727077e-09 -6.5747871e-11 2.4230229e-08 2.7536417e-09 -491.71649 0 1791120 -491.71649 -491.71649 5.4415707e-09 7.7954897e-09 4.118446e-09 4.4107765e-09 -491.71649 0 Loop time of 12.8318 on 1 procs for 966 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.715440679 -491.716494855 -491.716494855 Force two-norm initial, final = 0.982357 8.43034e-12 Force max component initial, final = 0.656304 6.16745e-12 Final line search alpha, max atom move = 1 6.16745e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.573 | 11.573 | 11.573 | 0.0 | 90.19 Neigh | 0.33344 | 0.33344 | 0.33344 | 0.0 | 2.60 Comm | 0.20745 | 0.20745 | 0.20745 | 0.0 | 1.62 Output | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.00 Modify | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.02 Other | | 0.7152 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791120 -491.78019 -491.78019 -133.07792 935.9484 -733.02787 -602.15428 -491.78019 0 1791200 -491.78121 -491.78121 1.2211167 -16.117396 3.876002 15.904744 -491.78121 0 1791300 -491.78124 -491.78124 -0.15774955 1.718857 1.1241425 -3.3162482 -491.78124 0 1791400 -491.78124 -491.78124 1.6051696 1.4553637 0.54972738 2.8104178 -491.78124 0 1791500 -491.78124 -491.78124 -0.11592373 -0.3092476 -0.027551314 -0.010972266 -491.78124 0 1791600 -491.78124 -491.78124 -0.002348227 0.0005045002 -0.00076798349 -0.0067811979 -491.78124 0 1791700 -491.78124 -491.78124 -0.0036357563 -0.0034142554 -0.0021283835 -0.0053646301 -491.78124 0 1791800 -491.78124 -491.78124 -2.9542276e-05 -0.00039455282 0.00021113052 9.4795466e-05 -491.78124 0 1791900 -491.78124 -491.78124 -6.413094e-09 -6.5332192e-09 -5.8739542e-09 -6.8321085e-09 -491.78124 0 1791951 -491.78124 -491.78124 6.3066374e-09 5.8334206e-10 1.1419402e-08 6.9171678e-09 -491.78124 0 Loop time of 11.1386 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.780194646 -491.781236971 -491.781236971 Force two-norm initial, final = 1.0675 1.71203e-11 Force max component initial, final = 0.740717 9.03929e-12 Final line search alpha, max atom move = 1 9.03929e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.082 | 10.082 | 10.082 | 0.0 | 90.52 Neigh | 0.37872 | 0.37872 | 0.37872 | 0.0 | 3.40 Comm | 0.22647 | 0.22647 | 0.22647 | 0.0 | 2.03 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.02 Other | | 0.449 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791951 -491.83206 -491.83206 -105.24767 981.83568 -814.71323 -482.86546 -491.83206 0 1792000 -491.83284 -491.83284 -1.0398633 -3.8739921 0.87317305 -0.11877094 -491.83284 0 1792100 -491.83286 -491.83286 -2.6370642 -2.9987219 -4.1786742 -0.73379639 -491.83286 0 1792200 -491.83286 -491.83286 -0.55019768 0.62636782 -1.7860201 -0.49094075 -491.83286 0 1792300 -491.83286 -491.83286 -0.097429577 -0.28722463 0.22008059 -0.22514469 -491.83286 0 1792400 -491.83286 -491.83286 0.23951869 0.10607311 0.97476994 -0.36228699 -491.83286 0 1792500 -491.83286 -491.83286 -0.090400039 -0.075610587 0.074696834 -0.27028636 -491.83286 0 1792600 -491.83286 -491.83286 0.005325824 0.0068680356 -0.029949997 0.039059433 -491.83286 0 1792700 -491.83286 -491.83286 6.5404139e-05 5.796721e-05 0.00018310856 -4.4863358e-05 -491.83286 0 1792800 -491.83286 -491.83286 -4.4770803e-06 -4.5567175e-06 -5.3914202e-06 -3.4831032e-06 -491.83286 0 1792900 -491.83286 -491.83286 -2.7275097e-08 -4.3324726e-08 -3.1778592e-08 -6.7219711e-09 -491.83286 0 1792906 -491.83286 -491.83286 1.5639877e-08 -5.7206595e-08 3.5062209e-08 6.9064018e-08 -491.83286 0 Loop time of 12.6006 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 = -491.832059172 -491.832856376 -491.832856376 Force two-norm initial, final = 1.0876 7.68086e-11 Force max component initial, final = 0.776975 5.46577e-11 Final line search alpha, max atom move = 1 5.46577e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.517 | 11.517 | 11.517 | 0.0 | 91.40 Neigh | 0.1739 | 0.1739 | 0.1739 | 0.0 | 1.38 Comm | 0.28121 | 0.28121 | 0.28121 | 0.0 | 2.23 Output | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.00 Modify | 0.0019867 | 0.0019867 | 0.0019867 | 0.0 | 0.02 Other | | 0.6256 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9219 ave 9219 max 9219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792906 -491.85926 -491.85926 -48.936664 965.13698 -868.42218 -243.5248 -491.85926 0 1793000 -491.85969 -491.85969 0.44529569 -6.4409062 4.1205559 3.6562374 -491.85969 0 1793100 -491.85969 -491.85969 -1.8331139 0.6682513 -2.6734941 -3.4940987 -491.85969 0 1793200 -491.85969 -491.85969 -0.20491159 -0.5201667 -0.25678626 0.16221819 -491.85969 0 1793300 -491.85969 -491.85969 -0.098694598 -0.21314752 -0.14203367 0.059097399 -491.85969 0 1793400 -491.85969 -491.85969 -0.0032888563 -0.0066836177 -0.0052158792 0.002032928 -491.85969 0 1793500 -491.85969 -491.85969 -1.6409276e-05 2.2480747e-05 -1.7658044e-05 -5.4050532e-05 -491.85969 0 1793600 -491.85969 -491.85969 -2.6049866e-06 -5.4292462e-06 6.5649442e-06 -8.9506578e-06 -491.85969 0 1793700 -491.85969 -491.85969 -1.9952835e-08 -2.9032576e-08 -1.993732e-08 -1.0888608e-08 -491.85969 0 1793800 -491.85969 -491.85969 -1.7201251e-09 1.0550533e-09 -9.113829e-09 2.8984005e-09 -491.85969 0 1793825 -491.85969 -491.85969 9.89073e-10 9.9581249e-11 -7.0621354e-10 3.5738513e-09 -491.85969 0 Loop time of 11.9774 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 = -491.859260091 -491.859691655 -491.859691655 Force two-norm initial, final = 1.04774 5.59487e-12 Force max component initial, final = 0.763714 2.82811e-12 Final line search alpha, max atom move = 1 2.82811e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.004 | 11.004 | 11.004 | 0.0 | 91.87 Neigh | 0.13534 | 0.13534 | 0.13534 | 0.0 | 1.13 Comm | 0.24975 | 0.24975 | 0.24975 | 0.0 | 2.09 Output | 0.0086694 | 0.0086694 | 0.0086694 | 0.0 | 0.07 Modify | 0.0019264 | 0.0019264 | 0.0019264 | 0.0 | 0.02 Other | | 0.5778 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 1793825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793825 -491.85033 -491.85033 19.395264 870.21665 -900.24113 88.21027 -491.85033 0 1793900 -491.85063 -491.85063 -1.9516806 -2.5080516 0.87844986 -4.22544 -491.85063 0 1794000 -491.85063 -491.85063 -1.8608565 1.1969705 1.004693 -7.7842328 -491.85063 0 1794100 -491.85063 -491.85063 0.39864604 0.57789008 0.49815519 0.11989285 -491.85063 0 1794200 -491.85063 -491.85063 0.0029264169 -0.080611899 0.077326989 0.012064161 -491.85063 0 1794300 -491.85063 -491.85063 1.2156154e-05 -2.556914e-05 -3.0194653e-05 9.2232255e-05 -491.85063 0 1794318 -491.85063 -491.85063 1.9792846e-05 7.6126293e-05 4.9079886e-05 -6.582764e-05 -491.85063 0 Loop time of 6.46302 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 = -491.850330526 -491.850631309 -491.850631309 Force two-norm initial, final = 0.993961 8.93973e-08 Force max component initial, final = 0.712343 6.02162e-08 Final line search alpha, max atom move = 1 6.02162e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8946 | 5.8946 | 5.8946 | 0.0 | 91.21 Neigh | 0.079522 | 0.079522 | 0.079522 | 0.0 | 1.23 Comm | 0.13129 | 0.13129 | 0.13129 | 0.0 | 2.03 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0092757 | 0.0092757 | 0.0092757 | 0.0 | 0.14 Other | | 0.348 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794318 -491.79666 -491.79666 116.00973 709.71916 -882.10861 520.41864 -491.79666 0 1794400 -491.79748 -491.79748 4.8668923 14.141964 1.9921979 -1.5334851 -491.79748 0 1794500 -491.79749 -491.79749 -1.6934102 -3.7057718 -1.0649082 -0.30955054 -491.79749 0 1794600 -491.79749 -491.79749 -0.15647484 -0.13474053 -0.062437833 -0.27224617 -491.79749 0 1794700 -491.79749 -491.79749 0.0028933992 -0.0057103609 0.010060358 0.0043302009 -491.79749 0 1794800 -491.79749 -491.79749 6.7510395e-05 7.7134571e-05 5.8286986e-05 6.7109627e-05 -491.79749 0 1794900 -491.79749 -491.79749 -1.7887151e-08 1.7656479e-09 9.800145e-09 -6.5227245e-08 -491.79749 0 1794957 -491.79749 -491.79749 -1.2575445e-08 -1.2724616e-08 -1.028619e-08 -1.4715529e-08 -491.79749 0 Loop time of 8.49118 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 = -491.796656947 -491.797487784 -491.797487784 Force two-norm initial, final = 0.996624 9.33173e-11 Force max component initial, final = 0.698002 2.39007e-11 Final line search alpha, max atom move = 1 2.39007e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8344 | 7.8344 | 7.8344 | 0.0 | 92.26 Neigh | 0.21422 | 0.21422 | 0.21422 | 0.0 | 2.52 Comm | 0.11415 | 0.11415 | 0.11415 | 0.0 | 1.34 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.02 Other | | 0.3268 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794957 -491.69425 -491.69425 209.68499 486.81677 -839.72608 981.96429 -491.69425 0 1795000 -491.69646 -491.69646 -7.6277853 33.105004 -34.537115 -21.451246 -491.69646 0 1795100 -491.69656 -491.69656 2.3729273 -5.169566 4.77987 7.5084779 -491.69656 0 1795200 -491.69656 -491.69656 0.28495292 0.22050575 0.7458268 -0.11147378 -491.69656 0 1795300 -491.69656 -491.69656 0.017678337 0.34057555 0.15782365 -0.44536419 -491.69656 0 1795341 -491.69656 -491.69656 -1.7131305e-07 -4.26907e-05 -3.1646241e-06 4.5341385e-05 -491.69656 0 Loop time of 5.22753 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 = energy tolerance Energy initial, next-to-last, final = -491.694254694 -491.69655729 -491.69655729 Force two-norm initial, final = 1.12607 8.71237e-07 Force max component initial, final = 0.777065 2.27722e-07 Final line search alpha, max atom move = 1 2.27722e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6123 | 4.6123 | 4.6123 | 0.0 | 88.23 Neigh | 0.23256 | 0.23256 | 0.23256 | 0.0 | 4.45 Comm | 0.096456 | 0.096456 | 0.096456 | 0.0 | 1.85 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.02 Other | | 0.2851 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 1795341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795341 -491.54518 -491.54518 315.6874 243.41154 -758.36957 1462.0202 -491.54518 0 1795400 -491.54971 -491.54971 -10.409198 -17.983558 117.6661 -130.91013 -491.54971 0 1795500 -491.54984 -491.54984 -0.27616336 -0.47030258 0.38130262 -0.73949012 -491.54984 0 1795600 -491.54984 -491.54984 0.033786669 0.31671866 0.28038551 -0.49574416 -491.54984 0 1795700 -491.54984 -491.54984 0.11949485 0.10959047 0.15445688 0.094437205 -491.54984 0 1795800 -491.54984 -491.54984 8.3473603e-05 0.0015906351 -3.3998541e-05 -0.0013062158 -491.54984 0 1795900 -491.54984 -491.54984 3.5717917e-07 4.3007407e-06 -3.0453408e-06 -1.8386238e-07 -491.54984 0 1795984 -491.54984 -491.54984 7.8182965e-08 -1.2558458e-07 2.9010118e-07 7.0032292e-08 -491.54984 0 Loop time of 8.52194 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 = -491.545175468 -491.549843922 -491.549843922 Force two-norm initial, final = 1.37684 2.70811e-10 Force max component initial, final = 1.15708 2.29692e-10 Final line search alpha, max atom move = 1 2.29692e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7523 | 7.7523 | 7.7523 | 0.0 | 90.97 Neigh | 0.22122 | 0.22122 | 0.22122 | 0.0 | 2.60 Comm | 0.17538 | 0.17538 | 0.17538 | 0.0 | 2.06 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.02 Other | | 0.3714 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795984 -491.3572 -491.3572 400.14612 -18.658894 -658.22428 1877.3215 -491.3572 0 1796000 -491.36334 -491.36334 141.21021 208.95929 137.38219 77.289157 -491.36334 0 1796100 -491.36455 -491.36455 2.4450581 -16.510647 28.316633 -4.4708119 -491.36455 0 1796200 -491.36457 -491.36457 1.8458931 3.2002504 0.95234632 1.3850827 -491.36457 0 1796300 -491.36457 -491.36457 -0.056639401 -0.059897707 0.051903949 -0.16192445 -491.36457 0 1796400 -491.36457 -491.36457 -0.00062274454 -0.0035142934 0.0057390558 -0.004092996 -491.36457 0 1796456 -491.36457 -491.36457 -1.0035553e-06 3.285927e-06 -1.6546051e-06 -4.6419876e-06 -491.36457 0 Loop time of 6.5305 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 = -491.357202141 -491.364566554 -491.364566554 Force two-norm initial, final = 1.65531 8.08305e-09 Force max component initial, final = 1.48602 3.67356e-09 Final line search alpha, max atom move = 1 3.67356e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.832 | 5.832 | 5.832 | 0.0 | 89.30 Neigh | 0.34285 | 0.34285 | 0.34285 | 0.0 | 5.25 Comm | 0.093823 | 0.093823 | 0.093823 | 0.0 | 1.44 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.02 Other | | 0.2606 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9234 ave 9234 max 9234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796456 -491.14177 -491.14177 468.18415 -252.61269 -554.67091 2211.836 -491.14177 0 1796500 -491.1511 -491.1511 38.097692 39.036035 36.458445 38.798595 -491.1511 0 1796600 -491.15152 -491.15152 -22.764766 -35.892175 -35.08878 2.686656 -491.15152 0 1796700 -491.15154 -491.15154 -4.0645699 -7.1157674 -3.64443 -1.4335124 -491.15154 0 1796800 -491.15154 -491.15154 -0.14838438 -0.031539795 1.0950884 -1.5087018 -491.15154 0 1796900 -491.15154 -491.15154 0.06328357 0.0021029766 -0.01579867 0.2035464 -491.15154 0 1797000 -491.15154 -491.15154 -0.008390272 -0.042709022 -0.028182952 0.045721158 -491.15154 0 1797100 -491.15154 -491.15154 -0.012291661 -0.021260282 -0.016432529 0.00081782608 -491.15154 0 1797136 -491.15154 -491.15154 0.016917307 0.017125037 0.049289947 -0.015663063 -491.15154 0 Loop time of 9.35343 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.141774428 -491.151542451 -491.151542451 Force two-norm initial, final = 1.91088 4.89518e-05 Force max component initial, final = 1.75121 3.90399e-05 Final line search alpha, max atom move = 1 3.90399e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2051 | 8.2051 | 8.2051 | 0.0 | 87.72 Neigh | 0.54836 | 0.54836 | 0.54836 | 0.0 | 5.86 Comm | 0.18894 | 0.18894 | 0.18894 | 0.0 | 2.02 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.02 Other | | 0.4091 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797136 -490.91174 -490.91174 508.28697 -447.77318 -453.70148 2426.3356 -490.91174 0 1797200 -490.92264 -490.92264 -6.4815803 -37.807393 23.397988 -5.0353354 -490.92264 0 1797300 -490.92303 -490.92303 -1.771363 -0.26304717 -2.7678241 -2.2832177 -490.92303 0 1797400 -490.92303 -490.92303 0.18895433 -0.64049214 -0.029107297 1.2364624 -490.92303 0 1797500 -490.92303 -490.92303 0.036999351 -0.22130448 0.044318306 0.28798423 -490.92303 0 1797600 -490.92303 -490.92303 -0.0035937811 0.022575328 -0.029383735 -0.0039729362 -490.92303 0 1797700 -490.92303 -490.92303 -1.9478779e-05 -7.6762651e-05 -2.221676e-05 4.0543073e-05 -490.92303 0 1797800 -490.92303 -490.92303 -2.7220051e-06 8.1046803e-06 -1.9561181e-06 -1.4314577e-05 -490.92303 0 1797900 -490.92303 -490.92303 3.0700396e-08 -3.876445e-07 3.7410132e-07 1.0564438e-07 -490.92303 0 1797926 -490.92303 -490.92303 -3.0030484e-09 -1.4833374e-08 8.3553844e-09 -2.531156e-09 -490.92303 0 Loop time of 10.6372 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 = energy tolerance Energy initial, next-to-last, final = -490.911739192 -490.923032904 -490.923032904 Force two-norm initial, final = 2.08814 2.59461e-11 Force max component initial, final = 1.92157 1.17536e-11 Final line search alpha, max atom move = 1 1.17536e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.401 | 9.401 | 9.401 | 0.0 | 88.38 Neigh | 0.48538 | 0.48538 | 0.48538 | 0.0 | 4.56 Comm | 0.22135 | 0.22135 | 0.22135 | 0.0 | 2.08 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.02 Other | | 0.5273 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797926 -490.67918 -490.67918 517.96611 -586.0491 -365.86563 2505.8131 -490.67918 0 1798000 -490.69075 -490.69075 48.059007 60.064278 81.067136 3.0456082 -490.69075 0 1798100 -490.69087 -490.69087 -7.1457215 -7.7343565 -20.716699 7.0138911 -490.69087 0 1798200 -490.69087 -490.69087 1.0391184 1.5850887 0.97280827 0.55945817 -490.69087 0 1798300 -490.69087 -490.69087 -0.35851513 -0.17101367 0.34783523 -1.2523669 -490.69087 0 1798400 -490.69087 -490.69087 -0.53700943 0.035168656 -0.51985131 -1.1263456 -490.69087 0 1798500 -490.69087 -490.69087 -0.013770696 0.054062855 -0.05821839 -0.037156553 -490.69087 0 1798600 -490.69087 -490.69087 -0.00038854502 0.00053405686 -0.002023443 0.00032375114 -490.69087 0 1798700 -490.69087 -490.69087 -4.7291216e-08 5.2418315e-06 -4.641454e-06 -7.4225117e-07 -490.69087 0 1798800 -490.69087 -490.69087 1.54509e-09 -9.2657745e-09 1.6602982e-08 -2.7019376e-09 -490.69087 0 1798875 -490.69087 -490.69087 -6.0033397e-09 5.9641241e-09 -1.0625178e-08 -1.3348966e-08 -490.69087 0 Loop time of 12.8038 on 1 procs for 949 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.679181123 -490.69087355 -490.69087355 Force two-norm initial, final = 2.16175 1.605e-11 Force max component initial, final = 1.98514 1.05728e-11 Final line search alpha, max atom move = 1 1.05728e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.383 | 11.383 | 11.383 | 0.0 | 88.90 Neigh | 0.52435 | 0.52435 | 0.52435 | 0.0 | 4.10 Comm | 0.23231 | 0.23231 | 0.23231 | 0.0 | 1.81 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.0019896 | 0.0019896 | 0.0019896 | 0.0 | 0.02 Other | | 0.6617 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798875 -490.45431 -490.45431 505.61829 -669.08052 -289.48019 2475.4156 -490.45431 0 1798900 -490.46443 -490.46443 4.1206283 35.460837 -69.257397 46.158445 -490.46443 0 1799000 -490.46536 -490.46536 -0.29189226 -6.4106471 24.793913 -19.258942 -490.46536 0 1799100 -490.46537 -490.46537 3.3396035 6.8958203 3.8344324 -0.71144241 -490.46537 0 1799200 -490.46537 -490.46537 0.58455888 3.6615505 -0.95371347 -0.9541604 -490.46537 0 1799300 -490.46538 -490.46538 -0.58492319 -0.7301055 -0.28393514 -0.74072893 -490.46538 0 1799400 -490.46538 -490.46538 -0.0021508335 -0.0095708947 0.004817188 -0.0016987938 -490.46538 0 1799500 -490.46538 -490.46538 -2.3485356e-05 -0.00030483962 -0.00010986559 0.00034424914 -490.46538 0 1799600 -490.46538 -490.46538 -2.4180554e-05 -1.423393e-05 -3.7327154e-05 -2.098058e-05 -490.46538 0 1799700 -490.46538 -490.46538 -2.0941263e-08 -1.3099194e-07 -4.7765798e-08 1.1593395e-07 -490.46538 0 1799738 -490.46538 -490.46538 2.6194097e-08 1.4458586e-08 4.5010202e-08 1.9113502e-08 -490.46538 0 Loop time of 11.663 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.454306681 -490.465375222 -490.465375222 Force two-norm initial, final = 2.14358 4.11621e-11 Force max component initial, final = 1.96171 3.56801e-11 Final line search alpha, max atom move = 1 3.56801e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.362 | 10.362 | 10.362 | 0.0 | 88.85 Neigh | 0.50726 | 0.50726 | 0.50726 | 0.0 | 4.35 Comm | 0.25169 | 0.25169 | 0.25169 | 0.0 | 2.16 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.00 Modify | 0.0017827 | 0.0017827 | 0.0017827 | 0.0 | 0.02 Other | | 0.5395 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799738 -490.24508 -490.24508 476.46247 -691.44891 -224.89745 2345.7338 -490.24508 0 1799800 -490.25454 -490.25454 -70.188594 -80.42285 -135.85203 5.7090976 -490.25454 0 1799900 -490.25477 -490.25477 0.83625027 0.35741487 1.3035343 0.84780168 -490.25477 0 1800000 -490.25478 -490.25478 1.0216372 1.0699536 0.87667069 1.1182874 -490.25478 0 1800100 -490.25478 -490.25478 0.01114033 0.041435473 0.02814078 -0.036155262 -490.25478 0 1800200 -490.25478 -490.25478 -0.00036324778 -0.00035952653 -0.00044247658 -0.00028774022 -490.25478 0 1800300 -490.25478 -490.25478 -1.1485064e-05 3.7689741e-06 -5.300152e-06 -3.2924015e-05 -490.25478 0 1800400 -490.25478 -490.25478 -1.5033501e-08 -3.7395409e-08 -2.5401785e-08 1.7696691e-08 -490.25478 0 1800500 -490.25478 -490.25478 2.6553204e-08 5.3659763e-08 2.9982693e-08 -3.9828433e-09 -490.25478 0 1800599 -490.25478 -490.25478 4.9362865e-09 1.2532262e-08 9.6664412e-10 1.309953e-09 -490.25478 0 Loop time of 11.4971 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.245081179 -490.254776298 -490.254776298 Force two-norm initial, final = 2.03785 1.02732e-11 Force max component initial, final = 1.85956 9.94034e-12 Final line search alpha, max atom move = 1 9.94034e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 90.62 Neigh | 0.32495 | 0.32495 | 0.32495 | 0.0 | 2.83 Comm | 0.16576 | 0.16576 | 0.16576 | 0.0 | 1.44 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 0.02 Other | | 0.585 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71098 ave 71098 max 71098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71098 Ave neighs/atom = 612.914 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800599 -490.05754 -490.05754 430.43723 -671.64262 -170.29927 2133.2536 -490.05754 0 1800600 -490.0582 -490.0582 -303.63889 -338.34359 -194.51521 -378.05786 -490.0582 0 1800700 -490.06539 -490.06539 -0.26175248 62.263539 -54.972286 -8.0765103 -490.06539 0 1800800 -490.0654 -490.0654 -1.0526617 -1.7863256 -1.87515 0.50349054 -490.0654 0 1800900 -490.0654 -490.0654 -0.42068937 -0.087340837 -1.0715239 -0.10320338 -490.0654 0 1801000 -490.0654 -490.0654 0.088599494 0.72119902 -0.11231849 -0.34308204 -490.0654 0 1801100 -490.0654 -490.0654 -0.069757967 -0.015863232 -0.061142961 -0.13226771 -490.0654 0 1801161 -490.0654 -490.0654 -0.0195779 -0.020467277 0.061268699 -0.099535123 -490.0654 0 Loop time of 7.55397 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.057542613 -490.065403787 -490.065403787 Force two-norm initial, final = 1.85951 0.000128074 Force max component initial, final = 1.69167 7.89206e-05 Final line search alpha, max atom move = 1 7.89206e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7937 | 6.7937 | 6.7937 | 0.0 | 89.94 Neigh | 0.28827 | 0.28827 | 0.28827 | 0.0 | 3.82 Comm | 0.17671 | 0.17671 | 0.17671 | 0.0 | 2.34 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.02 Other | | 0.2937 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801161 -489.89593 -489.89593 374.69444 -610.44824 -126.06604 1860.5976 -489.89593 0 1801200 -489.90155 -489.90155 -82.980281 -30.514746 -27.529633 -190.89646 -489.90155 0 1801300 -489.90183 -489.90183 1.5033094 1.5380601 0.86335998 2.1085083 -489.90183 0 1801400 -489.90183 -489.90183 0.024805906 0.15144316 -0.1798727 0.10284727 -489.90183 0 1801500 -489.90183 -489.90183 -0.0010762999 0.0015240057 0.0026206659 -0.0073735715 -489.90183 0 1801600 -489.90183 -489.90183 -0.00010349323 -0.00010565856 -0.00010937714 -9.544398e-05 -489.90183 0 1801642 -489.90183 -489.90183 2.5277681e-06 -1.0924996e-07 -3.2990908e-07 8.0224635e-06 -489.90183 0 Loop time of 6.50243 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 = energy tolerance Energy initial, next-to-last, final = -489.895932481 -489.901834414 -489.901834414 Force two-norm initial, final = 1.6255 9.90253e-09 Force max component initial, final = 1.4759 6.36306e-09 Final line search alpha, max atom move = 1 6.36306e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8217 | 5.8217 | 5.8217 | 0.0 | 89.53 Neigh | 0.25625 | 0.25625 | 0.25625 | 0.0 | 3.94 Comm | 0.13138 | 0.13138 | 0.13138 | 0.0 | 2.02 Output | 0.012487 | 0.012487 | 0.012487 | 0.0 | 0.19 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.01 Other | | 0.2796 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71022 ave 71022 max 71022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71022 Ave neighs/atom = 612.259 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801642 -489.76321 -489.76321 306.89317 -522.39907 -94.105788 1537.1844 -489.76321 0 1801700 -489.76713 -489.76713 -13.950042 -38.069197 4.7577478 -8.5386761 -489.76713 0 1801800 -489.76721 -489.76721 1.6102125 1.5520948 -5.584225 8.8627676 -489.76721 0 1801900 -489.76721 -489.76721 1.0842768 -0.91448996 2.7940643 1.373256 -489.76721 0 1802000 -489.76721 -489.76721 0.098954341 0.39655683 0.78795005 -0.88764385 -489.76721 0 1802100 -489.76721 -489.76721 0.0045806096 0.026877575 -0.042547555 0.029411808 -489.76721 0 1802200 -489.76721 -489.76721 0.00049927342 0.00020598286 0.000567619 0.0007242184 -489.76721 0 1802300 -489.76721 -489.76721 4.0772659e-06 1.0780073e-05 1.5135369e-05 -1.3683645e-05 -489.76721 0 1802400 -489.76721 -489.76721 -1.521025e-07 2.8803166e-07 2.1305234e-08 -7.6564439e-07 -489.76721 0 1802413 -489.76721 -489.76721 -6.4875295e-09 4.6844544e-08 -1.7001404e-08 -4.9305729e-08 -489.76721 0 Loop time of 10.3289 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.763211954 -489.767211083 -489.767211083 Force two-norm initial, final = 1.34656 1.27533e-10 Force max component initial, final = 1.21969 3.91188e-11 Final line search alpha, max atom move = 1 3.91188e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2128 | 9.2128 | 9.2128 | 0.0 | 89.19 Neigh | 0.33669 | 0.33669 | 0.33669 | 0.0 | 3.26 Comm | 0.28295 | 0.28295 | 0.28295 | 0.0 | 2.74 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.02 Other | | 0.4944 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71030 ave 71030 max 71030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71030 Ave neighs/atom = 612.328 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802413 -489.66133 -489.66133 241.17465 -406.17135 -62.251301 1191.9466 -489.66133 0 1802500 -489.66368 -489.66368 -9.802403 -34.538859 1.1853429 3.9463068 -489.66368 0 1802600 -489.66371 -489.66371 -8.6849956 -5.4641614 -6.5448636 -14.045962 -489.66371 0 1802700 -489.66371 -489.66371 -0.58286805 -2.3595893 1.3834042 -0.7724191 -489.66371 0 1802800 -489.66371 -489.66371 0.26610096 -1.2852879 0.98363577 1.0999551 -489.66371 0 1802900 -489.66371 -489.66371 0.064379653 0.042067939 0.11847968 0.032591342 -489.66371 0 1803000 -489.66371 -489.66371 0.003579864 0.0044568831 0.0052073807 0.0010753281 -489.66371 0 1803100 -489.66371 -489.66371 0.00057756247 0.0003571766 -0.00072235579 0.0020978666 -489.66371 0 1803200 -489.66371 -489.66371 -1.6685415e-07 -7.2834314e-07 3.6502783e-07 -1.3724713e-07 -489.66371 0 1803211 -489.66371 -489.66371 7.0491002e-09 2.5123353e-07 -1.9689435e-07 -3.3191875e-08 -489.66371 0 Loop time of 10.5834 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 = -489.661329424 -489.663707448 -489.663707448 Force two-norm initial, final = 1.04338 3.81674e-10 Force max component initial, final = 0.945975 1.99445e-10 Final line search alpha, max atom move = 1 1.99445e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6542 | 9.6542 | 9.6542 | 0.0 | 91.22 Neigh | 0.26101 | 0.26101 | 0.26101 | 0.0 | 2.47 Comm | 0.21351 | 0.21351 | 0.21351 | 0.0 | 2.02 Output | 0.0086112 | 0.0086112 | 0.0086112 | 0.0 | 0.08 Modify | 0.013941 | 0.013941 | 0.013941 | 0.0 | 0.13 Other | | 0.4321 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70938 ave 70938 max 70938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70938 Ave neighs/atom = 611.534 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803211 -489.59153 -489.59153 168.25877 -280.12685 -38.944445 823.84762 -489.59153 0 1803300 -489.59265 -489.59265 6.4149427 -3.3526928 3.0675834 19.529937 -489.59265 0 1803400 -489.59266 -489.59266 4.4742024 5.0354258 4.334305 4.0528763 -489.59266 0 1803500 -489.59266 -489.59266 1.3465894 1.5955584 2.6983901 -0.25418033 -489.59266 0 1803600 -489.59266 -489.59266 0.15449367 0.21704434 0.43166731 -0.18523063 -489.59266 0 1803700 -489.59266 -489.59266 -0.014181956 -0.004948283 -0.017492533 -0.020105053 -489.59266 0 1803800 -489.59266 -489.59266 -8.4815391e-06 -8.38146e-05 -1.7223656e-05 7.5593638e-05 -489.59266 0 1803900 -489.59266 -489.59266 -3.8337056e-07 -1.0849029e-06 -4.1583765e-07 3.5062883e-07 -489.59266 0 1804000 -489.59266 -489.59266 -3.2668604e-08 1.0126919e-07 -1.5757136e-07 -4.1703634e-08 -489.59266 0 1804020 -489.59266 -489.59266 -8.6609706e-08 -9.5028016e-08 -4.0992782e-08 -1.2380832e-07 -489.59266 0 Loop time of 10.5743 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.591526458 -489.592662476 -489.592662476 Force two-norm initial, final = 0.720594 1.28409e-10 Force max component initial, final = 0.653955 9.82732e-11 Final line search alpha, max atom move = 1 9.82732e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6006 | 9.6006 | 9.6006 | 0.0 | 90.79 Neigh | 0.21083 | 0.21083 | 0.21083 | 0.0 | 1.99 Comm | 0.25297 | 0.25297 | 0.25297 | 0.0 | 2.39 Output | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.00 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.02 Other | | 0.5077 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 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 : 1804020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804020 -489.55458 -489.55458 86.55121 -150.44607 -22.169762 432.26946 -489.55458 0 1804100 -489.55491 -489.55491 2.016021 -0.51191503 3.2310582 3.3289198 -489.55491 0 1804200 -489.55491 -489.55491 -0.24306665 0.10824487 -0.5510324 -0.28641243 -489.55491 0 1804300 -489.55491 -489.55491 -0.033844319 -0.41147053 -0.31866117 0.62859875 -489.55491 0 1804400 -489.55491 -489.55491 0.061398748 0.054692072 0.097218301 0.032285869 -489.55491 0 1804500 -489.55491 -489.55491 -0.0070925297 0.023183378 -0.039989164 -0.0044718029 -489.55491 0 1804600 -489.55491 -489.55491 -0.026798003 -0.025970522 -0.0055984548 -0.048825031 -489.55491 0 1804700 -489.55491 -489.55491 -0.0028062214 -0.002426925 -0.0051426748 -0.00084906435 -489.55491 0 1804800 -489.55491 -489.55491 2.0432237e-05 0.00025296398 -0.00034481082 0.00015314355 -489.55491 0 1804825 -489.55491 -489.55491 -1.4211697e-07 -1.4711164e-07 -8.7591424e-07 5.9667497e-07 -489.55491 0 Loop time of 10.5215 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.554579076 -489.55491048 -489.55491048 Force two-norm initial, final = 0.379925 1.69324e-09 Force max component initial, final = 0.343171 6.95408e-10 Final line search alpha, max atom move = 1 6.95408e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5769 | 9.5769 | 9.5769 | 0.0 | 91.02 Neigh | 0.18784 | 0.18784 | 0.18784 | 0.0 | 1.79 Comm | 0.27745 | 0.27745 | 0.27745 | 0.0 | 2.64 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.02 Other | | 0.4772 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70954 ave 70954 max 70954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70954 Ave neighs/atom = 611.672 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 : 1804825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804825 -489.55084 -489.55084 4.3847579 -18.331495 -8.7382871 40.224056 -489.55084 0 1804900 -489.55086 -489.55086 0.42344502 2.1518063 -0.56269014 -0.31878109 -489.55086 0 1805000 -489.55086 -489.55086 -0.84238865 -1.4341866 -1.480883 0.38790367 -489.55086 0 1805100 -489.55086 -489.55086 -0.0011131531 0.0014184518 -0.012041398 0.0072834865 -489.55086 0 1805200 -489.55086 -489.55086 -0.00017694808 -0.00022796393 -0.0002460581 -5.6822217e-05 -489.55086 0 1805300 -489.55086 -489.55086 -5.1917161e-09 -8.1326963e-08 4.0185348e-08 2.5566467e-08 -489.55086 0 1805396 -489.55086 -489.55086 -4.6968742e-09 -3.518312e-09 -9.1575236e-09 -1.4147872e-09 -489.55086 0 Loop time of 7.40375 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.55083679 -489.550861649 -489.550861649 Force two-norm initial, final = 0.0461035 8.93642e-12 Force max component initial, final = 0.0319353 7.27052e-12 Final line search alpha, max atom move = 1 7.27052e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7801 | 6.7801 | 6.7801 | 0.0 | 91.58 Neigh | 0.039296 | 0.039296 | 0.039296 | 0.0 | 0.53 Comm | 0.10635 | 0.10635 | 0.10635 | 0.0 | 1.44 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.02 Other | | 0.4764 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805396 -489.58036 -489.58036 -65.794853 123.45397 9.750783 -330.58931 -489.58036 0 1805400 -489.58049 -489.58049 156.45828 180.81706 194.03197 94.525808 -489.58049 0 1805500 -489.58056 -489.58056 2.8618706 -2.5010441 -2.6620939 13.74875 -489.58056 0 1805600 -489.58057 -489.58057 -1.6790739 -0.36713385 -1.0569589 -3.613129 -489.58057 0 1805700 -489.58057 -489.58057 -0.30953237 0.53852888 -0.69032388 -0.77680211 -489.58057 0 1805800 -489.58057 -489.58057 -0.012969812 -0.024087558 0.044805481 -0.059627358 -489.58057 0 1805900 -489.58057 -489.58057 0.0028543057 -0.011366382 0.0063165409 0.013612758 -489.58057 0 1806000 -489.58057 -489.58057 -0.0033008884 -0.0041388803 -0.008499093 0.0027353082 -489.58057 0 1806100 -489.58057 -489.58057 0.00064954124 0.00080795858 -0.00058286043 0.0017235256 -489.58057 0 1806200 -489.58057 -489.58057 1.2498908e-06 3.911266e-07 2.1131334e-06 1.2454123e-06 -489.58057 0 1806278 -489.58057 -489.58057 3.6383328e-08 2.0615784e-08 -1.9859772e-07 2.8713192e-07 -489.58057 0 Loop time of 11.5262 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.580358606 -489.580567561 -489.580567561 Force two-norm initial, final = 0.293242 2.85014e-10 Force max component initial, final = 0.262468 2.27969e-10 Final line search alpha, max atom move = 1 2.27969e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 91.70 Neigh | 0.16537 | 0.16537 | 0.16537 | 0.0 | 1.43 Comm | 0.21967 | 0.21967 | 0.21967 | 0.0 | 1.91 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 0.02 Other | | 0.5692 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70958 ave 70958 max 70958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70958 Ave neighs/atom = 611.707 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806278 -489.6428 -489.6428 -144.53446 248.23327 32.436615 -714.27327 -489.6428 0 1806300 -489.64354 -489.64354 -24.211739 31.880807 -72.631172 -31.884853 -489.64354 0 1806400 -489.64368 -489.64368 0.71445638 -5.2236971 1.3598542 6.007212 -489.64368 0 1806500 -489.64368 -489.64368 1.0035005 1.9527115 -0.1788946 1.2366845 -489.64368 0 1806600 -489.64368 -489.64368 -0.20756437 1.2863559 0.078838076 -1.9878871 -489.64368 0 1806700 -489.64368 -489.64368 -0.0035320002 -0.0047413392 -0.0071185071 0.0012638457 -489.64368 0 1806733 -489.64368 -489.64368 0.00063244642 0.0039389093 -0.00048031875 -0.0015612513 -489.64368 0 Loop time of 6.12453 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.642800748 -489.643681424 -489.643681424 Force two-norm initial, final = 0.625981 3.80917e-06 Force max component initial, final = 0.567061 3.12655e-06 Final line search alpha, max atom move = 1 3.12655e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4316 | 5.4316 | 5.4316 | 0.0 | 88.69 Neigh | 0.30196 | 0.30196 | 0.30196 | 0.0 | 4.93 Comm | 0.11706 | 0.11706 | 0.11706 | 0.0 | 1.91 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.02 Other | | 0.2726 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70942 ave 70942 max 70942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70942 Ave neighs/atom = 611.569 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806733 -489.73754 -489.73754 -213.44992 368.84127 52.429388 -1061.6204 -489.73754 0 1806800 -489.73943 -489.73943 -10.971344 -21.68921 37.693832 -48.918655 -489.73943 0 1806900 -489.73952 -489.73952 12.266397 12.551952 20.524188 3.7230508 -489.73952 0 1807000 -489.73952 -489.73952 0.17010259 0.016077114 0.63098857 -0.13675791 -489.73952 0 1807100 -489.73952 -489.73952 0.0045477818 0.029095936 -0.022663059 0.007210468 -489.73952 0 1807200 -489.73952 -489.73952 -8.0171574e-05 -0.00096012914 -0.0027682247 0.0034878392 -489.73952 0 1807300 -489.73952 -489.73952 -1.3097226e-05 -1.3717899e-05 -1.2825178e-05 -1.2748601e-05 -489.73952 0 1807400 -489.73952 -489.73952 -2.8038676e-08 -9.0837983e-08 2.7697945e-08 -2.0975989e-08 -489.73952 0 1807408 -489.73952 -489.73952 -5.3008218e-08 -2.2550411e-09 -2.8706767e-08 -1.2806285e-07 -489.73952 0 Loop time of 9.10174 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.737538525 -489.739520714 -489.739520714 Force two-norm initial, final = 0.930876 1.04522e-10 Force max component initial, final = 0.842724 1.01663e-10 Final line search alpha, max atom move = 1 1.01663e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0508 | 8.0508 | 8.0508 | 0.0 | 88.45 Neigh | 0.37523 | 0.37523 | 0.37523 | 0.0 | 4.12 Comm | 0.16411 | 0.16411 | 0.16411 | 0.0 | 1.80 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0014536 | 0.0014536 | 0.0014536 | 0.0 | 0.02 Other | | 0.5097 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70978 ave 70978 max 70978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70978 Ave neighs/atom = 611.879 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807408 -489.86339 -489.86339 -282.71803 469.62593 76.350119 -1394.1301 -489.86339 0 1807500 -489.86679 -489.86679 -24.063091 26.750238 -66.537539 -32.401973 -489.86679 0 1807600 -489.86684 -489.86684 -3.790618 -4.3484714 -4.7423697 -2.2810129 -489.86684 0 1807700 -489.86684 -489.86684 -4.7802586 -6.0800213 -1.5097843 -6.7509702 -489.86684 0 1807800 -489.86685 -489.86685 -6.7150662 -4.1359371 -7.1572348 -8.8520267 -489.86685 0 1807900 -489.86685 -489.86685 -0.08637947 0.057053501 -0.11469427 -0.20149764 -489.86685 0 1808000 -489.86685 -489.86685 0.0013791004 0.0017869031 0.0032522917 -0.00090189341 -489.86685 0 1808008 -489.86685 -489.86685 -0.0027488825 -0.010947886 -0.0072554751 0.0099567133 -489.86685 0 Loop time of 8.1636 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 = -489.863386078 -489.866845497 -489.866845497 Force two-norm initial, final = 1.21897 1.33417e-05 Force max component initial, final = 1.10649 8.68605e-06 Final line search alpha, max atom move = 1 8.68605e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.174 | 7.174 | 7.174 | 0.0 | 87.88 Neigh | 0.44512 | 0.44512 | 0.44512 | 0.0 | 5.45 Comm | 0.1649 | 0.1649 | 0.1649 | 0.0 | 2.02 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.02 Other | | 0.3781 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71010 ave 71010 max 71010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71010 Ave neighs/atom = 612.155 Neighbor list builds = 98 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 : 1808008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808008 -490.01854 -490.01854 -338.69854 556.2573 110.19194 -1682.5448 -490.01854 0 1808100 -490.02366 -490.02366 -61.475666 -67.209663 22.136716 -139.35405 -490.02366 0 1808200 -490.02373 -490.02373 3.1181568 6.5996348 -3.7643573 6.5191929 -490.02373 0 1808300 -490.02373 -490.02373 -0.91699969 0.92725283 -2.1200945 -1.5581573 -490.02373 0 1808400 -490.02373 -490.02373 2.6460097 3.4858808 1.6580651 2.7940831 -490.02373 0 1808500 -490.02373 -490.02373 0.21019207 0.09745414 -0.076423038 0.60954511 -490.02373 0 1808556 -490.02373 -490.02373 -0.0079334236 0.010632265 -0.010915247 -0.023517289 -490.02373 0 Loop time of 7.50962 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.018542579 -490.023731648 -490.023731648 Force two-norm initial, final = 1.47026 3.51472e-05 Force max component initial, final = 1.3351 1.86629e-05 Final line search alpha, max atom move = 1 1.86629e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5914 | 6.5914 | 6.5914 | 0.0 | 87.77 Neigh | 0.45944 | 0.45944 | 0.45944 | 0.0 | 6.12 Comm | 0.15962 | 0.15962 | 0.15962 | 0.0 | 2.13 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.02 Other | | 0.2977 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71050 ave 71050 max 71050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71050 Ave neighs/atom = 612.5 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808556 -490.20027 -490.20027 -396.17354 607.86448 145.5474 -1941.9325 -490.20027 0 1808600 -490.20674 -490.20674 66.0877 -66.208923 61.616865 202.85516 -490.20674 0 1808700 -490.20729 -490.20729 -41.659334 8.728379 -63.312982 -70.393397 -490.20729 0 1808800 -490.20732 -490.20732 -0.080774557 -4.3184184 4.2121156 -0.13602083 -490.20732 0 1808900 -490.20732 -490.20732 2.7952808 2.0552418 1.6241747 4.7064258 -490.20732 0 1809000 -490.20732 -490.20732 0.28955968 0.62661414 0.42053905 -0.17847416 -490.20732 0 1809100 -490.20732 -490.20732 0.31965988 0.47003901 0.46442845 0.024512197 -490.20732 0 1809200 -490.20732 -490.20732 0.11492415 0.059863891 0.11826433 0.16664423 -490.20732 0 1809300 -490.20732 -490.20732 -0.0010305514 -0.00088720858 0.0036553254 -0.0058597709 -490.20732 0 1809306 -490.20732 -490.20732 -0.0021787699 -0.0003421257 -0.005910271 -0.00028391304 -490.20732 0 Loop time of 10.2544 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 = -490.200273069 -490.207317572 -490.207317572 Force two-norm initial, final = 1.69009 7.44474e-06 Force max component initial, final = 1.54052 4.68748e-06 Final line search alpha, max atom move = 1 4.68748e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9847 | 8.9847 | 8.9847 | 0.0 | 87.62 Neigh | 0.54731 | 0.54731 | 0.54731 | 0.0 | 5.34 Comm | 0.23694 | 0.23694 | 0.23694 | 0.0 | 2.31 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.01 Other | | 0.4835 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71066 ave 71066 max 71066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71066 Ave neighs/atom = 612.638 Neighbor list builds = 132 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809306 -490.40466 -490.40466 -438.68038 632.06762 191.97137 -2140.0801 -490.40466 0 1809400 -490.41327 -490.41327 38.956402 70.838749 -18.334953 64.365412 -490.41327 0 1809500 -490.41344 -490.41344 7.6945355 20.08646 12.787372 -9.7902253 -490.41344 0 1809600 -490.41344 -490.41344 0.41932578 2.6717595 -0.7552625 -0.65851969 -490.41344 0 1809700 -490.41344 -490.41344 -1.7235679 -5.003828 0.3206977 -0.48757344 -490.41344 0 1809799 -490.41344 -490.41344 0.025347605 0.013658937 0.034979481 0.027404397 -490.41344 0 Loop time of 6.77264 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 = -490.404661362 -490.413439772 -490.413439772 Force two-norm initial, final = 1.85694 4.17159e-05 Force max component initial, final = 1.6972 2.77333e-05 Final line search alpha, max atom move = 1 2.77333e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8892 | 5.8892 | 5.8892 | 0.0 | 86.96 Neigh | 0.42258 | 0.42258 | 0.42258 | 0.0 | 6.24 Comm | 0.1496 | 0.1496 | 0.1496 | 0.0 | 2.21 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.02 Other | | 0.31 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 103 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809799 -490.6261 -490.6261 -465.57588 618.88127 249.96039 -2265.5693 -490.6261 0 1809800 -490.62683 -490.62683 309.86213 368.84444 241.81593 318.926 -490.62683 0 1809900 -490.63621 -490.63621 -83.317335 -68.187034 -150.52606 -31.238911 -490.63621 0 1810000 -490.63624 -490.63624 -1.0745396 1.8166935 -0.17191864 -4.8683937 -490.63624 0 1810100 -490.63625 -490.63625 0.12494726 -0.0048239118 2.5554202 -2.1757545 -490.63625 0 1810200 -490.63625 -490.63625 -0.082317171 0.070724607 -0.092049301 -0.22562682 -490.63625 0 1810300 -490.63625 -490.63625 -0.00070374462 -0.00014740785 -0.00090461453 -0.0010592115 -490.63625 0 1810400 -490.63625 -490.63625 -0.001320204 -0.0013719845 -0.0010490966 -0.0015395309 -490.63625 0 1810500 -490.63625 -490.63625 -8.9882369e-06 -9.4301317e-06 -2.3608154e-05 6.0735746e-06 -490.63625 0 1810600 -490.63625 -490.63625 -7.2572659e-09 1.2801703e-08 -3.0890436e-08 -3.6830647e-09 -490.63625 0 1810620 -490.63625 -490.63625 2.0679631e-09 9.207155e-08 -3.5574513e-08 -5.0293148e-08 -490.63625 0 Loop time of 11.2151 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.626096076 -490.63624783 -490.63624783 Force two-norm initial, final = 1.96017 9.21214e-11 Force max component initial, final = 1.79614 7.29522e-11 Final line search alpha, max atom move = 1 7.29522e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7892 | 9.7892 | 9.7892 | 0.0 | 87.29 Neigh | 0.62921 | 0.62921 | 0.62921 | 0.0 | 5.61 Comm | 0.22497 | 0.22497 | 0.22497 | 0.0 | 2.01 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.02 Other | | 0.5695 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9237 ave 9237 max 9237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71166 ave 71166 max 71166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71166 Ave neighs/atom = 613.5 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810620 -490.85704 -490.85704 -476.53265 564.95033 318.10345 -2312.6517 -490.85704 0 1810700 -490.86784 -490.86784 18.582118 -84.53794 27.934499 112.3498 -490.86784 0 1810800 -490.86795 -490.86795 4.2759904 7.8779386 7.8143789 -2.8643462 -490.86795 0 1810900 -490.86795 -490.86795 1.7418162 -2.0525007 4.1434515 3.1344976 -490.86795 0 1811000 -490.86795 -490.86795 0.29114679 0.3957936 0.20639595 0.27125082 -490.86795 0 1811100 -490.86795 -490.86795 4.1749897e-05 -0.00300028 0.00044063931 0.0026848904 -490.86795 0 1811200 -490.86795 -490.86795 5.211324e-06 -0.00017423515 -0.00018777836 0.00037764747 -490.86795 0 1811300 -490.86795 -490.86795 -3.5349645e-06 -1.9808081e-06 -6.1231411e-06 -2.5009442e-06 -490.86795 0 1811400 -490.86795 -490.86795 6.5686097e-08 9.0088068e-08 4.2138157e-08 6.4832066e-08 -490.86795 0 1811476 -490.86795 -490.86795 -5.2745246e-09 3.1148054e-08 -2.4601514e-10 -4.6725613e-08 -490.86795 0 Loop time of 11.4065 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -490.857043936 -490.867948139 -490.867948139 Force two-norm initial, final = 1.9952 4.52695e-11 Force max component initial, final = 1.83285 3.70397e-11 Final line search alpha, max atom move = 1 3.70397e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.357 | 10.357 | 10.357 | 0.0 | 90.80 Neigh | 0.31116 | 0.31116 | 0.31116 | 0.0 | 2.73 Comm | 0.2588 | 0.2588 | 0.2588 | 0.0 | 2.27 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 0.02 Other | | 0.4767 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811476 -491.08788 -491.08788 -470.46462 452.71136 399.44649 -2263.5517 -491.08788 0 1811500 -491.09738 -491.09738 -46.722246 -114.05832 -70.518639 44.410218 -491.09738 0 1811600 -491.09863 -491.09863 6.7923757 22.415501 9.6275106 -11.665885 -491.09863 0 1811700 -491.09865 -491.09865 3.8739473 5.5497337 2.859057 3.2130511 -491.09865 0 1811800 -491.09865 -491.09865 1.1411181 0.38780408 1.1273083 1.9082421 -491.09865 0 1811900 -491.09865 -491.09865 -0.068416893 0.010361281 -0.097172148 -0.11843981 -491.09865 0 1812000 -491.09865 -491.09865 1.643926e-05 -0.001441627 0.00091317267 0.00057777207 -491.09865 0 1812032 -491.09865 -491.09865 -0.00029164395 -0.0018468507 -0.0024979644 0.0034698832 -491.09865 0 Loop time of 7.58879 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 = -491.087882741 -491.098645759 -491.098645759 Force two-norm initial, final = 1.94804 3.72293e-06 Force max component initial, final = 1.79333 2.74974e-06 Final line search alpha, max atom move = 1 2.74974e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6546 | 6.6546 | 6.6546 | 0.0 | 87.69 Neigh | 0.41692 | 0.41692 | 0.41692 | 0.0 | 5.49 Comm | 0.15166 | 0.15166 | 0.15166 | 0.0 | 2.00 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.013343 | 0.013343 | 0.013343 | 0.0 | 0.18 Other | | 0.3519 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812032 -491.30714 -491.30714 -443.44123 282.51111 492.63133 -2105.4661 -491.30714 0 1812100 -491.31656 -491.31656 -14.796429 -35.471451 -26.203822 17.285988 -491.31656 0 1812200 -491.31675 -491.31675 0.61611207 -1.0505338 2.3982083 0.50066174 -491.31675 0 1812300 -491.31676 -491.31676 1.0237819 6.0296269 -0.26911758 -2.6891637 -491.31676 0 1812400 -491.31676 -491.31676 -0.13014483 -0.35129018 -0.43017663 0.39103231 -491.31676 0 1812500 -491.31676 -491.31676 -0.0070868995 0.0078180741 0.008944459 -0.038023232 -491.31676 0 1812600 -491.31676 -491.31676 -4.2406368e-05 -0.00017905316 6.1945334e-05 -1.0111274e-05 -491.31676 0 1812700 -491.31676 -491.31676 -1.0458639e-05 -3.1686564e-06 -1.3291252e-05 -1.4916009e-05 -491.31676 0 1812800 -491.31676 -491.31676 -2.9675318e-07 1.5608753e-07 -5.3512603e-07 -5.1122104e-07 -491.31676 0 1812900 -491.31676 -491.31676 -1.6281507e-08 -1.9298362e-08 -4.0404178e-08 1.0858019e-08 -491.31676 0 1813000 -491.31676 -491.31676 -5.184149e-10 -2.7979791e-09 -5.5751698e-09 6.8179042e-09 -491.31676 0 1813053 -491.31676 -491.31676 -1.1225339e-08 -1.0534457e-09 -1.5141159e-08 -1.7481413e-08 -491.31676 0 Loop time of 13.5778 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 = -491.307141581 -491.316757538 -491.316757538 Force two-norm initial, final = 1.81481 1.86837e-11 Force max component initial, final = 1.66756 1.3849e-11 Final line search alpha, max atom move = 1 1.3849e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.094 | 12.094 | 12.094 | 0.0 | 89.07 Neigh | 0.51433 | 0.51433 | 0.51433 | 0.0 | 3.79 Comm | 0.25356 | 0.25356 | 0.25356 | 0.0 | 1.87 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.0021832 | 0.0021832 | 0.0021832 | 0.0 | 0.02 Other | | 0.7133 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9233 ave 9233 max 9233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813053 -491.50238 -491.50238 -390.09205 74.824449 593.7335 -1838.8341 -491.50238 0 1813100 -491.50941 -491.50941 59.076476 32.922833 247.83237 -103.52578 -491.50941 0 1813200 -491.50995 -491.50995 0.75508684 0.75375594 1.8083866 -0.29688206 -491.50995 0 1813300 -491.50995 -491.50995 0.046263107 -3.1174826 0.30809696 2.948175 -491.50995 0 1813400 -491.50995 -491.50995 0.063937875 0.30730756 0.1883315 -0.30382543 -491.50995 0 1813500 -491.50995 -491.50995 -0.00048902554 0.001525151 -0.0011041883 -0.0018880393 -491.50995 0 1813600 -491.50995 -491.50995 -2.3330894e-05 -2.0840012e-05 -2.3983228e-05 -2.5169443e-05 -491.50995 0 1813700 -491.50995 -491.50995 5.9232072e-07 3.3201269e-07 1.302815e-07 1.314668e-06 -491.50995 0 1813800 -491.50995 -491.50995 1.1766686e-08 4.489551e-08 -3.1684933e-09 -6.4269575e-09 -491.50995 0 1813824 -491.50995 -491.50995 -3.610418e-09 7.6527781e-10 -9.5235759e-09 -2.0729558e-09 -491.50995 0 Loop time of 10.3558 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.502382353 -491.509948759 -491.509948759 Force two-norm initial, final = 1.60854 1.22611e-11 Force max component initial, final = 1.45596 7.53764e-12 Final line search alpha, max atom move = 1 7.53764e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1791 | 9.1791 | 9.1791 | 0.0 | 88.64 Neigh | 0.40752 | 0.40752 | 0.40752 | 0.0 | 3.94 Comm | 0.23169 | 0.23169 | 0.23169 | 0.0 | 2.24 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0016086 | 0.0016086 | 0.0016086 | 0.0 | 0.02 Other | | 0.5354 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813824 -491.66179 -491.66179 -318.11747 -166.88459 695.495 -1482.9628 -491.66179 0 1813900 -491.66668 -491.66668 -2.7101842 -7.9387719 -48.13123 47.93945 -491.66668 0 1814000 -491.66685 -491.66685 -0.78718433 -0.2527473 0.03777854 -2.1465842 -491.66685 0 1814100 -491.66685 -491.66685 0.12176671 0.19881777 0.60258285 -0.4361005 -491.66685 0 1814200 -491.66685 -491.66685 0.06455156 0.049486655 0.059873225 0.084294801 -491.66685 0 1814300 -491.66685 -491.66685 5.8142782e-05 -0.00087191972 0.00062077425 0.00042557381 -491.66685 0 1814400 -491.66685 -491.66685 2.3967079e-07 -3.7599007e-07 5.8670434e-07 5.082981e-07 -491.66685 0 1814500 -491.66685 -491.66685 -5.3107708e-09 -1.924276e-08 -7.6604795e-08 7.9915243e-08 -491.66685 0 1814600 -491.66685 -491.66685 1.2103661e-08 -1.5589596e-09 1.7455192e-08 2.0414749e-08 -491.66685 0 1814642 -491.66685 -491.66685 9.8682724e-09 -3.0351891e-09 1.906107e-08 1.3578937e-08 -491.66685 0 Loop time of 10.9864 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 = -491.661785135 -491.666854194 -491.666854194 Force two-norm initial, final = 1.36374 2.03017e-11 Force max component initial, final = 1.17391 1.50823e-11 Final line search alpha, max atom move = 1 1.50823e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.766 | 9.766 | 9.766 | 0.0 | 88.89 Neigh | 0.40532 | 0.40532 | 0.40532 | 0.0 | 3.69 Comm | 0.24498 | 0.24498 | 0.24498 | 0.0 | 2.23 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 0.02 Other | | 0.5679 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9231 ave 9231 max 9231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814642 -491.77652 -491.77652 -231.3327 -420.40673 786.32919 -1059.9206 -491.77652 0 1814700 -491.77912 -491.77912 -106.63858 -89.027288 -121.58397 -109.30449 -491.77912 0 1814800 -491.77923 -491.77923 -5.6295508 -7.2470549 -8.4628516 -1.1787459 -491.77923 0 1814900 -491.77923 -491.77923 1.2171683 0.76874439 0.55763708 2.3251233 -491.77923 0 1815000 -491.77923 -491.77923 -0.34800608 -0.71253733 -0.43732671 0.1058458 -491.77923 0 1815100 -491.77923 -491.77923 0.033420306 0.10614629 0.15519097 -0.16107634 -491.77923 0 1815200 -491.77923 -491.77923 -0.0076758214 0.0035304144 0.0053302755 -0.031888154 -491.77923 0 1815238 -491.77923 -491.77923 -0.0058849056 -0.0017585662 -0.0075406893 -0.0083554612 -491.77923 0 Loop time of 8.01416 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 = -491.776518831 -491.779234936 -491.779234936 Force two-norm initial, final = 1.13384 9.41872e-06 Force max component initial, final = 0.838869 6.61394e-06 Final line search alpha, max atom move = 1 6.61394e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1332 | 7.1332 | 7.1332 | 0.0 | 89.01 Neigh | 0.36596 | 0.36596 | 0.36596 | 0.0 | 4.57 Comm | 0.10476 | 0.10476 | 0.10476 | 0.0 | 1.31 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.02 Other | | 0.4086 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815238 -491.84265 -491.84265 -132.4669 -650.69042 857.86735 -604.57762 -491.84265 0 1815300 -491.8437 -491.8437 -4.3577934 -2.293352 -5.3116887 -5.4683393 -491.8437 0 1815400 -491.84372 -491.84372 -3.9471682 -3.5897147 -8.2861343 0.034344209 -491.84372 0 1815500 -491.84372 -491.84372 0.17356042 0.53377738 -1.3674858 1.3543897 -491.84372 0 1815600 -491.84372 -491.84372 -0.38066641 -0.27083318 -0.49353074 -0.37763531 -491.84372 0 1815700 -491.84372 -491.84372 -0.012302436 -0.012201167 -0.015859526 -0.0088466151 -491.84372 0 1815800 -491.84372 -491.84372 -0.00036762316 -0.00037221144 -0.0014080502 0.00067739215 -491.84372 0 1815900 -491.84372 -491.84372 -2.4904101e-05 -0.00017388625 4.9094904e-05 5.0079043e-05 -491.84372 0 1816000 -491.84372 -491.84372 -3.9491645e-07 4.8641852e-06 -5.5955559e-06 -4.5337871e-07 -491.84372 0 1816100 -491.84372 -491.84372 2.7563361e-08 2.4671996e-08 1.2729678e-07 -6.9278688e-08 -491.84372 0 1816154 -491.84372 -491.84372 -6.9435867e-09 1.6555716e-09 -1.0716525e-08 -1.1769806e-08 -491.84372 0 Loop time of 12.0576 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 = -491.842648098 -491.843718001 -491.843718001 Force two-norm initial, final = 0.99172 1.40781e-11 Force max component initial, final = 0.678866 9.3148e-12 Final line search alpha, max atom move = 1 9.3148e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.068 | 11.068 | 11.068 | 0.0 | 91.79 Neigh | 0.2296 | 0.2296 | 0.2296 | 0.0 | 1.90 Comm | 0.23721 | 0.23721 | 0.23721 | 0.0 | 1.97 Output | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.00 Modify | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 0.02 Other | | 0.5206 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816154 -491.86238 -491.86238 -44.54147 -845.6217 893.42002 -181.42273 -491.86238 0 1816200 -491.86272 -491.86272 9.8888728 23.398216 2.1763194 4.0920831 -491.86272 0 1816300 -491.86273 -491.86273 -0.52793021 0.64495382 0.73524219 -2.9639866 -491.86273 0 1816400 -491.86273 -491.86273 -0.28423219 -1.1241134 -0.15198101 0.42339782 -491.86273 0 1816500 -491.86273 -491.86273 -0.10204681 0.42248613 -0.29790776 -0.4307188 -491.86273 0 1816600 -491.86273 -491.86273 0.024823517 -0.01504446 0.017055668 0.072459343 -491.86273 0 1816700 -491.86273 -491.86273 -0.00031684741 -0.00016214815 -0.00032990441 -0.00045848968 -491.86273 0 1816800 -491.86273 -491.86273 4.6375061e-06 -1.3520241e-05 1.2850698e-05 1.4582062e-05 -491.86273 0 1816900 -491.86273 -491.86273 1.5348453e-07 9.1830769e-08 -2.1925366e-07 5.8787647e-07 -491.86273 0 1817000 -491.86273 -491.86273 4.8698661e-09 1.1453257e-09 1.0763887e-08 2.700385e-09 -491.86273 0 1817028 -491.86273 -491.86273 -3.0952257e-09 -2.4228321e-09 -1.2825085e-08 5.9622396e-09 -491.86273 0 Loop time of 11.352 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 = -491.862377068 -491.862729364 -491.862729364 Force two-norm initial, final = 0.98564 1.31405e-11 Force max component initial, final = 0.706947 1.01442e-11 Final line search alpha, max atom move = 1 1.01442e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 91.78 Neigh | 0.1154 | 0.1154 | 0.1154 | 0.0 | 1.02 Comm | 0.22384 | 0.22384 | 0.22384 | 0.0 | 1.97 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.00 Modify | 0.01412 | 0.01412 | 0.01412 | 0.0 | 0.12 Other | | 0.5789 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 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 : 1817028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817028 -491.84311 -491.84311 45.047789 -949.50549 896.39628 188.25257 -491.84311 0 1817100 -491.84348 -491.84348 -3.786221 -3.5465307 -2.7091069 -5.1030253 -491.84348 0 1817200 -491.84349 -491.84349 -0.24776678 -0.33081372 -1.30866 0.89617338 -491.84349 0 1817300 -491.84349 -491.84349 0.27557346 1.0011697 -0.6104919 0.43604256 -491.84349 0 1817400 -491.84349 -491.84349 -0.0023583142 0.107055 -0.41298606 0.29885612 -491.84349 0 1817500 -491.84349 -491.84349 -0.0099817072 -0.0031158278 -0.0059956023 -0.020833692 -491.84349 0 1817600 -491.84349 -491.84349 -8.6005914e-05 -0.00011870652 -3.6187966e-05 -0.00010312326 -491.84349 0 1817700 -491.84349 -491.84349 2.577025e-08 -1.8055054e-07 1.2575293e-07 1.3210837e-07 -491.84349 0 1817800 -491.84349 -491.84349 -5.0808377e-08 -3.7051255e-08 -5.0126823e-08 -6.5247052e-08 -491.84349 0 1817900 -491.84349 -491.84349 1.6127906e-08 1.5847685e-08 1.0377077e-08 2.2158956e-08 -491.84349 0 1817986 -491.84349 -491.84349 2.6445183e-09 3.6884539e-09 4.4317726e-09 -1.8667168e-10 -491.84349 0 Loop time of 12.4181 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.843112901 -491.843485904 -491.843485904 Force two-norm initial, final = 1.04544 5.12018e-12 Force max component initial, final = 0.751308 3.5055e-12 Final line search alpha, max atom move = 1 3.5055e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.457 | 11.457 | 11.457 | 0.0 | 92.26 Neigh | 0.062486 | 0.062486 | 0.062486 | 0.0 | 0.50 Comm | 0.2611 | 0.2611 | 0.2611 | 0.0 | 2.10 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 0.02 Other | | 0.635 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 18 Dangerous builds = 9 All done Total wall time: 16:28:31 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 Created orthogonal box = (0 0 0) to (4.31434 2.49088 117.96) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75245 4.98177 6.1014 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 1 1 21 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -489.93095 -489.93095 3945.5696 -3746.6301 -3746.6301 19329.969 -489.93095 0 100 -490.73837 -490.73837 -404.96211 -515.5873 -254.45104 -444.84799 -490.73837 0 200 -490.74742 -490.74742 -292.96919 -561.12964 -322.71673 4.9388078 -490.74742 0 300 -491.53945 -491.53945 -154.21258 151.91706 -925.87861 311.3238 -491.53945 0 400 -491.70627 -491.70627 1600.1698 2212.9666 958.99512 1628.5476 -491.70627 0 500 -491.80372 -491.80372 106.48897 139.89807 -496.01719 675.58603 -491.80372 0 600 -491.83196 -491.83196 -1211.4056 -2353.04 -880.54625 -400.6304 -491.83196 0 700 -491.85266 -491.85266 -146.05765 -336.00812 64.170954 -166.33578 -491.85266 0 800 -491.86661 -491.86661 -41.24924 -28.612171 37.876575 -133.01212 -491.86661 0 900 -491.87172 -491.87172 303.41772 129.33317 -385.50678 1166.4268 -491.87172 0 1000 -491.87716 -491.87716 34.416032 63.948329 -8.2581848 47.557952 -491.87716 0 1100 -491.87863 -491.87863 -43.538584 -4.3186357 -153.63038 27.333267 -491.87863 0 1200 -491.88061 -491.88061 -75.592215 -209.16211 53.983348 -71.59788 -491.88061 0 1300 -491.88095 -491.88095 12.479557 6.2553171 7.2519635 23.93139 -491.88095 0 1400 -491.88119 -491.88119 4.9470058 19.862463 15.230976 -20.252422 -491.88119 0 1500 -491.88122 -491.88122 -1.0503782 -4.1764528 -1.1580111 2.1833293 -491.88122 0 1600 -491.88122 -491.88122 -0.040016846 0.82815624 -0.6502203 -0.29798647 -491.88122 0 1700 -491.88122 -491.88122 -0.19314437 0.095062563 -0.2543793 -0.42011638 -491.88122 0 1800 -491.88122 -491.88122 0.044706894 0.10638998 -0.011944041 0.039674745 -491.88122 0 1900 -491.88122 -491.88122 0.014839708 -0.10883335 -0.039908592 0.19326107 -491.88122 0 2000 -491.88122 -491.88122 0.0050150457 -0.011288187 0.015397989 0.010935336 -491.88122 0 2100 -491.88122 -491.88122 0.0024029717 0.0026210375 0.0019190295 0.002668848 -491.88122 0 2200 -491.88122 -491.88122 3.6247954e-05 -4.2715173e-05 0.00012169889 2.9760151e-05 -491.88122 0 2300 -491.88122 -491.88122 1.4186939e-08 -1.6541013e-08 -2.0634047e-08 7.9735877e-08 -491.88122 0 2400 -491.88122 -491.88122 3.5001607e-08 -4.8397214e-08 7.0471605e-08 8.2930429e-08 -491.88122 0 2437 -491.88122 -491.88122 -9.6980538e-08 -1.3541241e-07 -1.206457e-07 -3.4883496e-08 -491.88122 0 Loop time of 35.2389 on 1 procs for 2437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.930950775 -491.881220002 -491.881220002 Force two-norm initial, final = 17.5514 1.82026e-10 Force max component initial, final = 15.2941 1.07475e-10 Final line search alpha, max atom move = 1 1.07475e-10 Iterations, force evaluations = 2437 4872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.136 | 29.136 | 29.136 | 0.0 | 82.68 Neigh | 3.8255 | 3.8255 | 3.8255 | 0.0 | 10.86 Comm | 0.7947 | 0.7947 | 0.7947 | 0.0 | 2.26 Output | 0.013645 | 0.013645 | 0.013645 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.469 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71390 ave 71390 max 71390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71390 Ave neighs/atom = 615.431 Neighbor list builds = 872 Dangerous builds = 489 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 : 2437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2437 -489.90073 -489.90073 3966.2436 4429.2439 -11830.82 19300.307 -489.90073 0 2500 -491.36735 -491.36735 -11.475696 -826.76695 -395.50513 1187.845 -491.36735 0 2600 -491.82655 -491.82655 260.60027 -105.95505 399.50282 488.25305 -491.82655 0 2700 -491.85543 -491.85543 47.63263 44.707211 26.021614 72.169066 -491.85543 0 2800 -491.85931 -491.85931 -70.435792 -111.73357 11.504884 -111.07869 -491.85931 0 2900 -491.86144 -491.86144 -91.861225 -95.59143 -147.23013 -32.762116 -491.86144 0 3000 -491.86198 -491.86198 -103.44033 -132.72163 -131.7936 -45.805752 -491.86198 0 3100 -491.86227 -491.86227 -51.219521 -59.597626 -42.701423 -51.359515 -491.86227 0 3200 -491.8626 -491.8626 -29.879133 -124.85403 -40.199103 75.415737 -491.8626 0 3300 -491.86273 -491.86273 -26.056309 -35.781866 -9.2746972 -33.112365 -491.86273 0 3400 -491.86274 -491.86274 5.115143 -1.2130939 7.7910535 8.7674694 -491.86274 0 3500 -491.86275 -491.86275 0.9477644 18.956813 5.9133888 -22.026908 -491.86275 0 3600 -491.86276 -491.86276 4.7478419 10.956756 -1.1002114 4.3869814 -491.86276 0 3700 -491.86277 -491.86277 -0.68269864 2.7295122 -0.28643079 -4.4911773 -491.86277 0 3800 -491.86277 -491.86277 -0.14654895 0.28710529 -0.3162132 -0.41053895 -491.86277 0 3900 -491.86277 -491.86277 -1.7370508 -2.5728489 -2.8017291 0.16342557 -491.86277 0 4000 -491.86278 -491.86278 -1.4332018 -0.93574136 -4.2661699 0.90230576 -491.86278 0 4100 -491.86278 -491.86278 1.0227861 1.6436193 -0.17877516 1.6035143 -491.86278 0 4200 -491.86278 -491.86278 -0.021698276 -1.1210857 0.36021764 0.69577323 -491.86278 0 4300 -491.86278 -491.86278 0.1284925 -0.044118685 0.16161275 0.26798342 -491.86278 0 4400 -491.86278 -491.86278 0.78428066 1.14485 1.4813558 -0.27336377 -491.86278 0 4500 -491.86278 -491.86278 -0.035238161 -0.11668651 -0.1482061 0.15917813 -491.86278 0 4600 -491.86278 -491.86278 0.015308666 0.035958746 0.067744391 -0.05777714 -491.86278 0 4700 -491.86278 -491.86278 -0.00077221489 0.00056835538 0.0066679528 -0.0095529529 -491.86278 0 4800 -491.86278 -491.86278 0.0026910019 0.00011791565 -0.00058844656 0.0085435366 -491.86278 0 4900 -491.86278 -491.86278 0.00011342639 0.00030479402 0.00014656108 -0.00011107595 -491.86278 0 5000 -491.86278 -491.86278 -0.00020454454 -0.00063721807 -0.0008323535 0.00085593795 -491.86278 0 5100 -491.86278 -491.86278 -2.2415824e-07 2.3952708e-06 -2.5157344e-06 -5.5201114e-07 -491.86278 0 5200 -491.86278 -491.86278 1.0561029e-06 1.14462e-06 1.0557759e-06 9.6791276e-07 -491.86278 0 5300 -491.86278 -491.86278 -8.074206e-08 -1.1908274e-07 -3.7538729e-08 -8.5604716e-08 -491.86278 0 5400 -491.86278 -491.86278 -1.2981869e-07 -1.2173626e-07 -3.359217e-07 6.8201892e-08 -491.86278 0 5500 -491.86278 -491.86278 -3.2890717e-08 -4.5026771e-08 -1.2097584e-08 -4.1547796e-08 -491.86278 0 5600 -491.86278 -491.86278 -5.4110026e-09 7.5945915e-09 -5.817238e-09 -1.8010361e-08 -491.86278 0 Loop time of 43.5225 on 1 procs for 3163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.900725663 -491.862778378 -491.862778378 Force two-norm initial, final = 19.6801 2.9001e-11 Force max component initial, final = 15.2712 1.42496e-11 Final line search alpha, max atom move = 1 1.42496e-11 Iterations, force evaluations = 3163 6325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.843 | 37.843 | 37.843 | 0.0 | 86.95 Neigh | 2.6015 | 2.6015 | 2.6015 | 0.0 | 5.98 Comm | 0.92727 | 0.92727 | 0.92727 | 0.0 | 2.13 Output | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.149 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 590 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5600 -491.86226 -491.86226 1.1026963 -148.93233 147.36827 4.872152 -491.86226 0 5700 -491.86227 -491.86227 -0.27002843 -0.37268666 -0.1932022 -0.24419642 -491.86227 0 5800 -491.86227 -491.86227 -0.059816523 -0.10299041 -0.018629492 -0.057829665 -491.86227 0 5900 -491.86227 -491.86227 -0.012763081 -0.03045228 0.013781115 -0.02161808 -491.86227 0 6000 -491.86227 -491.86227 -7.2030075e-05 -0.0042496821 0.0042288544 -0.00019526251 -491.86227 0 6100 -491.86227 -491.86227 -3.5563861e-09 -2.528626e-08 1.1328936e-08 3.288165e-09 -491.86227 0 6200 -491.86227 -491.86227 -6.4305283e-08 -1.6982132e-08 -1.3170207e-07 -4.4231645e-08 -491.86227 0 6221 -491.86227 -491.86227 -1.2657205e-08 -4.3174407e-08 1.68992e-09 3.5128713e-09 -491.86227 0 Loop time of 8.01381 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 = -491.862257746 -491.862265623 -491.862265623 Force two-norm initial, final = 0.165899 3.47486e-11 Force max component initial, final = 0.117845 3.41644e-11 Final line search alpha, max atom move = 1 3.41644e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4435 | 7.4435 | 7.4435 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13379 | 0.13379 | 0.13379 | 0.0 | 1.67 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.02 Other | | 0.4349 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6221 -491.86075 -491.86075 3.1834311 -151.77108 147.05108 14.270295 -491.86075 0 6300 -491.86076 -491.86076 -0.26879059 -0.39075454 -0.19819002 -0.2174272 -491.86076 0 6400 -491.86076 -491.86076 -0.15796843 -0.076719679 -0.49419553 0.097009929 -491.86076 0 6500 -491.86076 -491.86076 -0.0075354787 -0.01886095 0.0083968431 -0.01214233 -491.86076 0 6600 -491.86076 -491.86076 8.1237783e-05 9.8533371e-05 8.6560232e-05 5.8619745e-05 -491.86076 0 6700 -491.86076 -491.86076 -1.3327381e-08 -1.2346507e-08 -2.0453553e-08 -7.1820836e-09 -491.86076 0 6785 -491.86076 -491.86076 -7.7615844e-10 8.513197e-09 -1.1933015e-09 -9.6483708e-09 -491.86076 0 Loop time of 7.26514 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 = energy tolerance Energy initial, next-to-last, final = -491.86074734 -491.860755692 -491.860755692 Force two-norm initial, final = 0.167699 1.18637e-11 Force max component initial, final = 0.120091 7.63438e-12 Final line search alpha, max atom move = 1 7.63438e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7562 | 6.7562 | 6.7562 | 0.0 | 92.99 Neigh | 0.012031 | 0.012031 | 0.012031 | 0.0 | 0.17 Comm | 0.095749 | 0.095749 | 0.095749 | 0.0 | 1.32 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.02 Other | | 0.3998 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 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 : 6785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6785 -491.85828 -491.85828 5.1753344 -154.28804 146.56162 23.252424 -491.85828 0 6800 -491.85829 -491.85829 2.324726 4.3629366 3.7006285 -1.0893871 -491.85829 0 6900 -491.85829 -491.85829 0.03786084 0.12725203 0.35670711 -0.37037662 -491.85829 0 7000 -491.85829 -491.85829 0.15815535 0.078015956 0.006217168 0.39023292 -491.85829 0 7100 -491.85829 -491.85829 0.037829999 0.043958115 0.013970168 0.055561712 -491.85829 0 7200 -491.85829 -491.85829 3.5088898e-06 0.00089506532 -0.00093724154 5.2702888e-05 -491.85829 0 7300 -491.85829 -491.85829 1.2442222e-08 1.5343124e-08 5.9907114e-08 -3.7923573e-08 -491.85829 0 7391 -491.85829 -491.85829 -1.8631669e-09 -8.8600907e-10 -7.9394101e-10 -3.9095505e-09 -491.85829 0 Loop time of 7.82867 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 = -491.858283492 -491.858292647 -491.858292647 Force two-norm initial, final = 0.169558 4.03706e-12 Force max component initial, final = 0.122083 3.09348e-12 Final line search alpha, max atom move = 1 3.09348e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3083 | 7.3083 | 7.3083 | 0.0 | 93.35 Neigh | 0.015841 | 0.015841 | 0.015841 | 0.0 | 0.20 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 1.70 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.025697 | 0.025697 | 0.025697 | 0.0 | 0.33 Other | | 0.3455 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7391 -491.85491 -491.85491 7.0745174 -156.48057 145.90129 31.802837 -491.85491 0 7400 -491.85492 -491.85492 12.864935 12.311263 22.516062 3.7674804 -491.85492 0 7500 -491.85492 -491.85492 1.0107377 0.67982156 0.31388231 2.0385092 -491.85492 0 7600 -491.85492 -491.85492 0.32502723 0.33596932 -0.087539907 0.72665229 -491.85492 0 7700 -491.85492 -491.85492 0.22187565 0.25755621 0.1144736 0.29359714 -491.85492 0 7800 -491.85492 -491.85492 0.027394892 0.029330861 0.031257107 0.021596707 -491.85492 0 7900 -491.85492 -491.85492 1.611061e-05 0.00011003946 4.0708842e-05 -0.00010241647 -491.85492 0 8000 -491.85492 -491.85492 7.072464e-07 5.7886176e-07 1.3296752e-06 2.1320227e-07 -491.85492 0 8049 -491.85492 -491.85492 -3.7893445e-07 -6.5082868e-07 1.7636575e-08 -5.0361123e-07 -491.85492 0 Loop time of 8.50875 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 = -491.854912189 -491.854922423 -491.854922423 Force two-norm initial, final = 0.171419 6.52551e-10 Force max component initial, final = 0.123818 5.15014e-10 Final line search alpha, max atom move = 1 5.15014e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8798 | 7.8798 | 7.8798 | 0.0 | 92.61 Neigh | 0.0078862 | 0.0078862 | 0.0078862 | 0.0 | 0.09 Comm | 0.19103 | 0.19103 | 0.19103 | 0.0 | 2.25 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.02 Other | | 0.4283 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8049 -491.85068 -491.85068 8.8775885 -158.34729 145.07205 39.908007 -491.85068 0 8100 -491.85069 -491.85069 1.3688792 2.2587236 2.2282852 -0.38037128 -491.85069 0 8200 -491.85069 -491.85069 0.13270082 0.10207843 -0.28147584 0.57749987 -491.85069 0 8300 -491.85069 -491.85069 0.0026357089 -0.010115402 0.0034379803 0.014584549 -491.85069 0 8400 -491.85069 -491.85069 0.00010007128 6.8140107e-05 1.1750051e-05 0.00022032367 -491.85069 0 8500 -491.85069 -491.85069 3.0184199e-09 -6.3899044e-10 6.1062828e-08 -5.1368578e-08 -491.85069 0 8600 -491.85069 -491.85069 1.4127514e-08 6.7931736e-09 8.0527939e-09 2.7536575e-08 -491.85069 0 8674 -491.85069 -491.85069 1.2085433e-08 1.2280425e-08 1.1872245e-08 1.210363e-08 -491.85069 0 Loop time of 8.09137 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.850681025 -491.850692558 -491.850692558 Force two-norm initial, final = 0.173227 1.68493e-11 Force max component initial, final = 0.125295 9.7178e-12 Final line search alpha, max atom move = 1 9.7178e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6003 | 7.6003 | 7.6003 | 0.0 | 93.93 Neigh | 0.0076339 | 0.0076339 | 0.0076339 | 0.0 | 0.09 Comm | 0.12689 | 0.12689 | 0.12689 | 0.0 | 1.57 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.02 Other | | 0.3549 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8674 -491.84564 -491.84564 13.514198 -155.82398 145.36661 50.999962 -491.84564 0 8700 -491.84565 -491.84565 -1.9426865 -1.3581333 -0.010505364 -4.4594208 -491.84565 0 8800 -491.84565 -491.84565 -0.69423721 -0.84795124 -0.85224499 -0.38251539 -491.84565 0 8900 -491.84565 -491.84565 -0.11101488 -0.11088347 -0.094817753 -0.12734343 -491.84565 0 9000 -491.84565 -491.84565 -0.00054164589 -0.0012211562 0.0022716941 -0.0026754756 -491.84565 0 9100 -491.84565 -491.84565 5.67003e-07 7.228601e-07 2.6783213e-07 7.1031678e-07 -491.84565 0 9200 -491.84565 -491.84565 -2.8135831e-09 1.9988064e-08 4.2588248e-09 -3.2687638e-08 -491.84565 0 9216 -491.84565 -491.84565 -2.7879925e-09 -3.8166688e-09 -2.9353871e-09 -1.6119215e-09 -491.84565 0 Loop time of 6.95316 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.845641084 -491.845654306 -491.845654306 Force two-norm initial, final = 0.173921 4.69655e-12 Force max component initial, final = 0.123299 3.02024e-12 Final line search alpha, max atom move = 1 3.02024e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4378 | 6.4378 | 6.4378 | 0.0 | 92.59 Neigh | 0.019934 | 0.019934 | 0.019934 | 0.0 | 0.29 Comm | 0.14209 | 0.14209 | 0.14209 | 0.0 | 2.04 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.02 Other | | 0.3519 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9216 -491.83985 -491.83985 14.09365 -157.83479 144.41288 55.702855 -491.83985 0 9300 -491.83986 -491.83986 -0.29292148 -1.8784973 1.2510272 -0.25129437 -491.83986 0 9400 -491.83986 -491.83986 0.010763009 -0.12179258 0.59132651 -0.43724491 -491.83986 0 9481 -491.83986 -491.83986 -0.009819705 -0.0013729326 -0.03917329 0.011087108 -491.83986 0 Loop time of 3.44223 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 = energy tolerance Energy initial, next-to-last, final = -491.839848359 -491.839863008 -491.839863008 Force two-norm initial, final = 0.175606 3.95532e-05 Force max component initial, final = 0.124891 3.09954e-05 Final line search alpha, max atom move = 1 3.09954e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2157 | 3.2157 | 3.2157 | 0.0 | 93.42 Neigh | 0.047818 | 0.047818 | 0.047818 | 0.0 | 1.39 Comm | 0.040619 | 0.040619 | 0.040619 | 0.0 | 1.18 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.02 Other | | 0.1375 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9481 -491.83335 -491.83335 13.608658 -162.06899 141.50455 61.39041 -491.83335 0 9500 -491.83336 -491.83336 6.5774833 10.526059 2.4453897 6.7610015 -491.83336 0 9600 -491.83336 -491.83336 -0.16477274 0.089400266 0.30167082 -0.8853893 -491.83336 0 9700 -491.83336 -491.83336 0.030675417 0.02661687 -0.033122511 0.098531892 -491.83336 0 9800 -491.83336 -491.83336 -0.0628447 -0.059520663 -0.027569304 -0.10144413 -491.83336 0 9889 -491.83336 -491.83336 -0.0083348491 0.010018864 0.023584094 -0.058607505 -491.83336 0 Loop time of 5.29391 on 1 procs for 408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.833347677 -491.833363911 -491.833363911 Force two-norm initial, final = 0.177867 5.10894e-05 Force max component initial, final = 0.128243 4.63748e-05 Final line search alpha, max atom move = 1 4.63748e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.967 | 4.967 | 4.967 | 0.0 | 93.82 Neigh | 0.019933 | 0.019933 | 0.019933 | 0.0 | 0.38 Comm | 0.099737 | 0.099737 | 0.099737 | 0.0 | 1.88 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.02 Other | | 0.2062 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 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 : 9889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9889 -491.82619 -491.82619 15.005397 -162.62894 140.09245 67.552683 -491.82619 0 9900 -491.8262 -491.8262 -4.281302 -0.55686554 -7.5246803 -4.7623603 -491.8262 0 10000 -491.82621 -491.82621 -0.26442013 -1.0317562 -0.44649158 0.6849874 -491.82621 0 10100 -491.82621 -491.82621 0.099427785 0.15134576 0.0069144018 0.14002319 -491.82621 0 10200 -491.82621 -491.82621 0.054672894 0.049286184 0.086818837 0.02791366 -491.82621 0 10300 -491.82621 -491.82621 0.00016117697 0.0022368733 -0.0020586687 0.00030532636 -491.82621 0 10400 -491.82621 -491.82621 5.0370968e-08 3.7065583e-07 -2.571501e-07 3.7607177e-08 -491.82621 0 10448 -491.82621 -491.82621 -6.5500959e-09 -6.4235656e-09 -8.0157186e-09 -5.2110035e-09 -491.82621 0 Loop time of 7.2357 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.826188221 -491.82620614 -491.82620614 Force two-norm initial, final = 0.179049 1.06127e-11 Force max component initial, final = 0.128687 6.34246e-12 Final line search alpha, max atom move = 1 6.34246e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6998 | 6.6998 | 6.6998 | 0.0 | 92.59 Neigh | 0.035922 | 0.035922 | 0.035922 | 0.0 | 0.50 Comm | 0.16967 | 0.16967 | 0.16967 | 0.0 | 2.34 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.02 Other | | 0.3288 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 10448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10448 -491.81842 -491.81842 16.303162 -162.89396 138.44176 73.361693 -491.81842 0 10500 -491.81844 -491.81844 -0.14883906 4.4080552 3.4993001 -8.3538725 -491.81844 0 10600 -491.81844 -491.81844 0.087071324 0.10985695 0.043583035 0.10777399 -491.81844 0 10617 -491.81844 -491.81844 -0.11715337 -0.14714693 -0.04240858 -0.1619046 -491.81844 0 Loop time of 2.22428 on 1 procs for 169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.818421892 -491.818441484 -491.818441484 Force two-norm initial, final = 0.179992 0.000188381 Force max component initial, final = 0.128897 0.000128113 Final line search alpha, max atom move = 1 0.000128113 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0328 | 2.0328 | 2.0328 | 0.0 | 91.39 Neigh | 0.043931 | 0.043931 | 0.043931 | 0.0 | 1.98 Comm | 0.059474 | 0.059474 | 0.059474 | 0.0 | 2.67 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.02 Other | | 0.08761 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 10617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10617 -491.8101 -491.8101 18.34434 -161.90349 138.3413 78.595205 -491.8101 0 10700 -491.81012 -491.81012 -0.24796722 2.5581897 0.32247138 -3.6245627 -491.81012 0 10800 -491.81012 -491.81012 -0.31662711 -0.077474685 -0.7934217 -0.078984943 -491.81012 0 10900 -491.81012 -491.81012 0.094981256 0.19864839 0.041698419 0.044596963 -491.81012 0 11000 -491.81012 -491.81012 -0.045730873 -0.1039009 -0.035565156 0.0022734359 -491.81012 0 11100 -491.81012 -491.81012 -0.014696348 -0.0074436649 -0.028226079 -0.0084193013 -491.81012 0 11200 -491.81012 -491.81012 -1.5215813e-05 -1.6093747e-05 -3.6789084e-05 7.2353904e-06 -491.81012 0 11300 -491.81012 -491.81012 1.5997932e-06 8.3273086e-07 -4.1765852e-06 8.1432338e-06 -491.81012 0 11331 -491.81012 -491.81012 8.3994673e-07 -2.1677866e-07 1.9380777e-06 7.9854112e-07 -491.81012 0 Loop time of 9.27352 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 = energy tolerance Energy initial, next-to-last, final = -491.810101772 -491.810123116 -491.810123116 Force two-norm initial, final = 0.180932 2.59547e-09 Force max component initial, final = 0.128115 1.53354e-09 Final line search alpha, max atom move = 1 1.53354e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5357 | 8.5357 | 8.5357 | 0.0 | 92.04 Neigh | 0.047748 | 0.047748 | 0.047748 | 0.0 | 0.51 Comm | 0.20622 | 0.20622 | 0.20622 | 0.0 | 2.22 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.02 Other | | 0.482 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 11331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11331 -491.80129 -491.80129 20.48501 -161.55752 135.56841 87.444139 -491.80129 0 11400 -491.80131 -491.80131 1.0325001 1.0088198 0.29136036 1.7973202 -491.80131 0 11500 -491.80131 -491.80131 -1.6462748 -2.9332362 -1.5991671 -0.40642089 -491.80131 0 11600 -491.80131 -491.80131 0.12189127 0.038027011 0.047009146 0.28063764 -491.80131 0 11700 -491.80131 -491.80131 0.019264849 0.016889478 0.018975966 0.021929104 -491.80131 0 11800 -491.80131 -491.80131 4.3890487e-05 0.00036326253 0.00021964931 -0.00045124038 -491.80131 0 11900 -491.80131 -491.80131 1.3965082e-06 1.4025464e-06 3.4085925e-06 -6.2161425e-07 -491.80131 0 11956 -491.80131 -491.80131 1.4350936e-08 8.1615479e-09 1.9720981e-08 1.517028e-08 -491.80131 0 Loop time of 8.10546 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.80128554 -491.80130875 -491.80130875 Force two-norm initial, final = 0.182137 2.31146e-11 Force max component initial, final = 0.127842 1.56048e-11 Final line search alpha, max atom move = 1 1.56048e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.532 | 7.532 | 7.532 | 0.0 | 92.92 Neigh | 0.0602 | 0.0602 | 0.0602 | 0.0 | 0.74 Comm | 0.11521 | 0.11521 | 0.11521 | 0.0 | 1.42 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.02 Other | | 0.3965 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 11956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11956 -491.79202 -491.79202 19.490447 -161.80566 132.64055 87.636449 -491.79202 0 12000 -491.79204 -491.79204 0.95358368 -2.209624 6.0963405 -1.0259655 -491.79204 0 12100 -491.79204 -491.79204 -0.4298237 -1.5269648 0.15015596 0.087337711 -491.79204 0 12200 -491.79204 -491.79204 -0.14342582 0.54542955 -0.36779868 -0.60790834 -491.79204 0 12300 -491.79204 -491.79204 -0.12897123 -0.32454236 -0.15779562 0.095424284 -491.79204 0 12400 -491.79204 -491.79204 0.016595159 0.0094307391 0.019129308 0.021225432 -491.79204 0 12500 -491.79204 -491.79204 7.8005642e-06 4.6025203e-06 4.7409088e-06 1.4058263e-05 -491.79204 0 12600 -491.79204 -491.79204 1.5405703e-08 3.5461823e-08 -6.0401863e-08 7.115715e-08 -491.79204 0 12700 -491.79204 -491.79204 1.2157181e-08 1.9751894e-08 8.3668815e-09 8.3527669e-09 -491.79204 0 12770 -491.79204 -491.79204 1.5732864e-10 -5.6464672e-09 2.6273872e-10 5.8557145e-09 -491.79204 0 Loop time of 10.4808 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.792019034 -491.792043196 -491.792043196 Force two-norm initial, final = 0.18111 9.64299e-12 Force max component initial, final = 0.12804 4.63369e-12 Final line search alpha, max atom move = 1 4.63369e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8111 | 9.8111 | 9.8111 | 0.0 | 93.61 Neigh | 0.03995 | 0.03995 | 0.03995 | 0.0 | 0.38 Comm | 0.14284 | 0.14284 | 0.14284 | 0.0 | 1.36 Output | 0.012729 | 0.012729 | 0.012729 | 0.0 | 0.12 Modify | 0.0017133 | 0.0017133 | 0.0017133 | 0.0 | 0.02 Other | | 0.4725 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12770 -491.78236 -491.78236 23.279689 -156.46774 133.6992 92.607612 -491.78236 0 12800 -491.78238 -491.78238 -4.9752225 -1.6700731 -0.69452468 -12.56107 -491.78238 0 12900 -491.78238 -491.78238 -0.83236328 -0.2140904 -0.72368583 -1.5593136 -491.78238 0 13000 -491.78238 -491.78238 -0.021742929 -0.0050598336 0.0089641264 -0.06913308 -491.78238 0 13100 -491.78238 -491.78238 -0.0056614579 -0.006427337 0.00016530014 -0.010722337 -491.78238 0 13200 -491.78238 -491.78238 9.7478419e-09 1.5006341e-08 1.9558779e-08 -5.3215948e-09 -491.78238 0 13300 -491.78238 -491.78238 3.0017863e-10 1.0871858e-08 -1.3992764e-08 4.0214414e-09 -491.78238 0 13311 -491.78238 -491.78238 -4.4494529e-09 -8.4240585e-08 -2.8244219e-08 9.9136445e-08 -491.78238 0 Loop time of 7.03626 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 = -491.78235555 -491.782381179 -491.782381179 Force two-norm initial, final = 0.180361 1.06315e-10 Force max component initial, final = 0.123818 7.84487e-11 Final line search alpha, max atom move = 1 7.84487e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4923 | 6.4923 | 6.4923 | 0.0 | 92.27 Neigh | 0.05923 | 0.05923 | 0.05923 | 0.0 | 0.84 Comm | 0.15962 | 0.15962 | 0.15962 | 0.0 | 2.27 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.017411 | 0.017411 | 0.017411 | 0.0 | 0.25 Other | | 0.3073 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13311 -491.77235 -491.77235 21.075255 -159.65136 128.08126 94.795864 -491.77235 0 13400 -491.77237 -491.77237 1.2872233 1.3734697 0.98189343 1.5063067 -491.77237 0 13500 -491.77237 -491.77237 0.19271388 0.058958266 0.2775119 0.24167146 -491.77237 0 13540 -491.77237 -491.77237 -0.0036683865 -0.0015786878 -0.010390262 0.00096379081 -491.77237 0 Loop time of 2.99981 on 1 procs for 229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.772346701 -491.772373284 -491.772373284 Force two-norm initial, final = 0.180381 1.1867e-05 Force max component initial, final = 0.126338 8.22191e-06 Final line search alpha, max atom move = 1 8.22191e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7659 | 2.7659 | 2.7659 | 0.0 | 92.20 Neigh | 0.055568 | 0.055568 | 0.055568 | 0.0 | 1.85 Comm | 0.078333 | 0.078333 | 0.078333 | 0.0 | 2.61 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.02 Other | | 0.09941 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 13540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13540 -491.76204 -491.76204 24.665112 -154.06989 126.92427 101.14096 -491.76204 0 13600 -491.76207 -491.76207 -2.1971061 -0.23117061 -3.6848613 -2.6752865 -491.76207 0 13700 -491.76207 -491.76207 -1.153865 -0.51121924 -2.020075 -0.93030072 -491.76207 0 13800 -491.76207 -491.76207 0.23041665 0.82290778 -0.24602926 0.11437145 -491.76207 0 13900 -491.76207 -491.76207 -0.015129754 0.017835917 -0.0044216004 -0.058803578 -491.76207 0 14000 -491.76207 -491.76207 -0.0036433997 -0.0035924234 -0.0044260655 -0.0029117101 -491.76207 0 14100 -491.76207 -491.76207 -3.48108e-05 -5.2659271e-05 -5.834966e-05 6.5765326e-06 -491.76207 0 14200 -491.76207 -491.76207 9.0375548e-08 -1.9080145e-07 -2.2801906e-07 6.8994715e-07 -491.76207 0 14300 -491.76207 -491.76207 1.7085053e-08 1.5671729e-07 -1.7882806e-07 7.3365935e-08 -491.76207 0 14400 -491.76207 -491.76207 -7.1402761e-10 -1.9463936e-08 4.6763127e-09 1.264554e-08 -491.76207 0 14449 -491.76207 -491.76207 -1.0313428e-08 1.6921719e-09 -2.0237016e-08 -1.2395442e-08 -491.76207 0 Loop time of 11.7298 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.762039396 -491.762067357 -491.762067357 Force two-norm initial, final = 0.179111 2.19406e-11 Force max component initial, final = 0.121923 1.6014e-11 Final line search alpha, max atom move = 1 1.6014e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 92.61 Neigh | 0.04353 | 0.04353 | 0.04353 | 0.0 | 0.37 Comm | 0.1984 | 0.1984 | 0.1984 | 0.0 | 1.69 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.00 Modify | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 0.02 Other | | 0.6221 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 14449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14449 -491.75149 -491.75149 23.224227 -155.91062 125.3993 100.184 -491.75149 0 14500 -491.75152 -491.75152 -4.7349518 -9.24166 -1.4403477 -3.5228477 -491.75152 0 14600 -491.75152 -491.75152 -0.057962008 -0.04141899 0.0010443335 -0.13351137 -491.75152 0 14700 -491.75152 -491.75152 -0.0070762989 -0.0075787147 -0.0031970725 -0.010453109 -491.75152 0 14800 -491.75152 -491.75152 -0.001143144 0.00036024835 -0.0041098606 0.00032018013 -491.75152 0 14900 -491.75152 -491.75152 -6.7476736e-08 -7.6725981e-08 -1.4966158e-07 2.395735e-08 -491.75152 0 14990 -491.75152 -491.75152 1.8324356e-09 1.7929522e-08 -1.2785317e-08 3.5310159e-10 -491.75152 0 Loop time of 6.99388 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.751489028 -491.75151747 -491.75151747 Force two-norm initial, final = 0.179187 1.97934e-11 Force max component initial, final = 0.123381 1.41897e-11 Final line search alpha, max atom move = 1 1.41897e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4226 | 6.4226 | 6.4226 | 0.0 | 91.83 Neigh | 0.04368 | 0.04368 | 0.04368 | 0.0 | 0.62 Comm | 0.12355 | 0.12355 | 0.12355 | 0.0 | 1.77 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.02 Other | | 0.4026 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 14990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14990 -491.74074 -491.74074 22.693272 -154.31346 120.36426 102.02901 -491.74074 0 15000 -491.74076 -491.74076 -5.0933751 -5.4047102 -4.9009823 -4.9744329 -491.74076 0 15100 -491.74077 -491.74077 -0.058809966 -0.12457172 -0.29484369 0.24298551 -491.74077 0 15200 -491.74077 -491.74077 0.0063836041 0.10342244 0.0067580508 -0.091029674 -491.74077 0 15300 -491.74077 -491.74077 0.005444057 0.0016059581 -0.0032574791 0.017983692 -491.74077 0 15400 -491.74077 -491.74077 0.00015704177 0.00021436015 0.00010285123 0.00015391392 -491.74077 0 15500 -491.74077 -491.74077 -2.9602354e-08 -3.0714496e-08 -2.8595846e-08 -2.9496721e-08 -491.74077 0 15503 -491.74077 -491.74077 -2.9376845e-09 1.5101402e-08 -8.5474199e-09 -1.5367035e-08 -491.74077 0 Loop time of 6.65163 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.740736704 -491.740765608 -491.740765608 Force two-norm initial, final = 0.176872 2.59747e-11 Force max component initial, final = 0.122119 1.21608e-11 Final line search alpha, max atom move = 1 1.21608e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1369 | 6.1369 | 6.1369 | 0.0 | 92.26 Neigh | 0.051975 | 0.051975 | 0.051975 | 0.0 | 0.78 Comm | 0.14075 | 0.14075 | 0.14075 | 0.0 | 2.12 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.02 Other | | 0.3205 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 15503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15503 -491.72983 -491.72983 23.048522 -152.00373 117.58608 103.56321 -491.72983 0 15600 -491.72986 -491.72986 0.10901754 0.62922557 -1.0182256 0.71605266 -491.72986 0 15700 -491.72986 -491.72986 0.041706963 0.18377574 -0.14249169 0.083836848 -491.72986 0 15800 -491.72986 -491.72986 -0.0056052314 0.0020474176 -0.012255743 -0.0066073689 -491.72986 0 15900 -491.72986 -491.72986 1.2109135e-06 -3.1768779e-05 -1.3069745e-05 4.8471264e-05 -491.72986 0 16000 -491.72986 -491.72986 4.1665899e-09 2.9657459e-08 -3.1825381e-08 1.4667692e-08 -491.72986 0 16013 -491.72986 -491.72986 -2.3878743e-08 -1.4218338e-07 1.3992523e-07 -6.9378081e-08 -491.72986 0 Loop time of 6.62881 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 = -491.729828897 -491.729858193 -491.729858193 Force two-norm initial, final = 0.175063 1.68547e-10 Force max component initial, final = 0.120293 1.12529e-10 Final line search alpha, max atom move = 1 1.12529e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1229 | 6.1229 | 6.1229 | 0.0 | 92.37 Neigh | 0.047445 | 0.047445 | 0.047445 | 0.0 | 0.72 Comm | 0.10399 | 0.10399 | 0.10399 | 0.0 | 1.57 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.02 Other | | 0.3531 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16013 -491.71881 -491.71881 24.286909 -148.99035 117.05632 104.79476 -491.71881 0 16100 -491.71884 -491.71884 -0.027850977 0.35615466 0.02016657 -0.45987416 -491.71884 0 16200 -491.71884 -491.71884 -0.012690934 0.043498737 -0.031736252 -0.049835287 -491.71884 0 16300 -491.71884 -491.71884 -1.1350724e-06 2.9451621e-06 9.4399406e-06 -1.579032e-05 -491.71884 0 16400 -491.71884 -491.71884 -4.2350483e-06 2.2366511e-06 -1.1760756e-05 -3.1810398e-06 -491.71884 0 16500 -491.71884 -491.71884 -3.4876962e-08 -4.7823474e-08 -4.0418117e-08 -1.6389295e-08 -491.71884 0 16600 -491.71884 -491.71884 -3.3740489e-09 -9.4692555e-11 -9.5673722e-09 -4.600819e-10 -491.71884 0 16610 -491.71884 -491.71884 -9.4142379e-09 -1.6219749e-08 -1.3988582e-08 1.9656177e-09 -491.71884 0 Loop time of 7.69393 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.718811885 -491.718841495 -491.718841495 Force two-norm initial, final = 0.173725 1.83367e-11 Force max component initial, final = 0.117909 1.2837e-11 Final line search alpha, max atom move = 1 1.2837e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.12 | 7.12 | 7.12 | 0.0 | 92.54 Neigh | 0.047911 | 0.047911 | 0.047911 | 0.0 | 0.62 Comm | 0.12861 | 0.12861 | 0.12861 | 0.0 | 1.67 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.02 Other | | 0.3959 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 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 : 16610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16610 -491.70773 -491.70773 23.464615 -146.65805 111.70743 105.34447 -491.70773 0 16700 -491.70776 -491.70776 -0.16400439 -0.6404191 -1.2962813 1.4446872 -491.70776 0 16800 -491.70776 -491.70776 -0.052961482 1.4710243 -0.16247546 -1.4674333 -491.70776 0 16900 -491.70776 -491.70776 -0.34658172 0.20396297 -0.3830177 -0.86069043 -491.70776 0 17000 -491.70776 -491.70776 0.00061748007 -0.013024879 0.0051555659 0.009721753 -491.70776 0 17100 -491.70776 -491.70776 2.0310847e-07 7.3753056e-06 6.2379775e-06 -1.3003958e-05 -491.70776 0 17162 -491.70776 -491.70776 -1.8866025e-06 -2.224168e-06 -2.3509942e-06 -1.0846453e-06 -491.70776 0 Loop time of 7.18965 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.707731191 -491.707760681 -491.707760681 Force two-norm initial, final = 0.170477 3.31491e-09 Force max component initial, final = 0.116065 1.86052e-09 Final line search alpha, max atom move = 1 1.86052e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.673 | 6.673 | 6.673 | 0.0 | 92.81 Neigh | 0.027335 | 0.027335 | 0.027335 | 0.0 | 0.38 Comm | 0.18961 | 0.18961 | 0.18961 | 0.0 | 2.64 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.02 Other | | 0.2982 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 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 : 17162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17162 -491.69663 -491.69663 23.537962 -143.64049 108.63819 105.61619 -491.69663 0 17200 -491.69666 -491.69666 1.4064397 1.1398377 2.5249037 0.5545777 -491.69666 0 17300 -491.69666 -491.69666 -0.013659039 -0.068858239 -0.45268877 0.48056989 -491.69666 0 17400 -491.69666 -491.69666 -0.052634318 -0.30695 0.12058731 0.028459735 -491.69666 0 17500 -491.69666 -491.69666 -0.015579038 -0.023461297 0.064773591 -0.088049409 -491.69666 0 17546 -491.69666 -491.69666 -0.0029114877 0.061607189 -0.14884351 0.078501854 -491.69666 0 Loop time of 4.99603 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 = energy tolerance Energy initial, next-to-last, final = -491.696628655 -491.696657952 -491.696657952 Force two-norm initial, final = 0.16772 0.000143024 Force max component initial, final = 0.113679 0.000117793 Final line search alpha, max atom move = 1 0.000117793 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6571 | 4.6571 | 4.6571 | 0.0 | 93.22 Neigh | 0.015287 | 0.015287 | 0.015287 | 0.0 | 0.31 Comm | 0.057702 | 0.057702 | 0.057702 | 0.0 | 1.15 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.02 Other | | 0.2649 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17546 -491.68555 -491.68555 23.519566 -140.3437 105.33328 105.56912 -491.68555 0 17600 -491.68557 -491.68557 0.41513798 0.72947436 0.52412123 -0.0081816645 -491.68557 0 17700 -491.68558 -491.68558 0.10911042 0.1285931 0.099400175 0.099337983 -491.68558 0 17789 -491.68558 -491.68558 -0.020618092 -0.064466571 -0.00070299059 0.0033152862 -491.68558 0 Loop time of 3.18513 on 1 procs for 243 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.685546234 -491.685575159 -491.685575159 Force two-norm initial, final = 0.164597 5.16451e-05 Force max component initial, final = 0.111071 5.10235e-05 Final line search alpha, max atom move = 1 5.10235e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9358 | 2.9358 | 2.9358 | 0.0 | 92.17 Neigh | 0.015419 | 0.015419 | 0.015419 | 0.0 | 0.48 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 3.28 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.02 Other | | 0.1287 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17789 -491.67453 -491.67453 27.300197 -135.21671 103.96146 113.15584 -491.67453 0 17800 -491.67455 -491.67455 -2.0824709 -25.766772 45.208211 -25.688852 -491.67455 0 17900 -491.67456 -491.67456 0.97785395 0.43416626 2.51537 -0.015974398 -491.67456 0 18000 -491.67456 -491.67456 0.20293628 0.35901469 0.16017067 0.08962347 -491.67456 0 18100 -491.67456 -491.67456 0.079062808 0.022549806 0.094082696 0.12055592 -491.67456 0 18200 -491.67456 -491.67456 -0.00017218878 -0.005204787 0.0053144827 -0.00062626209 -491.67456 0 18300 -491.67456 -491.67456 6.0067506e-07 3.9023584e-07 3.9861731e-07 1.013172e-06 -491.67456 0 18306 -491.67456 -491.67456 3.7904653e-08 2.1044544e-07 1.8320943e-07 -2.7994091e-07 -491.67456 0 Loop time of 6.71155 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.674528934 -491.674558488 -491.674558488 Force two-norm initial, final = 0.164519 5.75352e-10 Force max component initial, final = 0.107015 2.21551e-10 Final line search alpha, max atom move = 1 2.21551e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2413 | 6.2413 | 6.2413 | 0.0 | 92.99 Neigh | 0.06435 | 0.06435 | 0.06435 | 0.0 | 0.96 Comm | 0.11591 | 0.11591 | 0.11591 | 0.0 | 1.73 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.02 Other | | 0.2886 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18306 -491.66361 -491.66361 23.205301 -133.307 98.903208 104.01969 -491.66361 0 18400 -491.66364 -491.66364 0.032320451 0.17239273 0.21443096 -0.28986234 -491.66364 0 18500 -491.66364 -491.66364 -0.071390274 0.23813224 -0.29738803 -0.15491503 -491.66364 0 18600 -491.66364 -491.66364 0.011382634 -0.0044003704 0.034584234 0.0039640382 -491.66364 0 18700 -491.66364 -491.66364 0.010078302 0.0049295084 0.01587514 0.0094302577 -491.66364 0 18744 -491.66364 -491.66364 4.6558534e-06 1.0382422e-05 1.34624e-05 -9.877262e-06 -491.66364 0 Loop time of 5.70885 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.663614106 -491.663641745 -491.663641745 Force two-norm initial, final = 0.157599 2.44614e-07 Force max component initial, final = 0.105505 4.96823e-08 Final line search alpha, max atom move = 1 4.96823e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2917 | 5.2917 | 5.2917 | 0.0 | 92.69 Neigh | 0.03634 | 0.03634 | 0.03634 | 0.0 | 0.64 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 2.17 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.02 Other | | 0.2557 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 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 : 18744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18744 -491.65284 -491.65284 26.860357 -129.02319 98.588716 111.01555 -491.65284 0 18800 -491.65286 -491.65286 -0.43479012 -0.084084975 -0.69936325 -0.52092212 -491.65286 0 18900 -491.65286 -491.65286 0.00078911146 -0.085126654 0.070103864 0.017390125 -491.65286 0 19000 -491.65286 -491.65286 -0.015403742 -0.033004084 -0.0057571391 -0.0074500031 -491.65286 0 19100 -491.65286 -491.65286 -0.00040123816 -0.00038919622 -0.00038260941 -0.00043190885 -491.65286 0 19200 -491.65286 -491.65286 1.8141685e-08 1.4499861e-07 -2.8139635e-08 -6.2433919e-08 -491.65286 0 19225 -491.65286 -491.65286 -3.5663534e-09 2.3709578e-08 -1.1645361e-09 -3.3244102e-08 -491.65286 0 Loop time of 6.28923 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 = -491.652835788 -491.652863745 -491.652863745 Force two-norm initial, final = 0.158195 4.0052e-11 Force max component initial, final = 0.102116 2.63108e-11 Final line search alpha, max atom move = 1 2.63108e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8108 | 5.8108 | 5.8108 | 0.0 | 92.39 Neigh | 0.071587 | 0.071587 | 0.071587 | 0.0 | 1.14 Comm | 0.10953 | 0.10953 | 0.10953 | 0.0 | 1.74 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.02 Other | | 0.296 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 19225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19225 -491.64223 -491.64223 22.582383 -125.44402 92.038162 101.153 -491.64223 0 19300 -491.64226 -491.64226 -0.61574136 -0.65099022 -1.2285838 0.032349945 -491.64226 0 19400 -491.64226 -491.64226 -0.052960015 -0.042950734 -0.082936495 -0.032992815 -491.64226 0 19500 -491.64226 -491.64226 -0.00055660979 -0.00036795211 -0.00052484402 -0.00077703324 -491.64226 0 19600 -491.64226 -491.64226 -1.1053833e-07 8.7077241e-07 2.5725107e-07 -1.4596385e-06 -491.64226 0 19700 -491.64226 -491.64226 -1.0309292e-08 -1.3415062e-08 -9.0785774e-09 -8.434238e-09 -491.64226 0 19768 -491.64226 -491.64226 -1.0133938e-09 -6.0121994e-10 -6.0174879e-09 3.5785265e-09 -491.64226 0 Loop time of 7.05574 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.642234151 -491.64225991 -491.64225991 Force two-norm initial, final = 0.149432 7.29029e-12 Force max component initial, final = 0.0992845 4.76253e-12 Final line search alpha, max atom move = 1 4.76253e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5936 | 6.5936 | 6.5936 | 0.0 | 93.45 Neigh | 0.015882 | 0.015882 | 0.015882 | 0.0 | 0.23 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 1.74 Output | 0.008436 | 0.008436 | 0.008436 | 0.0 | 0.12 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.02 Other | | 0.3137 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 19768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19768 -491.63184 -491.63184 22.166786 -121.25838 88.519053 99.239689 -491.63184 0 19800 -491.63186 -491.63186 5.9769036 3.9929837 -0.88313761 14.820865 -491.63186 0 19900 -491.63186 -491.63186 0.32165901 0.38633554 -0.32129614 0.89993764 -491.63186 0 20000 -491.63186 -491.63186 0.082886934 -0.29852698 0.25270926 0.29447852 -491.63186 0 20100 -491.63186 -491.63186 0.098363417 -0.042803887 0.24662411 0.091270026 -491.63186 0 20200 -491.63186 -491.63186 -0.0030656141 -0.0025998261 -0.0034073553 -0.0031896609 -491.63186 0 20300 -491.63186 -491.63186 2.6462324e-06 -1.0518503e-05 -6.2075967e-06 2.4664797e-05 -491.63186 0 20400 -491.63186 -491.63186 2.5543438e-08 -2.6267629e-07 -9.6858862e-09 3.4899249e-07 -491.63186 0 20492 -491.63186 -491.63186 -2.1883611e-09 -3.4124388e-09 -1.1522706e-09 -2.0003739e-09 -491.63186 0 Loop time of 9.30956 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 = energy tolerance Energy initial, next-to-last, final = -491.631838239 -491.63186287 -491.63186287 Force two-norm initial, final = 0.14497 4.12147e-12 Force max component initial, final = 0.095973 2.70101e-12 Final line search alpha, max atom move = 1 2.70101e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5942 | 8.5942 | 8.5942 | 0.0 | 92.32 Neigh | 0.011595 | 0.011595 | 0.011595 | 0.0 | 0.12 Comm | 0.18176 | 0.18176 | 0.18176 | 0.0 | 1.95 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.02 Other | | 0.5201 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 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 : 20492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20492 -491.62168 -491.62168 21.680418 -116.90953 84.940357 97.010431 -491.62168 0 20500 -491.6217 -491.6217 9.6293569 29.075657 -23.707284 23.519698 -491.6217 0 20600 -491.62171 -491.62171 -0.3095365 -0.19321826 -0.38001444 -0.35537682 -491.62171 0 20700 -491.62171 -491.62171 -0.0016992069 -0.003841934 -0.0074953431 0.0062396562 -491.62171 0 20800 -491.62171 -491.62171 -0.00058967875 -0.0043713458 0.0012177489 0.0013845606 -491.62171 0 20871 -491.62171 -491.62171 8.4873532e-06 4.4726512e-06 1.2769231e-05 8.2201771e-06 -491.62171 0 Loop time of 4.9091 on 1 procs for 379 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.621681981 -491.621705378 -491.621705378 Force two-norm initial, final = 0.140257 1.2199e-07 Force max component initial, final = 0.0925321 2.59598e-08 Final line search alpha, max atom move = 1 2.59598e-08 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5647 | 4.5647 | 4.5647 | 0.0 | 92.98 Neigh | 0.02375 | 0.02375 | 0.02375 | 0.0 | 0.48 Comm | 0.089297 | 0.089297 | 0.089297 | 0.0 | 1.82 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.02 Other | | 0.2304 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20871 -491.6118 -491.6118 21.126498 -112.40624 81.306127 94.47961 -491.6118 0 20900 -491.61182 -491.61182 -0.50793411 -3.2730703 1.9507867 -0.20151875 -491.61182 0 21000 -491.61182 -491.61182 -0.078439787 -0.49701635 0.21420326 0.047493726 -491.61182 0 21100 -491.61182 -491.61182 -0.28071838 -0.20778455 -0.20625573 -0.42811486 -491.61182 0 21200 -491.61182 -491.61182 -0.0054731309 0.0073332141 -0.044485053 0.020732446 -491.61182 0 21290 -491.61182 -491.61182 -0.00010150681 -0.00011000938 -0.00011158402 -8.2927034e-05 -491.61182 0 Loop time of 5.4164 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 = -491.611796541 -491.611818614 -491.611818614 Force two-norm initial, final = 0.135304 2.33732e-07 Force max component initial, final = 0.0889689 8.83167e-08 Final line search alpha, max atom move = 1 8.83167e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0477 | 5.0477 | 5.0477 | 0.0 | 93.19 Neigh | 0.011957 | 0.011957 | 0.011957 | 0.0 | 0.22 Comm | 0.076871 | 0.076871 | 0.076871 | 0.0 | 1.42 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.02 Other | | 0.2788 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 21290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21290 -491.60221 -491.60221 20.508133 -107.75729 77.620096 91.661589 -491.60221 0 21300 -491.60223 -491.60223 1.5052481 1.0742114 4.1266388 -0.68510579 -491.60223 0 21400 -491.60223 -491.60223 -0.3021711 -1.0524089 0.3130318 -0.16713615 -491.60223 0 21500 -491.60223 -491.60223 0.29963682 -0.26583723 -0.2148433 1.379591 -491.60223 0 21600 -491.60223 -491.60223 0.021714484 0.11713796 -0.0045098559 -0.04748465 -491.60223 0 21700 -491.60223 -491.60223 0.0012068971 -0.015350991 -0.013467752 0.032439434 -491.60223 0 21800 -491.60223 -491.60223 -2.3744226e-06 3.9770938e-06 -1.9875347e-05 8.7749851e-06 -491.60223 0 21900 -491.60223 -491.60223 3.4513306e-08 4.734454e-08 5.3852887e-08 2.3424929e-09 -491.60223 0 21967 -491.60223 -491.60223 -3.5146943e-08 -7.9637896e-09 -4.6638107e-08 -5.0838934e-08 -491.60223 0 Loop time of 8.73342 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.602211513 -491.602232188 -491.602232188 Force two-norm initial, final = 0.130122 5.5872e-11 Force max component initial, final = 0.0852903 4.02387e-11 Final line search alpha, max atom move = 1 4.02387e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1866 | 8.1866 | 8.1866 | 0.0 | 93.74 Neigh | 0.036067 | 0.036067 | 0.036067 | 0.0 | 0.41 Comm | 0.095144 | 0.095144 | 0.095144 | 0.0 | 1.09 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0095875 | 0.0095875 | 0.0095875 | 0.0 | 0.11 Other | | 0.4056 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 21967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21967 -491.59295 -491.59295 19.828909 -102.97083 73.886366 88.571186 -491.59295 0 22000 -491.59297 -491.59297 -3.5290519 -1.5622912 -1.7887769 -7.2360877 -491.59297 0 22100 -491.59297 -491.59297 0.26426364 0.72170566 0.52547695 -0.4543917 -491.59297 0 22200 -491.59297 -491.59297 0.1184215 0.019827202 0.35480196 -0.019364678 -491.59297 0 22300 -491.59297 -491.59297 0.018905853 -0.0053059064 -0.016103752 0.078127217 -491.59297 0 22400 -491.59297 -491.59297 -0.00097371704 -0.0042509495 0.0021949912 -0.0008651928 -491.59297 0 22500 -491.59297 -491.59297 -7.3526677e-06 4.5732943e-06 -3.3652612e-06 -2.3266036e-05 -491.59297 0 22600 -491.59297 -491.59297 -6.968243e-08 -6.7666365e-08 -3.1148561e-08 -1.1023236e-07 -491.59297 0 22646 -491.59297 -491.59297 -7.1316384e-10 -5.2762544e-09 1.0360388e-08 -7.2236248e-09 -491.59297 0 Loop time of 8.78448 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 = -491.592954918 -491.592974138 -491.592974138 Force two-norm initial, final = 0.124722 1.40189e-11 Force max component initial, final = 0.0815027 8.20026e-12 Final line search alpha, max atom move = 1 8.20026e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1417 | 8.1417 | 8.1417 | 0.0 | 92.68 Neigh | 0.019795 | 0.019795 | 0.019795 | 0.0 | 0.23 Comm | 0.15314 | 0.15314 | 0.15314 | 0.0 | 1.74 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.02 Other | | 0.4681 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 22646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22646 -491.58405 -491.58405 19.091775 -98.055561 70.108165 85.222721 -491.58405 0 22700 -491.58407 -491.58407 1.7666077 1.8809841 0.31787988 3.1009592 -491.58407 0 22800 -491.58407 -491.58407 0.13879518 0.097207066 0.36293613 -0.043757642 -491.58407 0 22900 -491.58407 -491.58407 0.015330554 0.021508762 0.0018575246 0.022625374 -491.58407 0 23000 -491.58407 -491.58407 9.11493e-07 6.6220074e-05 1.0125954e-05 -7.3611549e-05 -491.58407 0 23100 -491.58407 -491.58407 -5.2233083e-08 -7.5355765e-08 1.7077435e-09 -8.3051229e-08 -491.58407 0 23200 -491.58407 -491.58407 6.5958204e-10 2.4888238e-08 -7.2768085e-09 -1.5632683e-08 -491.58407 0 23253 -491.58407 -491.58407 4.2862868e-09 5.7495064e-09 1.087046e-08 -3.7611061e-09 -491.58407 0 Loop time of 7.85015 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.584053215 -491.58407094 -491.58407094 Force two-norm initial, final = 0.119115 1.28961e-11 Force max component initial, final = 0.0776131 8.60409e-12 Final line search alpha, max atom move = 1 8.60409e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2912 | 7.2912 | 7.2912 | 0.0 | 92.88 Neigh | 0.019668 | 0.019668 | 0.019668 | 0.0 | 0.25 Comm | 0.17042 | 0.17042 | 0.17042 | 0.0 | 2.17 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0094602 | 0.0094602 | 0.0094602 | 0.0 | 0.12 Other | | 0.3591 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 23253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23253 -491.57553 -491.57553 18.300099 -93.01959 66.289027 81.630861 -491.57553 0 23300 -491.57555 -491.57555 -2.0437939 -1.791622 -1.8158877 -2.523872 -491.57555 0 23400 -491.57555 -491.57555 -0.83702111 -0.044695058 -0.91173135 -1.5546369 -491.57555 0 23500 -491.57555 -491.57555 -0.89228436 -0.98044361 -1.0152205 -0.68118903 -491.57555 0 23600 -491.57555 -491.57555 -0.40755192 0.40657226 -0.87775402 -0.75147401 -491.57555 0 23700 -491.57555 -491.57555 0.0017360064 -0.014270354 0.012700048 0.006778326 -491.57555 0 23800 -491.57555 -491.57555 0.00069064879 0.0011690763 0.00014770784 0.00075516223 -491.57555 0 23900 -491.57555 -491.57555 6.0765005e-06 2.8074589e-05 4.441576e-05 -5.4260848e-05 -491.57555 0 23957 -491.57555 -491.57555 -1.2549308e-07 -3.4718617e-06 3.2354124e-06 -1.4002992e-07 -491.57555 0 Loop time of 9.10323 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 = energy tolerance Energy initial, next-to-last, final = -491.575531309 -491.575547516 -491.575547516 Force two-norm initial, final = 0.113312 3.80683e-09 Force max component initial, final = 0.0736278 2.7482e-09 Final line search alpha, max atom move = 1 2.7482e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4142 | 8.4142 | 8.4142 | 0.0 | 92.43 Neigh | 0.028019 | 0.028019 | 0.028019 | 0.0 | 0.31 Comm | 0.20066 | 0.20066 | 0.20066 | 0.0 | 2.20 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.02 Other | | 0.4584 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23957 -491.56741 -491.56741 17.457146 -87.870968 62.43223 77.810177 -491.56741 0 24000 -491.56743 -491.56743 -3.3931455 -1.119246 -7.0090685 -2.0511221 -491.56743 0 24100 -491.56743 -491.56743 -0.03065961 -0.2356695 0.3079707 -0.16428003 -491.56743 0 24200 -491.56743 -491.56743 -0.01621515 -0.10472949 -0.015899824 0.071983869 -491.56743 0 24300 -491.56743 -491.56743 -0.0071081564 -0.015657603 0.0061475047 -0.011814371 -491.56743 0 24340 -491.56743 -491.56743 -0.00026862193 0.0038649647 -0.0050136863 0.00034285581 -491.56743 0 Loop time of 4.98918 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 = -491.567412561 -491.567427244 -491.567427244 Force two-norm initial, final = 0.107326 5.81251e-06 Force max component initial, final = 0.0695533 3.96848e-06 Final line search alpha, max atom move = 1 3.96848e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.68 | 4.68 | 4.68 | 0.0 | 93.80 Neigh | 0.032011 | 0.032011 | 0.032011 | 0.0 | 0.64 Comm | 0.081357 | 0.081357 | 0.081357 | 0.0 | 1.63 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.02 Other | | 0.1948 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 24340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24340 -491.55972 -491.55972 16.565906 -82.613729 58.535893 73.775556 -491.55972 0 24400 -491.55973 -491.55973 -0.6136114 -1.4827763 -0.88572563 0.52766771 -491.55973 0 24500 -491.55973 -491.55973 -0.60054945 -0.84316862 -0.38299838 -0.57548135 -491.55973 0 24600 -491.55973 -491.55973 0.078924722 0.1169023 0.059184043 0.060687824 -491.55973 0 24700 -491.55973 -491.55973 0.001521727 -0.0034721599 -0.0025359621 0.010573303 -491.55973 0 24800 -491.55973 -491.55973 2.1508814e-06 4.5885505e-06 4.2181885e-06 -2.3540948e-06 -491.55973 0 24820 -491.55973 -491.55973 2.6628318e-05 3.1744575e-05 2.2089394e-05 2.6050985e-05 -491.55973 0 Loop time of 6.1963 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 = -491.559718803 -491.559732119 -491.559732119 Force two-norm initial, final = 0.101164 3.73154e-08 Force max component initial, final = 0.0653926 2.51283e-08 Final line search alpha, max atom move = 1 2.51283e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6983 | 5.6983 | 5.6983 | 0.0 | 91.96 Neigh | 0.036099 | 0.036099 | 0.036099 | 0.0 | 0.58 Comm | 0.11623 | 0.11623 | 0.11623 | 0.0 | 1.88 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.02 Other | | 0.3444 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 24820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24820 -491.55247 -491.55247 17.582921 -77.044494 56.146446 73.646811 -491.55247 0 24900 -491.55248 -491.55248 0.34941676 -0.56316344 1.9545366 -0.34312292 -491.55248 0 25000 -491.55248 -491.55248 -0.014107569 -0.12074608 -0.03983677 0.11826015 -491.55248 0 25100 -491.55248 -491.55248 -0.070739062 -0.060412824 -0.0068910494 -0.14491331 -491.55248 0 25200 -491.55248 -491.55248 -0.00040133506 0.0063912429 -0.0085429697 0.00094772165 -491.55248 0 25300 -491.55248 -491.55248 5.3660626e-06 0.00015436944 -0.00015832889 2.0057634e-05 -491.55248 0 25400 -491.55248 -491.55248 1.5736536e-08 -3.5340096e-08 1.4926964e-07 -6.671993e-08 -491.55248 0 25475 -491.55248 -491.55248 6.778695e-08 1.7688348e-07 2.4201326e-08 2.2760417e-09 -491.55248 0 Loop time of 8.49772 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 = -491.552472561 -491.55248466 -491.55248466 Force two-norm initial, final = 0.0972372 1.41832e-10 Force max component initial, final = 0.0609849 1.40018e-10 Final line search alpha, max atom move = 1 1.40018e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9161 | 7.9161 | 7.9161 | 0.0 | 93.16 Neigh | 0.031944 | 0.031944 | 0.031944 | 0.0 | 0.38 Comm | 0.12633 | 0.12633 | 0.12633 | 0.0 | 1.49 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 0.02 Other | | 0.4216 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 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 : 25475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25475 -491.54569 -491.54569 13.646044 -74.21666 50.209641 64.945152 -491.54569 0 25500 -491.5457 -491.5457 0.74981997 -1.0858979 1.7041432 1.6312145 -491.5457 0 25600 -491.5457 -491.5457 0.075945443 0.23661631 0.143912 -0.15269199 -491.5457 0 25700 -491.5457 -491.5457 0.049630943 -0.048152665 0.1231376 0.073907892 -491.5457 0 25800 -491.5457 -491.5457 0.07339047 -0.099787863 0.26761838 0.052340893 -491.5457 0 25900 -491.5457 -491.5457 -0.019373526 -0.00589688 -0.019707082 -0.032516616 -491.5457 0 26000 -491.5457 -491.5457 -1.9687512e-05 -2.4605397e-05 -1.0535746e-05 -2.3921394e-05 -491.5457 0 26100 -491.5457 -491.5457 -2.6867903e-08 2.7367921e-07 1.8081036e-07 -5.3509328e-07 -491.5457 0 26132 -491.5457 -491.5457 5.5473351e-09 -3.3737557e-09 1.9309138e-08 7.066226e-10 -491.5457 0 Loop time of 8.50543 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 = -491.545693985 -491.545704223 -491.545704223 Force two-norm initial, final = 0.0893608 4.66823e-11 Force max component initial, final = 0.0587471 1.52843e-11 Final line search alpha, max atom move = 1 1.52843e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9917 | 7.9917 | 7.9917 | 0.0 | 93.96 Neigh | 0.023965 | 0.023965 | 0.023965 | 0.0 | 0.28 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 1.30 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.02 Other | | 0.3775 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26132 -491.5394 -491.5394 13.60479 -66.333632 46.662347 60.485653 -491.5394 0 26200 -491.53941 -491.53941 0.82495867 0.76048624 0.61108898 1.1033008 -491.53941 0 26300 -491.53941 -491.53941 0.56612745 0.40668188 0.46474592 0.82695456 -491.53941 0 26400 -491.53941 -491.53941 0.3082503 0.39791943 0.27631175 0.25051972 -491.53941 0 26500 -491.53941 -491.53941 -0.087415412 -0.026928273 -0.022361596 -0.21295637 -491.53941 0 26600 -491.53941 -491.53941 0.00024832074 0.0010080699 0.00052878349 -0.00079189119 -491.53941 0 26700 -491.53941 -491.53941 1.3248147e-05 1.0393e-05 1.6225041e-05 1.31264e-05 -491.53941 0 26800 -491.53941 -491.53941 -1.2577005e-08 1.7652481e-07 -1.9143962e-07 -2.2816201e-08 -491.53941 0 26832 -491.53941 -491.53941 1.4118717e-09 3.0125155e-09 -3.8406504e-09 5.06375e-09 -491.53941 0 Loop time of 9.05335 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.539397654 -491.539406489 -491.539406489 Force two-norm initial, final = 0.0817587 1.16758e-11 Force max component initial, final = 0.0525076 4.00828e-12 Final line search alpha, max atom move = 1 4.00828e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4672 | 8.4672 | 8.4672 | 0.0 | 93.53 Neigh | 0.036078 | 0.036078 | 0.036078 | 0.0 | 0.40 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 1.63 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.02 Other | | 0.401 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26832 -491.5336 -491.5336 12.553822 -60.738314 42.661767 55.738014 -491.5336 0 26900 -491.53361 -491.53361 2.5581406 5.0621813 2.4563961 0.15584435 -491.53361 0 27000 -491.53361 -491.53361 -0.10620814 0.12331455 0.26515308 -0.70709205 -491.53361 0 27100 -491.53361 -491.53361 -0.094431117 -0.12194618 9.8170588e-05 -0.16144534 -491.53361 0 27200 -491.53361 -491.53361 7.8045841e-05 -9.4770074e-05 0.00016277036 0.00016613724 -491.53361 0 27267 -491.53361 -491.53361 -1.6756972e-06 -9.3394424e-07 -2.3551509e-06 -1.7379964e-06 -491.53361 0 Loop time of 5.64289 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 = energy tolerance Energy initial, next-to-last, final = -491.533598646 -491.533606156 -491.533606156 Force two-norm initial, final = 0.0750282 2.52097e-09 Force max component initial, final = 0.0480789 1.86427e-09 Final line search alpha, max atom move = 1 1.86427e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2764 | 5.2764 | 5.2764 | 0.0 | 93.50 Neigh | 0.011732 | 0.011732 | 0.011732 | 0.0 | 0.21 Comm | 0.091231 | 0.091231 | 0.091231 | 0.0 | 1.62 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.02 Other | | 0.2624 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27267 -491.52831 -491.52831 10.486311 -57.461462 38.205518 50.714875 -491.52831 0 27300 -491.52832 -491.52832 0.44024548 2.020861 -1.8411709 1.1410463 -491.52832 0 27400 -491.52832 -491.52832 0.20195903 -0.55757344 0.92523504 0.2382155 -491.52832 0 27500 -491.52832 -491.52832 0.078714384 0.41952732 -0.047990114 -0.13539405 -491.52832 0 27600 -491.52832 -491.52832 0.049551585 -0.072188187 0.1081141 0.11272884 -491.52832 0 27700 -491.52832 -491.52832 -0.0011746825 -0.0016537245 -0.00073601998 -0.0011343029 -491.52832 0 27800 -491.52832 -491.52832 -1.7653361e-06 -4.2208199e-07 -2.621934e-06 -2.2519922e-06 -491.52832 0 27900 -491.52832 -491.52832 1.9427143e-07 4.5208235e-07 3.4539065e-07 -2.1465871e-07 -491.52832 0 27902 -491.52832 -491.52832 3.7136261e-08 -3.5047375e-08 1.2574548e-07 2.0710674e-08 -491.52832 0 Loop time of 8.20397 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.528312047 -491.528318312 -491.528318312 Force two-norm initial, final = 0.069186 3.10561e-10 Force max component initial, final = 0.0454854 9.9537e-11 Final line search alpha, max atom move = 1 9.9537e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6274 | 7.6274 | 7.6274 | 0.0 | 92.97 Neigh | 0.015925 | 0.015925 | 0.015925 | 0.0 | 0.19 Comm | 0.14005 | 0.14005 | 0.14005 | 0.0 | 1.71 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.01 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.02 Other | | 0.4188 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 27902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27902 -491.52355 -491.52355 10.342277 -49.391919 34.592183 45.826567 -491.52355 0 28000 -491.52356 -491.52356 0.014448549 0.0064534225 0.019269395 0.01762283 -491.52356 0 28100 -491.52356 -491.52356 0.00040912403 0.002236779 9.8320558e-05 -0.0011077274 -491.52356 0 28200 -491.52356 -491.52356 0.0005520832 0.0001866324 0.00095546606 0.00051415116 -491.52356 0 28300 -491.52356 -491.52356 1.4664482e-06 9.1163256e-07 7.7719952e-07 2.7105125e-06 -491.52356 0 28400 -491.52356 -491.52356 1.6182308e-08 2.4098899e-08 1.9479254e-08 4.9687714e-09 -491.52356 0 28431 -491.52356 -491.52356 2.3326477e-08 6.0202625e-08 5.9419007e-09 3.8349055e-09 -491.52356 0 Loop time of 6.84259 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 = -491.523552629 -491.523557742 -491.523557742 Force two-norm initial, final = 0.0612524 4.88489e-11 Force max component initial, final = 0.0390979 4.76566e-11 Final line search alpha, max atom move = 1 4.76566e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4131 | 6.4131 | 6.4131 | 0.0 | 93.72 Neigh | 0.027843 | 0.027843 | 0.027843 | 0.0 | 0.41 Comm | 0.13702 | 0.13702 | 0.13702 | 0.0 | 2.00 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.02 Other | | 0.2633 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28431 -491.51933 -491.51933 9.2046278 -43.615679 30.53613 40.693432 -491.51933 0 28500 -491.51933 -491.51933 0.43706783 1.7225878 -1.4768656 1.0654813 -491.51933 0 28600 -491.51933 -491.51933 -0.0037671216 0.022390861 0.014064623 -0.047756849 -491.51933 0 28700 -491.51933 -491.51933 -2.9289149e-05 -0.00038488444 0.00030034363 -3.3266331e-06 -491.51933 0 28800 -491.51933 -491.51933 -1.479098e-07 4.3956365e-06 5.1840312e-07 -5.357769e-06 -491.51933 0 28900 -491.51933 -491.51933 7.1080372e-09 8.1340207e-09 -1.6686648e-09 1.4858756e-08 -491.51933 0 29000 -491.51933 -491.51933 -3.600686e-09 3.2772112e-09 -7.4288934e-09 -6.6503759e-09 -491.51933 0 29100 -491.51933 -491.51933 1.7950769e-09 -3.4718536e-09 6.5357208e-09 2.3213635e-09 -491.51933 0 29105 -491.51933 -491.51933 3.5470686e-10 -1.9289832e-10 2.2532038e-09 -9.9618493e-10 -491.51933 0 Loop time of 8.74396 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.519329545 -491.519333607 -491.519333607 Force two-norm initial, final = 0.0542151 3.01873e-12 Force max component initial, final = 0.0345257 1.78361e-12 Final line search alpha, max atom move = 1 1.78361e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2343 | 8.2343 | 8.2343 | 0.0 | 94.17 Neigh | 0.027881 | 0.027881 | 0.027881 | 0.0 | 0.32 Comm | 0.14414 | 0.14414 | 0.14414 | 0.0 | 1.65 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.02 Other | | 0.3358 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 29105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29105 -491.51565 -491.51565 8.0444424 -37.792713 26.466228 35.459813 -491.51565 0 29200 -491.51566 -491.51566 0.10481517 0.056189818 -0.003782958 0.26203865 -491.51566 0 29300 -491.51566 -491.51566 0.0092298141 0.01017957 0.038458929 -0.020949057 -491.51566 0 29400 -491.51566 -491.51566 0.00016696731 -0.00044598521 0.0016533109 -0.0007064238 -491.51566 0 29500 -491.51566 -491.51566 7.3462659e-08 -2.1378127e-06 -2.2080217e-06 4.5662224e-06 -491.51566 0 29600 -491.51566 -491.51566 -6.322997e-08 -1.323208e-07 1.0058675e-08 -6.7427788e-08 -491.51566 0 29658 -491.51566 -491.51566 -8.9279371e-10 2.0117175e-09 -3.8534046e-09 -8.36694e-10 -491.51566 0 Loop time of 7.17572 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.515652939 -491.515656062 -491.515656062 Force two-norm initial, final = 0.0470993 4.34263e-12 Force max component initial, final = 0.0299165 3.05032e-12 Final line search alpha, max atom move = 1 3.05032e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.603 | 6.603 | 6.603 | 0.0 | 92.02 Neigh | 0.036189 | 0.036189 | 0.036189 | 0.0 | 0.50 Comm | 0.16144 | 0.16144 | 0.16144 | 0.0 | 2.25 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.02 Other | | 0.3737 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 29658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29658 -491.51253 -491.51253 6.8648256 -31.929737 22.384633 30.139581 -491.51253 0 29700 -491.51253 -491.51253 -0.80150765 -2.2420057 0.13812555 -0.30064282 -491.51253 0 29800 -491.51253 -491.51253 0.001268999 0.05486058 0.32639871 -0.37745229 -491.51253 0 29900 -491.51253 -491.51253 0.0011980278 0.0028772207 0.0082833357 -0.0075664731 -491.51253 0 30000 -491.51253 -491.51253 -0.0029758471 -0.002942779 -0.0001211965 -0.0058635659 -491.51253 0 30100 -491.51253 -491.51253 1.4344096e-07 2.7786729e-07 2.8732367e-07 -1.3486808e-07 -491.51253 0 30200 -491.51253 -491.51253 1.2865216e-08 -1.5699518e-08 2.3290293e-08 3.1004873e-08 -491.51253 0 30245 -491.51253 -491.51253 -2.6334096e-09 -2.858623e-09 -2.5884318e-09 -2.4531741e-09 -491.51253 0 Loop time of 7.5644 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.512531559 -491.512533863 -491.512533863 Force two-norm initial, final = 0.0399174 4.839e-12 Force max component initial, final = 0.0252755 2.26291e-12 Final line search alpha, max atom move = 1 2.26291e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1002 | 7.1002 | 7.1002 | 0.0 | 93.86 Neigh | 0.015928 | 0.015928 | 0.015928 | 0.0 | 0.21 Comm | 0.10219 | 0.10219 | 0.10219 | 0.0 | 1.35 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.02 Other | | 0.3446 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 30245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30245 -491.50997 -491.50997 7.6284798 -25.907265 23.002495 25.79021 -491.50997 0 30300 -491.50997 -491.50997 0.35478566 -0.48448393 0.48626812 1.0625728 -491.50997 0 30400 -491.50997 -491.50997 0.1981797 0.17575893 0.64804706 -0.22926689 -491.50997 0 30500 -491.50997 -491.50997 0.026263419 0.12202871 -0.046481629 0.0032431793 -491.50997 0 30596 -491.50997 -491.50997 0.0014836035 0.0024466759 0.00088545263 0.001118682 -491.50997 0 Loop time of 4.52406 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.509973203 -491.509974878 -491.509974878 Force two-norm initial, final = 0.0349228 2.68932e-06 Force max component initial, final = 0.0205082 1.93682e-06 Final line search alpha, max atom move = 1 1.93682e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.252 | 4.252 | 4.252 | 0.0 | 93.99 Neigh | 0.003824 | 0.003824 | 0.003824 | 0.0 | 0.08 Comm | 0.10185 | 0.10185 | 0.10185 | 0.0 | 2.25 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.02 Other | | 0.1655 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 30596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30596 -491.50798 -491.50798 4.4555712 -20.105375 14.180272 19.291817 -491.50798 0 30600 -491.50798 -491.50798 1.0535085 -6.3900206 1.2110474 8.3394989 -491.50798 0 30700 -491.50799 -491.50799 -0.044976394 0.093326878 0.44236407 -0.67062013 -491.50799 0 30800 -491.50799 -491.50799 0.025683604 -0.072383918 0.043985614 0.10544912 -491.50799 0 30900 -491.50799 -491.50799 -0.010943807 0.028458854 -0.14528016 0.083989887 -491.50799 0 31000 -491.50799 -491.50799 -7.5486719e-05 -0.0009265002 0.00023818928 0.00046185075 -491.50799 0 31100 -491.50799 -491.50799 4.2728098e-08 2.4341164e-08 5.9497623e-08 4.4345507e-08 -491.50799 0 31139 -491.50799 -491.50799 1.4758234e-08 1.6927766e-08 1.1740651e-08 1.5606285e-08 -491.50799 0 Loop time of 7.00563 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 = -491.507984098 -491.50798515 -491.50798515 Force two-norm initial, final = 0.0254042 2.28087e-11 Force max component initial, final = 0.0159155 1.34002e-11 Final line search alpha, max atom move = 1 1.34002e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5497 | 6.5497 | 6.5497 | 0.0 | 93.49 Neigh | 0.0038569 | 0.0038569 | 0.0038569 | 0.0 | 0.06 Comm | 0.13821 | 0.13821 | 0.13821 | 0.0 | 1.97 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.013323 | 0.013323 | 0.013323 | 0.0 | 0.19 Other | | 0.3002 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 31139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31139 -491.50657 -491.50657 3.2346539 -14.164418 10.075042 13.793337 -491.50657 0 31200 -491.50657 -491.50657 0.34548895 -0.67656878 0.64122859 1.071807 -491.50657 0 31300 -491.50657 -491.50657 -0.047820316 -0.04667179 -0.075308009 -0.021481149 -491.50657 0 31400 -491.50657 -491.50657 -0.0013294908 0.0089154905 -0.00374614 -0.0091578228 -491.50657 0 31500 -491.50657 -491.50657 -0.0003734919 -0.00036153394 -0.00038341708 -0.00037552468 -491.50657 0 31568 -491.50657 -491.50657 3.2032971e-08 2.8909892e-08 3.3285273e-08 3.390375e-08 -491.50657 0 Loop time of 5.54097 on 1 procs for 429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.506568111 -491.506568742 -491.506568742 Force two-norm initial, final = 0.0181229 5.90702e-11 Force max component initial, final = 0.0112126 2.68384e-11 Final line search alpha, max atom move = 1 2.68384e-11 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1681 | 5.1681 | 5.1681 | 0.0 | 93.27 Neigh | 0.012039 | 0.012039 | 0.012039 | 0.0 | 0.22 Comm | 0.094243 | 0.094243 | 0.094243 | 0.0 | 1.70 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.02 Other | | 0.2655 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 31568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31568 -491.50573 -491.50573 2.0080645 -8.2071075 5.9670689 8.2642321 -491.50573 0 31600 -491.50573 -491.50573 -0.56786219 -0.2499374 -1.2641738 -0.18947535 -491.50573 0 31700 -491.50573 -491.50573 -0.15708833 -0.064183706 -0.27150144 -0.13557985 -491.50573 0 31800 -491.50573 -491.50573 -0.0048695229 0.000505542 -0.013615055 -0.0014990558 -491.50573 0 31900 -491.50573 -491.50573 -3.1997563e-05 9.4692243e-06 -1.8845679e-06 -0.00010357735 -491.50573 0 32000 -491.50573 -491.50573 7.3919466e-08 6.3587844e-08 1.6112344e-07 -2.9528898e-09 -491.50573 0 32020 -491.50573 -491.50573 3.002507e-08 2.3859715e-08 -2.0161579e-08 8.6377075e-08 -491.50573 0 Loop time of 5.80623 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 = -491.505728563 -491.505728913 -491.505728913 Force two-norm initial, final = 0.0108906 7.46546e-11 Force max component initial, final = 0.00654203 6.83767e-11 Final line search alpha, max atom move = 1 6.83767e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3889 | 5.3889 | 5.3889 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10012 | 0.10012 | 0.10012 | 0.0 | 1.72 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.02 Other | | 0.316 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 32020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32020 -491.50547 -491.50547 0.77736274 -2.24229 1.8573891 2.716989 -491.50547 0 32100 -491.50547 -491.50547 0.0088982041 -0.0034983439 -0.089831686 0.12002464 -491.50547 0 32200 -491.50547 -491.50547 0.00075178901 0.00084925167 0.0042715964 -0.0028654811 -491.50547 0 32300 -491.50547 -491.50547 4.6909094e-06 -5.4799e-06 3.325395e-05 -1.3701321e-05 -491.50547 0 32400 -491.50547 -491.50547 -1.0435082e-08 -2.8799958e-07 3.0873539e-07 -5.2041051e-08 -491.50547 0 32500 -491.50547 -491.50547 -1.317614e-08 -2.8443513e-09 -2.3682713e-08 -1.3001355e-08 -491.50547 0 32569 -491.50547 -491.50547 2.0262486e-08 2.3796239e-08 3.3727541e-08 3.2636787e-09 -491.50547 0 Loop time of 7.06423 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 = -491.505467351 -491.505467565 -491.505467565 Force two-norm initial, final = 0.0041311 3.30621e-11 Force max component initial, final = 0.00215079 2.6699e-11 Final line search alpha, max atom move = 1 2.6699e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5724 | 6.5724 | 6.5724 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11058 | 0.11058 | 0.11058 | 0.0 | 1.57 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.02 Other | | 0.3798 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 32569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32569 -491.50579 -491.50579 -0.45441432 3.7236637 -2.2520948 -2.8348118 -491.50579 0 32600 -491.50579 -491.50579 0.7016447 0.63134828 1.1870049 0.28658095 -491.50579 0 32700 -491.50579 -491.50579 0.28774852 0.34964607 0.60720203 -0.093602549 -491.50579 0 32800 -491.50579 -491.50579 0.15062405 0.17790753 0.2082793 0.065685317 -491.50579 0 32900 -491.50579 -491.50579 0.0022854173 0.0056549325 0.0050603154 -0.0038589959 -491.50579 0 33000 -491.50579 -491.50579 -1.4115984e-07 3.3530532e-06 3.1636118e-06 -6.9401445e-06 -491.50579 0 33100 -491.50579 -491.50579 4.8779205e-10 -6.2576813e-09 8.4953527e-10 6.8715222e-09 -491.50579 0 33189 -491.50579 -491.50579 -4.8245957e-10 -3.6373444e-09 5.5890558e-11 2.1340751e-09 -491.50579 0 Loop time of 7.97569 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 = -491.505785019 -491.505785241 -491.505785241 Force two-norm initial, final = 0.00493422 4.60888e-12 Force max component initial, final = 0.00294769 2.87935e-12 Final line search alpha, max atom move = 1 2.87935e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.49 | 7.49 | 7.49 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13398 | 0.13398 | 0.13398 | 0.0 | 1.68 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.02 Other | | 0.3501 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 33189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33189 -491.50668 -491.50668 -1.684233 9.6843962 -6.35949 -8.3776051 -491.50668 0 33200 -491.50668 -491.50668 -1.0675649 -2.4819687 -4.3722494 3.6515234 -491.50668 0 33300 -491.50668 -491.50668 0.21124557 -0.0030182575 -0.042808358 0.67956332 -491.50668 0 33400 -491.50668 -491.50668 0.12513304 0.17069604 0.13160148 0.073101606 -491.50668 0 33500 -491.50668 -491.50668 -0.00063946612 0.0091911235 0.003761387 -0.014870909 -491.50668 0 33600 -491.50668 -491.50668 4.4394598e-06 2.4009307e-05 0.00046217343 -0.00047286436 -491.50668 0 33700 -491.50668 -491.50668 3.3681644e-08 4.181714e-08 5.1078804e-08 8.1489877e-09 -491.50668 0 33800 -491.50668 -491.50668 -5.3792966e-09 -8.21752e-10 -3.0081031e-09 -1.2308035e-08 -491.50668 0 33836 -491.50668 -491.50668 -4.6125853e-09 -4.1406291e-09 -3.4919067e-09 -6.2052202e-09 -491.50668 0 Loop time of 8.35069 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 = -491.506680757 -491.50668113 -491.50668113 Force two-norm initial, final = 0.0118458 7.49954e-12 Force max component initial, final = 0.00766626 4.91211e-12 Final line search alpha, max atom move = 1 4.91211e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7363 | 7.7363 | 7.7363 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20225 | 0.20225 | 0.20225 | 0.0 | 2.42 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.02 Other | | 0.4105 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 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 : 33836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33836 -491.50815 -491.50815 -0.95094849 15.759838 -5.7578708 -12.854813 -491.50815 0 33900 -491.50815 -491.50815 0.066925484 0.71636746 -0.51755533 0.0019643236 -491.50815 0 34000 -491.50815 -491.50815 0.1601504 -0.2420387 0.26604445 0.45644545 -491.50815 0 34100 -491.50815 -491.50815 0.15391969 0.19891335 0.17941654 0.083429176 -491.50815 0 34200 -491.50815 -491.50815 0.0023395275 0.0021778341 0.0025308651 0.0023098832 -491.50815 0 34300 -491.50815 -491.50815 -4.4005309e-08 -1.6760233e-06 -4.1088729e-06 5.6528802e-06 -491.50815 0 34400 -491.50815 -491.50815 1.8151129e-09 -4.8206284e-08 6.4952352e-08 -1.1300729e-08 -491.50815 0 34500 -491.50815 -491.50815 8.645299e-09 1.2339095e-09 1.6014301e-08 8.6876862e-09 -491.50815 0 34566 -491.50815 -491.50815 -5.680247e-09 -4.6317301e-09 -8.840181e-09 -3.5688298e-09 -491.50815 0 Loop time of 9.42221 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 = -491.508153107 -491.508153757 -491.508153757 Force two-norm initial, final = 0.0173563 9.01194e-12 Force max component initial, final = 0.0124756 6.99797e-12 Final line search alpha, max atom move = 1 6.99797e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.789 | 8.789 | 8.789 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14934 | 0.14934 | 0.14934 | 0.0 | 1.58 Output | 0.012614 | 0.012614 | 0.012614 | 0.0 | 0.13 Modify | 0.0096681 | 0.0096681 | 0.0096681 | 0.0 | 0.10 Other | | 0.4616 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34566 -491.5102 -491.5102 -4.1312336 21.566646 -14.575426 -19.384921 -491.5102 0 34600 -491.5102 -491.5102 1.1509423 1.4136605 1.7732608 0.2659054 -491.5102 0 34700 -491.5102 -491.5102 -0.074653702 -0.13751119 -0.14365211 0.057202194 -491.5102 0 34800 -491.5102 -491.5102 0.011412178 0.018894966 0.01181354 0.003528028 -491.5102 0 34900 -491.5102 -491.5102 -0.0012294048 -0.00085347875 -0.0018117877 -0.001022948 -491.5102 0 35000 -491.5102 -491.5102 -4.4970061e-08 -5.3063648e-08 -3.0922087e-08 -5.0924447e-08 -491.5102 0 35086 -491.5102 -491.5102 2.7391915e-08 4.5185368e-08 1.208378e-08 2.4906598e-08 -491.5102 0 Loop time of 6.73103 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.510198077 -491.510199181 -491.510199181 Force two-norm initial, final = 0.0263634 4.30303e-11 Force max component initial, final = 0.0170723 3.57687e-11 Final line search alpha, max atom move = 1 3.57687e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.204 | 6.204 | 6.204 | 0.0 | 92.17 Neigh | 0.016398 | 0.016398 | 0.016398 | 0.0 | 0.24 Comm | 0.15679 | 0.15679 | 0.15679 | 0.0 | 2.33 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.02 Other | | 0.3525 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 35086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35086 -491.51281 -491.51281 -5.3369746 27.473396 -18.665156 -24.819164 -491.51281 0 35100 -491.51281 -491.51281 6.1192666 7.1609502 2.6343815 8.562468 -491.51281 0 35200 -491.51281 -491.51281 -0.29120246 -0.24922985 0.12799362 -0.75237115 -491.51281 0 35300 -491.51281 -491.51281 -0.046140965 -0.15203019 -0.017226119 0.030833412 -491.51281 0 35400 -491.51281 -491.51281 0.0026551313 0.003479656 0.0014408146 0.0030449232 -491.51281 0 35500 -491.51281 -491.51281 -2.4056286e-07 -1.011061e-06 -9.8931875e-07 1.2786912e-06 -491.51281 0 35600 -491.51281 -491.51281 -9.4180557e-09 -1.4743299e-08 -3.6632005e-09 -9.8476677e-09 -491.51281 0 35669 -491.51281 -491.51281 -1.1833524e-09 2.1643617e-09 -1.1943509e-09 -4.5200681e-09 -491.51281 0 Loop time of 7.51955 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.512810547 -491.512812223 -491.512812223 Force two-norm initial, final = 0.0336153 7.49354e-12 Force max component initial, final = 0.0217481 3.57812e-12 Final line search alpha, max atom move = 1 3.57812e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9916 | 6.9916 | 6.9916 | 0.0 | 92.98 Neigh | 0.016077 | 0.016077 | 0.016077 | 0.0 | 0.21 Comm | 0.15881 | 0.15881 | 0.15881 | 0.0 | 2.11 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.02 Other | | 0.3516 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35669 -491.51598 -491.51598 -6.5286093 33.349382 -22.745126 -30.190084 -491.51598 0 35700 -491.51599 -491.51599 0.20083658 4.5427559 -3.3805128 -0.55973336 -491.51599 0 35800 -491.51599 -491.51599 0.21588411 -0.11568627 0.00035640699 0.7629822 -491.51599 0 35900 -491.51599 -491.51599 -0.00027335852 -0.0012871344 0.011903855 -0.011436796 -491.51599 0 36000 -491.51599 -491.51599 -0.00051101026 -0.00062369899 -0.00079613523 -0.00011319657 -491.51599 0 36100 -491.51599 -491.51599 -3.1340962e-07 -4.648345e-07 -6.4267073e-08 -4.1112728e-07 -491.51599 0 36200 -491.51599 -491.51599 5.1162851e-09 4.4899978e-08 -5.1763129e-09 -2.4374809e-08 -491.51599 0 36222 -491.51599 -491.51599 3.628662e-09 -2.2857567e-09 1.7681439e-08 -4.5096964e-09 -491.51599 0 Loop time of 7.15477 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.515984244 -491.515986624 -491.515986624 Force two-norm initial, final = 0.0408253 1.59529e-11 Force max component initial, final = 0.0263995 1.39967e-11 Final line search alpha, max atom move = 1 1.39967e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6603 | 6.6603 | 6.6603 | 0.0 | 93.09 Neigh | 0.02402 | 0.02402 | 0.02402 | 0.0 | 0.34 Comm | 0.17348 | 0.17348 | 0.17348 | 0.0 | 2.42 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.02 Other | | 0.2955 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 36222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36222 -491.51971 -491.51971 -7.7030856 39.188126 -26.813344 -35.484039 -491.51971 0 36300 -491.51971 -491.51971 0.040072339 0.0084061671 0.074232687 0.037578162 -491.51971 0 36400 -491.51971 -491.51971 -0.0044936758 -0.0029656338 -0.0061433919 -0.0043720016 -491.51971 0 36500 -491.51971 -491.51971 6.9410477e-05 -0.0022147627 0.0029173864 -0.00049439229 -491.51971 0 36600 -491.51971 -491.51971 8.2405883e-08 7.0689403e-07 3.5617174e-08 -4.9529356e-07 -491.51971 0 36700 -491.51971 -491.51971 -2.8797246e-08 -5.7182004e-10 -8.993427e-08 4.1143526e-09 -491.51971 0 36745 -491.51971 -491.51971 -9.2767117e-09 -1.6616955e-08 -5.7665118e-09 -5.4466685e-09 -491.51971 0 Loop time of 6.74463 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.519711534 -491.519714743 -491.519714743 Force two-norm initial, final = 0.0479776 1.97653e-11 Force max component initial, final = 0.0310213 1.31538e-11 Final line search alpha, max atom move = 1 1.31538e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2143 | 6.2143 | 6.2143 | 0.0 | 92.14 Neigh | 0.036342 | 0.036342 | 0.036342 | 0.0 | 0.54 Comm | 0.14899 | 0.14899 | 0.14899 | 0.0 | 2.21 Output | 0.012519 | 0.012519 | 0.012519 | 0.0 | 0.19 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.02 Other | | 0.3314 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 36745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36745 -491.52398 -491.52398 -8.8573418 44.98309 -30.867773 -40.687343 -491.52398 0 36800 -491.52399 -491.52399 0.34086907 0.45800853 0.57157626 -0.0069775663 -491.52399 0 36900 -491.52399 -491.52399 0.047203909 0.10797227 -0.023291533 0.056930989 -491.52399 0 36982 -491.52399 -491.52399 2.2467664e-05 0.0001799751 -1.0345637e-05 -0.00010222647 -491.52399 0 Loop time of 3.07495 on 1 procs for 237 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 = -491.523983398 -491.523987554 -491.523987554 Force two-norm initial, final = 0.055059 4.81822e-07 Force max component initial, final = 0.0356085 1.42465e-07 Final line search alpha, max atom move = 1 1.42465e-07 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8741 | 2.8741 | 2.8741 | 0.0 | 93.47 Neigh | 0.036206 | 0.036206 | 0.036206 | 0.0 | 1.18 Comm | 0.062284 | 0.062284 | 0.062284 | 0.0 | 2.03 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.02 Other | | 0.1018 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 36982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36982 -491.52879 -491.52879 -9.9882811 50.727842 -34.906325 -45.786361 -491.52879 0 37000 -491.52879 -491.52879 0.46642433 0.15157685 0.68927527 0.55842086 -491.52879 0 37100 -491.52879 -491.52879 0.0039456433 0.063927309 0.14062696 -0.19271734 -491.52879 0 37200 -491.52879 -491.52879 0.16233091 0.13565119 0.26056933 0.090772226 -491.52879 0 37300 -491.52879 -491.52879 -0.0045407359 0.001678038 -0.0083097612 -0.0069904847 -491.52879 0 37400 -491.52879 -491.52879 7.4780472e-05 0.00010348012 0.00012456597 -3.7046763e-06 -491.52879 0 37500 -491.52879 -491.52879 1.6500719e-08 4.642469e-09 2.6257161e-08 1.8602528e-08 -491.52879 0 37554 -491.52879 -491.52879 2.1925303e-09 8.4056836e-09 2.9103973e-09 -4.73849e-09 -491.52879 0 Loop time of 7.39367 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.528789417 -491.528794632 -491.528794632 Force two-norm initial, final = 0.0620575 1.36927e-11 Force max component initial, final = 0.0401558 6.65372e-12 Final line search alpha, max atom move = 1 6.65372e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9266 | 6.9266 | 6.9266 | 0.0 | 93.68 Neigh | 0.028004 | 0.028004 | 0.028004 | 0.0 | 0.38 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 1.81 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.02 Other | | 0.3039 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37554 -491.53412 -491.53412 -10.127907 58.755254 -38.501935 -50.63704 -491.53412 0 37600 -491.53413 -491.53413 1.1374841 -1.7916114 5.0348968 0.16916687 -491.53413 0 37700 -491.53413 -491.53413 -0.030182501 -0.066100786 -0.048145123 0.023698407 -491.53413 0 37800 -491.53413 -491.53413 0.0033689011 -0.003179058 0.022959667 -0.0096739052 -491.53413 0 37900 -491.53413 -491.53413 4.7013214e-05 0.00041265023 -0.00021838847 -5.3222114e-05 -491.53413 0 37995 -491.53413 -491.53413 -1.2060541e-08 -1.793758e-08 -6.5008342e-09 -1.174321e-08 -491.53413 0 Loop time of 5.73386 on 1 procs for 441 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 = -491.534120724 -491.534127095 -491.534127095 Force two-norm initial, final = 0.0699605 4.47029e-11 Force max component initial, final = 0.04651 1.41988e-11 Final line search alpha, max atom move = 1 1.41988e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3082 | 5.3082 | 5.3082 | 0.0 | 92.58 Neigh | 0.028007 | 0.028007 | 0.028007 | 0.0 | 0.49 Comm | 0.099501 | 0.099501 | 0.099501 | 0.0 | 1.74 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.02 Other | | 0.297 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37995 -491.53996 -491.53996 -12.1843 62.000333 -42.935041 -55.618192 -491.53996 0 38000 -491.53997 -491.53997 -14.249689 -9.9063892 -27.370767 -5.4719119 -491.53997 0 38100 -491.53997 -491.53997 1.4434197 1.2686889 1.1517453 1.909825 -491.53997 0 38200 -491.53997 -491.53997 0.03536908 -0.18052534 0.16977923 0.11685336 -491.53997 0 38300 -491.53997 -491.53997 -0.0037759214 -0.072413679 -0.069629185 0.1307151 -491.53997 0 38400 -491.53997 -491.53997 -0.007996911 0.01208602 -0.037147317 0.0010705645 -491.53997 0 38500 -491.53997 -491.53997 -0.00011006483 -8.2132117e-05 -0.00012837902 -0.00011968337 -491.53997 0 38600 -491.53997 -491.53997 -3.2756555e-08 -1.6427202e-08 -1.3080545e-08 -6.8761917e-08 -491.53997 0 38678 -491.53997 -491.53997 -9.3932646e-09 -7.6103636e-09 -1.1677962e-08 -8.8914683e-09 -491.53997 0 Loop time of 8.87577 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 = -491.539961148 -491.539968767 -491.539968767 Force two-norm initial, final = 0.0757422 2.05063e-11 Force max component initial, final = 0.0490785 9.24415e-12 Final line search alpha, max atom move = 1 9.24415e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3234 | 8.3234 | 8.3234 | 0.0 | 93.78 Neigh | 0.052251 | 0.052251 | 0.052251 | 0.0 | 0.59 Comm | 0.12584 | 0.12584 | 0.12584 | 0.0 | 1.42 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.02 Other | | 0.3725 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 38678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38678 -491.5463 -491.5463 -13.226534 67.553767 -46.912476 -60.320893 -491.5463 0 38700 -491.5463 -491.5463 0.62733213 0.84044472 0.35132802 0.69022366 -491.5463 0 38800 -491.5463 -491.5463 0.05497683 -0.48004718 0.44628088 0.19869678 -491.5463 0 38900 -491.5463 -491.5463 0.0083919714 0.0091571869 0.0069255345 0.0090931928 -491.5463 0 39000 -491.5463 -491.5463 0.00023378619 0.0011436931 -0.00065261215 0.00021027756 -491.5463 0 39100 -491.5463 -491.5463 -5.7841459e-08 1.4248043e-08 2.9597436e-08 -2.1736986e-07 -491.5463 0 39200 -491.5463 -491.5463 4.4425472e-09 6.5593244e-09 1.6644006e-09 5.1039165e-09 -491.5463 0 39248 -491.5463 -491.5463 -5.3362404e-10 -1.6454213e-09 -4.2966104e-09 4.3411596e-09 -491.5463 0 Loop time of 7.37042 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.546295904 -491.546304848 -491.546304848 Force two-norm initial, final = 0.0824213 5.9561e-12 Force max component initial, final = 0.0534741 3.43639e-12 Final line search alpha, max atom move = 1 3.43639e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8098 | 6.8098 | 6.8098 | 0.0 | 92.39 Neigh | 0.040121 | 0.040121 | 0.040121 | 0.0 | 0.54 Comm | 0.15013 | 0.15013 | 0.15013 | 0.0 | 2.04 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.02 Other | | 0.3689 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39248 -491.55311 -491.55311 -13.261403 75.385082 -50.43667 -64.73262 -491.55311 0 39300 -491.55312 -491.55312 -2.8955246 0.66995448 -0.44455614 -8.9119721 -491.55312 0 39400 -491.55312 -491.55312 -0.017207764 0.16609526 -0.17484006 -0.042878493 -491.55312 0 39500 -491.55312 -491.55312 -0.026604501 0.036162043 -0.12858229 0.012606742 -491.55312 0 39600 -491.55312 -491.55312 0.0019112821 -0.022512624 0.022208936 0.0060375344 -491.55312 0 39700 -491.55312 -491.55312 -0.0014893048 -0.0011118048 -0.001485914 -0.0018701956 -491.55312 0 39800 -491.55312 -491.55312 7.7237558e-06 -6.3183156e-06 -1.620743e-06 3.1110326e-05 -491.55312 0 39900 -491.55312 -491.55312 1.6922639e-07 7.8714272e-08 3.7359306e-07 5.5371838e-08 -491.55312 0 40000 -491.55312 -491.55312 -2.6836109e-08 -7.8230553e-09 -1.7498519e-08 -5.5186753e-08 -491.55312 0 40029 -491.55312 -491.55312 -1.7467532e-08 -3.8245782e-08 -1.0302064e-08 -3.8547499e-09 -491.55312 0 Loop time of 10.0914 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 = -491.553110582 -491.553120927 -491.553120927 Force two-norm initial, final = 0.0899776 3.29833e-11 Force max component initial, final = 0.0596727 3.02733e-11 Final line search alpha, max atom move = 1 3.02733e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.368 | 9.368 | 9.368 | 0.0 | 92.83 Neigh | 0.035835 | 0.035835 | 0.035835 | 0.0 | 0.36 Comm | 0.1723 | 0.1723 | 0.1723 | 0.0 | 1.71 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 0.02 Other | | 0.5132 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 40029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40029 -491.56039 -491.56039 -19.147841 77.957177 -57.882992 -77.51771 -491.56039 0 40100 -491.5604 -491.5604 -0.44495549 -0.21837357 0.89298538 -2.0094783 -491.5604 0 40200 -491.5604 -491.5604 1.0253804 0.17356348 1.4215082 1.4810696 -491.5604 0 40300 -491.5604 -491.5604 0.27418518 0.11295923 0.29080967 0.41878665 -491.5604 0 40400 -491.5604 -491.5604 -0.0027983739 0.12773753 -0.056999117 -0.079133534 -491.5604 0 40500 -491.5604 -491.5604 -0.00020231333 0.0023026339 -0.0037204458 0.00081087196 -491.5604 0 40600 -491.5604 -491.5604 5.0063557e-06 1.3891825e-06 4.346912e-06 9.2829727e-06 -491.5604 0 40700 -491.5604 -491.5604 -4.9507057e-08 -4.3683237e-08 -4.9486905e-08 -5.5351028e-08 -491.5604 0 40726 -491.5604 -491.5604 6.3047069e-09 -2.0718495e-08 1.3580225e-08 2.605239e-08 -491.5604 0 Loop time of 9.01649 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 = -491.560388367 -491.56040105 -491.56040105 Force two-norm initial, final = 0.100191 3.15958e-11 Force max component initial, final = 0.0617083 2.06224e-11 Final line search alpha, max atom move = 1 2.06224e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4188 | 8.4188 | 8.4188 | 0.0 | 93.37 Neigh | 0.040024 | 0.040024 | 0.040024 | 0.0 | 0.44 Comm | 0.1353 | 0.1353 | 0.1353 | 0.0 | 1.50 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.02 Other | | 0.4205 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 40726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40726 -491.56811 -491.56811 -16.158208 83.694323 -58.711838 -73.457108 -491.56811 0 40800 -491.56812 -491.56812 -0.13112316 -0.54679344 0.26362401 -0.11020006 -491.56812 0 40900 -491.56812 -491.56812 0.094423035 0.14360182 0.084532927 0.055134356 -491.56812 0 40956 -491.56812 -491.56812 -0.03426275 -0.055763925 0.049409769 -0.096434094 -491.56812 0 Loop time of 3.02144 on 1 procs for 230 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.568110746 -491.568124009 -491.568124009 Force two-norm initial, final = 0.101654 9.81721e-05 Force max component initial, final = 0.0662489 7.63339e-05 Final line search alpha, max atom move = 1 7.63339e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.758 | 2.758 | 2.758 | 0.0 | 91.28 Neigh | 0.052171 | 0.052171 | 0.052171 | 0.0 | 1.73 Comm | 0.045543 | 0.045543 | 0.045543 | 0.0 | 1.51 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.012713 | 0.012713 | 0.012713 | 0.0 | 0.42 Other | | 0.1529 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 40956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40956 -491.57626 -491.57626 -14.144397 94.005723 -62.381153 -74.057762 -491.57626 0 41000 -491.57627 -491.57627 -1.0124519 -4.993947 0.92334186 1.0332494 -491.57627 0 41100 -491.57627 -491.57627 -0.3467036 0.5675087 -1.3634222 -0.24419733 -491.57627 0 41200 -491.57627 -491.57627 -0.35004023 -0.82431153 -0.18220427 -0.043604894 -491.57627 0 41300 -491.57627 -491.57627 -0.022226483 0.058967123 -0.016661064 -0.10898551 -491.57627 0 41400 -491.57627 -491.57627 -0.0018906049 -0.00013968247 -0.0037051997 -0.0018269327 -491.57627 0 41500 -491.57627 -491.57627 -7.3471828e-05 -3.2649401e-05 -7.5719919e-05 -0.00011204616 -491.57627 0 41600 -491.57627 -491.57627 9.83165e-10 -4.8382696e-09 1.0010691e-08 -2.2229268e-09 -491.57627 0 41697 -491.57627 -491.57627 -5.5408522e-08 -5.4808069e-08 -6.3145549e-08 -4.8271949e-08 -491.57627 0 Loop time of 9.57867 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 = energy tolerance Energy initial, next-to-last, final = -491.576255855 -491.576270265 -491.576270265 Force two-norm initial, final = 0.10888 7.73352e-11 Force max component initial, final = 0.0744103 4.99836e-11 Final line search alpha, max atom move = 1 4.99836e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8457 | 8.8457 | 8.8457 | 0.0 | 92.35 Neigh | 0.027933 | 0.027933 | 0.027933 | 0.0 | 0.29 Comm | 0.23755 | 0.23755 | 0.23755 | 0.0 | 2.48 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.013726 | 0.013726 | 0.013726 | 0.0 | 0.14 Other | | 0.4534 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41697 -491.58481 -491.58481 -19.396264 91.227183 -66.398666 -83.017307 -491.58481 0 41700 -491.58481 -491.58481 7.1704127 -7.8814534 55.873948 -26.481257 -491.58481 0 41800 -491.58482 -491.58482 -1.1427775 -1.9585045 -1.502528 0.032700189 -491.58482 0 41900 -491.58482 -491.58482 -0.46506818 -0.045177985 -0.36434956 -0.985677 -491.58482 0 42000 -491.58482 -491.58482 -0.26559576 -0.38251373 -0.30691008 -0.10736348 -491.58482 0 42100 -491.58482 -491.58482 0.2378027 0.1869556 0.24356298 0.28288952 -491.58482 0 42200 -491.58482 -491.58482 0.0023099688 0.0020686507 0.0032591965 0.0016020592 -491.58482 0 42297 -491.58482 -491.58482 0.0001091426 -0.00024911532 -0.0005739232 0.0011504663 -491.58482 0 Loop time of 7.79432 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 = -491.584806394 -491.584822866 -491.584822866 Force two-norm initial, final = 0.113092 1.0511e-06 Force max component initial, final = 0.0722103 9.10654e-07 Final line search alpha, max atom move = 1 9.10654e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2142 | 7.2142 | 7.2142 | 0.0 | 92.56 Neigh | 0.048072 | 0.048072 | 0.048072 | 0.0 | 0.62 Comm | 0.19871 | 0.19871 | 0.19871 | 0.0 | 2.55 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.02 Other | | 0.3318 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 42297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42297 -491.59374 -491.59374 -20.693595 97.4723 -73.688654 -85.864431 -491.59374 0 42300 -491.59374 -491.59374 7.2994246 -7.7771139 57.5928 -27.917412 -491.59374 0 42400 -491.59376 -491.59376 3.1129422 2.012675 3.3242119 4.0019398 -491.59376 0 42500 -491.59376 -491.59376 1.1926142 1.0866244 0.82747756 1.6637407 -491.59376 0 42600 -491.59376 -491.59376 0.48630238 0.71804921 0.19967429 0.54118362 -491.59376 0 42700 -491.59376 -491.59376 0.099735838 0.074810233 0.17718543 0.047211847 -491.59376 0 42800 -491.59376 -491.59376 0.0021041752 0.018824369 -0.0063431325 -0.0061687112 -491.59376 0 42900 -491.59376 -491.59376 4.3012056e-05 2.7828225e-05 5.5586897e-05 4.5621046e-05 -491.59376 0 43000 -491.59376 -491.59376 1.417782e-07 -1.2894274e-07 -1.1206532e-07 6.6634266e-07 -491.59376 0 43100 -491.59376 -491.59376 -6.5424266e-10 -1.3059555e-08 -6.7552141e-09 1.7852041e-08 -491.59376 0 43111 -491.59376 -491.59376 -1.4036776e-09 -2.3423718e-09 -3.0779963e-09 1.2093354e-09 -491.59376 0 Loop time of 10.5365 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.593737662 -491.593755709 -491.593755709 Force two-norm initial, final = 0.120472 7.45867e-12 Force max component initial, final = 0.0771527 2.43637e-12 Final line search alpha, max atom move = 1 2.43637e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7543 | 9.7543 | 9.7543 | 0.0 | 92.58 Neigh | 0.036141 | 0.036141 | 0.036141 | 0.0 | 0.34 Comm | 0.29832 | 0.29832 | 0.29832 | 0.0 | 2.83 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.02 Other | | 0.4456 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 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 : 43111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43111 -491.60302 -491.60302 -19.45778 103.71425 -73.97319 -88.114401 -491.60302 0 43200 -491.60304 -491.60304 -0.53775056 -0.64355706 -3.1801465 2.2104519 -491.60304 0 43300 -491.60304 -491.60304 0.75126964 -0.28541663 1.6203435 0.91888202 -491.60304 0 43400 -491.60304 -491.60304 0.22479316 0.15197654 0.40649823 0.1159047 -491.60304 0 43500 -491.60304 -491.60304 -0.012665946 -0.00069060409 -0.014461589 -0.022845646 -491.60304 0 43600 -491.60304 -491.60304 -6.0469548e-06 1.4962441e-06 -7.2854434e-06 -1.2351665e-05 -491.60304 0 43700 -491.60304 -491.60304 -7.2844093e-07 6.8013103e-07 -1.9485337e-06 -9.1692008e-07 -491.60304 0 43800 -491.60304 -491.60304 3.0037679e-08 -8.9861951e-08 3.8953069e-09 1.7607968e-07 -491.60304 0 43900 -491.60304 -491.60304 3.1240116e-09 -1.3169254e-08 1.8156605e-09 2.0725628e-08 -491.60304 0 44000 -491.60304 -491.60304 -1.6134463e-08 -2.4426553e-08 -1.3198151e-08 -1.0778686e-08 -491.60304 0 44021 -491.60304 -491.60304 -2.1489697e-08 -2.5544998e-08 -1.83656e-08 -2.0558493e-08 -491.60304 0 Loop time of 11.7861 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 = -491.603019248 -491.603038516 -491.603038516 Force two-norm initial, final = 0.124941 3.04884e-11 Force max component initial, final = 0.0820925 2.02185e-11 Final line search alpha, max atom move = 1 2.02185e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.981 | 10.981 | 10.981 | 0.0 | 93.17 Neigh | 0.048551 | 0.048551 | 0.048551 | 0.0 | 0.41 Comm | 0.22265 | 0.22265 | 0.22265 | 0.0 | 1.89 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.010119 | 0.010119 | 0.010119 | 0.0 | 0.09 Other | | 0.5232 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44021 -491.61262 -491.61262 -20.125179 108.44004 -77.674357 -91.141224 -491.61262 0 44100 -491.61264 -491.61264 2.7256888 5.8893529 1.9044641 0.38324942 -491.61264 0 44200 -491.61264 -491.61264 1.2418308 1.8734947 1.2399167 0.61208097 -491.61264 0 44300 -491.61264 -491.61264 0.46921634 0.26620026 0.52899781 0.61245095 -491.61264 0 44400 -491.61264 -491.61264 0.021858745 0.033685931 0.023282201 0.0086081017 -491.61264 0 44500 -491.61264 -491.61264 0.00052738279 -0.0056711572 0.0073066466 -5.3341071e-05 -491.61264 0 44600 -491.61264 -491.61264 -4.1284304e-08 6.5672182e-07 -3.3915956e-06 2.6110209e-06 -491.61264 0 44700 -491.61264 -491.61264 3.4519439e-08 2.0413101e-08 6.6867423e-08 1.6277793e-08 -491.61264 0 44760 -491.61264 -491.61264 -7.3186638e-09 -1.4503864e-08 -6.7609553e-09 -6.9117193e-10 -491.61264 0 Loop time of 9.55242 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 = -491.61262377 -491.612644471 -491.612644471 Force two-norm initial, final = 0.130268 2.66303e-11 Force max component initial, final = 0.0858321 1.14795e-11 Final line search alpha, max atom move = 1 1.14795e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8941 | 8.8941 | 8.8941 | 0.0 | 93.11 Neigh | 0.027621 | 0.027621 | 0.027621 | 0.0 | 0.29 Comm | 0.15568 | 0.15568 | 0.15568 | 0.0 | 1.63 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.02 Other | | 0.4732 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44760 -491.62252 -491.62252 -20.731408 113.02724 -81.327043 -93.894425 -491.62252 0 44800 -491.62254 -491.62254 -6.0063909 -3.8837972 -9.0978915 -5.0374841 -491.62254 0 44900 -491.62255 -491.62255 0.019014936 0.04745132 0.045413688 -0.035820199 -491.62255 0 45000 -491.62255 -491.62255 0.0034298364 -0.0048219595 -0.0035074132 0.018618882 -491.62255 0 45100 -491.62255 -491.62255 7.3984874e-05 0.00017222779 0.00046814501 -0.00041841817 -491.62255 0 45200 -491.62255 -491.62255 2.2815619e-07 2.6476028e-08 3.0684727e-07 3.5114529e-07 -491.62255 0 45203 -491.62255 -491.62255 -5.9659263e-09 5.2844858e-09 -1.5712184e-07 1.3393958e-07 -491.62255 0 Loop time of 5.7471 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 = -491.622523183 -491.62254526 -491.62254526 Force two-norm initial, final = 0.135377 1.71889e-10 Force max component initial, final = 0.089462 1.24365e-10 Final line search alpha, max atom move = 1 1.24365e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.313 | 5.313 | 5.313 | 0.0 | 92.45 Neigh | 0.023724 | 0.023724 | 0.023724 | 0.0 | 0.41 Comm | 0.10391 | 0.10391 | 0.10391 | 0.0 | 1.81 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.02 Other | | 0.3052 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45203 -491.63269 -491.63269 -21.273281 117.46762 -84.927703 -96.359759 -491.63269 0 45300 -491.63271 -491.63271 -1.7945166 -0.69587482 0.79927752 -5.4869524 -491.63271 0 45400 -491.63271 -491.63271 -0.077823059 -0.21496279 0.13132393 -0.14983032 -491.63271 0 45500 -491.63271 -491.63271 -0.0030534472 -0.012334692 0.0051581648 -0.0019838147 -491.63271 0 45600 -491.63271 -491.63271 -3.8098445e-05 1.2689155e-05 -8.9845734e-05 -3.7138754e-05 -491.63271 0 45697 -491.63271 -491.63271 -2.268086e-08 -4.7789136e-09 -4.4542201e-08 -1.8721466e-08 -491.63271 0 Loop time of 6.42957 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.632687622 -491.632710998 -491.632710998 Force two-norm initial, final = 0.140256 4.13338e-11 Force max component initial, final = 0.0929755 3.52557e-11 Final line search alpha, max atom move = 1 3.52557e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9636 | 5.9636 | 5.9636 | 0.0 | 92.75 Neigh | 0.067875 | 0.067875 | 0.067875 | 0.0 | 1.06 Comm | 0.12216 | 0.12216 | 0.12216 | 0.0 | 1.90 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.02 Other | | 0.2747 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45697 -491.64309 -491.64309 -21.747631 121.7528 -88.472639 -98.52305 -491.64309 0 45700 -491.64309 -491.64309 9.1262474 -4.9142067 66.456205 -34.163256 -491.64309 0 45800 -491.64311 -491.64311 -0.77845299 -0.24484629 -1.1462735 -0.94423921 -491.64311 0 45900 -491.64311 -491.64311 -1.2904051 -1.398689 -2.2988858 -0.17364042 -491.64311 0 46000 -491.64311 -491.64311 0.3474105 0.39475371 0.70166324 -0.05418544 -491.64311 0 46100 -491.64311 -491.64311 0.039832491 0.13199886 0.012328349 -0.024829734 -491.64311 0 46200 -491.64311 -491.64311 0.0087177144 0.017781424 0.0020218705 0.0063498488 -491.64311 0 46300 -491.64311 -491.64311 7.8717377e-05 0.00015974435 3.410358e-05 4.2304196e-05 -491.64311 0 46400 -491.64311 -491.64311 2.72356e-07 3.8879928e-07 2.070372e-07 2.2123152e-07 -491.64311 0 46474 -491.64311 -491.64311 7.5688232e-08 3.2700596e-09 -2.3243762e-07 4.5623225e-07 -491.64311 0 Loop time of 10.0605 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 = -491.643085649 -491.643110231 -491.643110231 Force two-norm initial, final = 0.144895 4.11514e-10 Force max component initial, final = 0.096366 3.61108e-10 Final line search alpha, max atom move = 1 3.61108e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3923 | 9.3923 | 9.3923 | 0.0 | 93.36 Neigh | 0.047888 | 0.047888 | 0.047888 | 0.0 | 0.48 Comm | 0.15571 | 0.15571 | 0.15571 | 0.0 | 1.55 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.02 Other | | 0.4626 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46474 -491.65369 -491.65369 -24.11923 124.48655 -95.432164 -101.41207 -491.65369 0 46500 -491.65371 -491.65371 -2.1335687 3.7573379 -0.94035937 -9.2176845 -491.65371 0 46600 -491.65371 -491.65371 0.051730582 -0.073822662 0.12180449 0.10720992 -491.65371 0 46700 -491.65371 -491.65371 0.0016842397 0.0030635002 -0.0014764556 0.0034656745 -491.65371 0 46800 -491.65371 -491.65371 -0.0027841391 -0.0017681899 -0.0033755578 -0.0032086698 -491.65371 0 46900 -491.65371 -491.65371 3.7872454e-08 1.2559848e-08 7.0613046e-08 3.0444467e-08 -491.65371 0 46905 -491.65371 -491.65371 -9.3394897e-08 -2.266049e-07 -1.3531455e-07 8.1734761e-08 -491.65371 0 Loop time of 5.59639 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.6536853 -491.653711266 -491.653711266 Force two-norm initial, final = 0.150369 2.20104e-10 Force max component initial, final = 0.0985286 1.79342e-10 Final line search alpha, max atom move = 1 1.79342e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1735 | 5.1735 | 5.1735 | 0.0 | 92.44 Neigh | 0.032043 | 0.032043 | 0.032043 | 0.0 | 0.57 Comm | 0.14005 | 0.14005 | 0.14005 | 0.0 | 2.50 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.02 Other | | 0.2496 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46905 -491.66445 -491.66445 -26.430699 129.37674 -98.502219 -110.16662 -491.66445 0 47000 -491.66448 -491.66448 -0.14939106 0.10657222 -1.0067405 0.45199511 -491.66448 0 47100 -491.66448 -491.66448 -0.0673649 -0.38118892 0.11457511 0.064519108 -491.66448 0 47200 -491.66448 -491.66448 -0.020498541 0.039747488 0.011533911 -0.11277702 -491.66448 0 47300 -491.66448 -491.66448 -0.01041651 -0.015852752 -0.0035945256 -0.011802252 -491.66448 0 47400 -491.66448 -491.66448 -1.5195177e-05 3.9795752e-06 -4.153987e-05 -8.0252358e-06 -491.66448 0 47500 -491.66448 -491.66448 -7.93638e-08 -1.154149e-07 -1.4535035e-07 2.2673853e-08 -491.66448 0 47600 -491.66448 -491.66448 2.813548e-09 -2.0185073e-09 4.3151551e-09 6.1439962e-09 -491.66448 0 47644 -491.66448 -491.66448 2.6435237e-10 1.2263397e-09 2.2851338e-09 -2.7184163e-09 -491.66448 0 Loop time of 9.62613 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.664454993 -491.664482847 -491.664482847 Force two-norm initial, final = 0.157952 4.37757e-12 Force max component initial, final = 0.102398 2.15157e-12 Final line search alpha, max atom move = 1 2.15157e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9175 | 8.9175 | 8.9175 | 0.0 | 92.64 Neigh | 0.059731 | 0.059731 | 0.059731 | 0.0 | 0.62 Comm | 0.20183 | 0.20183 | 0.20183 | 0.0 | 2.10 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.23 Other | | 0.4247 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 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 : 47644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47644 -491.67536 -491.67536 -22.769782 133.60534 -98.795891 -103.11879 -491.67536 0 47700 -491.67539 -491.67539 -0.36816702 0.064119746 -0.49125368 -0.67736714 -491.67539 0 47800 -491.67539 -491.67539 0.0059884915 0.025367292 -0.033104498 0.02570268 -491.67539 0 47900 -491.67539 -491.67539 0.0022279252 -0.00040382169 0.0053132126 0.0017743846 -491.67539 0 48000 -491.67539 -491.67539 -5.4135554e-05 -5.4204296e-05 -5.4006372e-05 -5.4195993e-05 -491.67539 0 48100 -491.67539 -491.67539 -5.8443633e-08 -4.8838213e-08 -6.9601841e-08 -5.6890846e-08 -491.67539 0 48155 -491.67539 -491.67539 -8.5742485e-09 6.0772118e-11 -8.3338821e-09 -1.7449636e-08 -491.67539 0 Loop time of 6.68206 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.67535822 -491.675385722 -491.675385722 Force two-norm initial, final = 0.157323 1.61643e-11 Force max component initial, final = 0.105743 1.38108e-11 Final line search alpha, max atom move = 1 1.38108e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1624 | 6.1624 | 6.1624 | 0.0 | 92.22 Neigh | 0.064419 | 0.064419 | 0.064419 | 0.0 | 0.96 Comm | 0.11678 | 0.11678 | 0.11678 | 0.0 | 1.75 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.02 Other | | 0.3371 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48155 -491.68636 -491.68636 -25.446843 137.83745 -103.6719 -110.50608 -491.68636 0 48200 -491.68639 -491.68639 -7.1058911 -4.9433037 3.2149873 -19.589357 -491.68639 0 48300 -491.68639 -491.68639 -0.096934965 -0.25034277 0.3370743 -0.37753643 -491.68639 0 48400 -491.68639 -491.68639 -0.0055952849 0.050218344 -0.030454822 -0.036549378 -491.68639 0 48500 -491.68639 -491.68639 -0.00069242343 -0.0019153575 0.0018177839 -0.0019796967 -491.68639 0 48600 -491.68639 -491.68639 -1.9224765e-08 2.6380409e-08 -6.7822994e-08 -1.6231711e-08 -491.68639 0 48604 -491.68639 -491.68639 -5.4779785e-09 -2.9402255e-09 1.1088538e-08 -2.4582248e-08 -491.68639 0 Loop time of 5.87088 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.686361936 -491.686391094 -491.686391094 Force two-norm initial, final = 0.164606 5.2283e-11 Force max component initial, final = 0.109091 1.94558e-11 Final line search alpha, max atom move = 1 1.94558e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.397 | 5.397 | 5.397 | 0.0 | 91.93 Neigh | 0.080227 | 0.080227 | 0.080227 | 0.0 | 1.37 Comm | 0.13433 | 0.13433 | 0.13433 | 0.0 | 2.29 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.02 Other | | 0.2581 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48604 -491.69743 -491.69743 -23.128956 140.47119 -105.31118 -104.54688 -491.69743 0 48700 -491.69746 -491.69746 2.2730418 7.0860903 5.1485332 -5.415498 -491.69746 0 48800 -491.69746 -491.69746 0.025297436 0.015215431 -0.1673907 0.22806758 -491.69746 0 48900 -491.69746 -491.69746 0.00087460195 0.010051203 -0.0030635547 -0.004363842 -491.69746 0 49000 -491.69746 -491.69746 8.5330183e-05 0.00015409295 1.5593029e-05 8.6304569e-05 -491.69746 0 49100 -491.69746 -491.69746 1.8878813e-08 9.7296035e-08 7.5009146e-09 -4.816051e-08 -491.69746 0 49200 -491.69746 -491.69746 3.5349039e-09 5.5739148e-10 4.8856388e-09 5.1616814e-09 -491.69746 0 49300 -491.69746 -491.69746 -4.4901141e-09 -9.4716139e-09 -1.1732481e-08 7.7337529e-09 -491.69746 0 49361 -491.69746 -491.69746 -1.4420062e-09 -3.6873398e-09 -1.2314651e-09 5.9278623e-10 -491.69746 0 Loop time of 9.82773 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.697428568 -491.697457295 -491.697457295 Force two-norm initial, final = 0.16422 4.35767e-12 Force max component initial, final = 0.111174 2.9181e-12 Final line search alpha, max atom move = 1 2.9181e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0752 | 9.0752 | 9.0752 | 0.0 | 92.34 Neigh | 0.023849 | 0.023849 | 0.023849 | 0.0 | 0.24 Comm | 0.18264 | 0.18264 | 0.18264 | 0.0 | 1.86 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.02 Other | | 0.5441 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49361 -491.70851 -491.70851 -23.133993 143.64492 -108.4373 -104.6096 -491.70851 0 49400 -491.70853 -491.70853 2.1292476 4.6279055 0.99597136 0.76386575 -491.70853 0 49500 -491.70854 -491.70854 -1.016543 -0.19374043 -2.147638 -0.70825063 -491.70854 0 49600 -491.70854 -491.70854 -0.5100235 -0.037331993 -0.79309317 -0.69964533 -491.70854 0 49700 -491.70854 -491.70854 -0.44637605 -0.88051981 -0.23626044 -0.22234791 -491.70854 0 49800 -491.70854 -491.70854 0.0075932918 0.0029589393 0.010632779 0.0091881572 -491.70854 0 49900 -491.70854 -491.70854 8.7226713e-05 7.7949084e-05 6.6415588e-05 0.00011731547 -491.70854 0 50000 -491.70854 -491.70854 3.0962074e-07 5.0297283e-07 2.0750827e-07 2.183811e-07 -491.70854 0 50083 -491.70854 -491.70854 1.0446686e-08 2.1387023e-08 -1.0698445e-08 2.0651479e-08 -491.70854 0 Loop time of 9.39017 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 = energy tolerance Energy initial, next-to-last, final = -491.708506787 -491.708535857 -491.708535857 Force two-norm initial, final = 0.167215 2.63607e-11 Force max component initial, final = 0.113684 1.69251e-11 Final line search alpha, max atom move = 1 1.69251e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6607 | 8.6607 | 8.6607 | 0.0 | 92.23 Neigh | 0.03188 | 0.03188 | 0.03188 | 0.0 | 0.34 Comm | 0.17437 | 0.17437 | 0.17437 | 0.0 | 1.86 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.02 Other | | 0.5213 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50083 -491.71956 -491.71956 -24.037766 144.1606 -111.4778 -104.7961 -491.71956 0 50100 -491.71958 -491.71958 -0.48090952 -7.7024425 8.0155562 -1.7558423 -491.71958 0 50200 -491.71959 -491.71959 -0.057659248 -0.052094719 -0.30780668 0.18692365 -491.71959 0 50300 -491.71959 -491.71959 -0.014543061 -0.068357397 0.044330867 -0.019602654 -491.71959 0 50400 -491.71959 -491.71959 -0.019928184 0.091076726 -0.089144561 -0.061716717 -491.71959 0 50500 -491.71959 -491.71959 -0.0015059833 0.0010891473 -0.0039910908 -0.0016160065 -491.71959 0 50600 -491.71959 -491.71959 -3.8352629e-07 -5.3251303e-07 -2.6783642e-07 -3.5022942e-07 -491.71959 0 50669 -491.71959 -491.71959 1.3198207e-08 -3.9764497e-08 1.2657086e-07 -4.7211744e-08 -491.71959 0 Loop time of 7.64509 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.719556563 -491.719585816 -491.719585816 Force two-norm initial, final = 0.168802 1.21231e-10 Force max component initial, final = 0.114091 1.00173e-10 Final line search alpha, max atom move = 1 1.00173e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0407 | 7.0407 | 7.0407 | 0.0 | 92.09 Neigh | 0.031583 | 0.031583 | 0.031583 | 0.0 | 0.41 Comm | 0.18518 | 0.18518 | 0.18518 | 0.0 | 2.42 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.02 Other | | 0.386 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50669 -491.73054 -491.73054 -23.881079 148.83599 -116.80248 -103.67675 -491.73054 0 50700 -491.73056 -491.73056 3.8986147 3.8032778 -0.56396227 8.4565287 -491.73056 0 50800 -491.73057 -491.73057 0.0039775574 -0.0046051414 0.014877002 0.001660812 -491.73057 0 50861 -491.73057 -491.73057 -0.038410011 -0.0095587949 -0.029735605 -0.075935633 -491.73057 0 Loop time of 2.56478 on 1 procs for 192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.730536677 -491.730565995 -491.730565995 Force two-norm initial, final = 0.173079 6.67831e-05 Force max component initial, final = 0.11779 6.00967e-05 Final line search alpha, max atom move = 1 6.00967e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3177 | 2.3177 | 2.3177 | 0.0 | 90.36 Neigh | 0.084606 | 0.084606 | 0.084606 | 0.0 | 3.30 Comm | 0.030799 | 0.030799 | 0.030799 | 0.0 | 1.20 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.02 Other | | 0.1312 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 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 : 50861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50861 -491.7414 -491.7414 -22.672076 151.78309 -117.33507 -102.46425 -491.7414 0 50900 -491.74143 -491.74143 6.3105403 -10.374243 15.174411 14.131453 -491.74143 0 51000 -491.74143 -491.74143 -0.42121037 -1.6511967 0.7869625 -0.39939688 -491.74143 0 51100 -491.74143 -491.74143 -0.040603682 -0.40170742 -0.14807268 0.42796905 -491.74143 0 51200 -491.74143 -491.74143 0.16022056 0.20227761 0.060478377 0.2179057 -491.74143 0 51300 -491.74143 -491.74143 0.0002136385 -0.0008757995 0.00058969246 0.00092702254 -491.74143 0 51400 -491.74143 -491.74143 1.3253396e-05 -1.2859447e-06 2.7269195e-05 1.3776936e-05 -491.74143 0 51500 -491.74143 -491.74143 -4.3226605e-08 -3.1898424e-07 2.5311032e-07 -6.3805892e-08 -491.74143 0 51585 -491.74143 -491.74143 3.0273564e-08 4.6780283e-08 -4.7863837e-09 4.8826792e-08 -491.74143 0 Loop time of 9.42587 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 = energy tolerance Energy initial, next-to-last, final = -491.741399521 -491.741428488 -491.741428488 Force two-norm initial, final = 0.174393 5.5671e-11 Force max component initial, final = 0.12012 3.86418e-11 Final line search alpha, max atom move = 1 3.86418e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7441 | 8.7441 | 8.7441 | 0.0 | 92.77 Neigh | 0.060246 | 0.060246 | 0.060246 | 0.0 | 0.64 Comm | 0.19194 | 0.19194 | 0.19194 | 0.0 | 2.04 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.02 Other | | 0.4277 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 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 : 51585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51585 -491.7521 -491.7521 -22.270419 154.04703 -120.05996 -100.79832 -491.7521 0 51600 -491.75212 -491.75212 2.7351582 9.3510568 -6.5953001 5.4497178 -491.75212 0 51700 -491.75213 -491.75213 -1.6577827 -1.8011415 -1.9439559 -1.2282508 -491.75213 0 51800 -491.75213 -491.75213 0.001957072 -0.010251163 -0.016491845 0.032614225 -491.75213 0 51900 -491.75213 -491.75213 0.00061497127 -0.0004676979 0.0017616565 0.0005509552 -491.75213 0 51902 -491.75213 -491.75213 -0.00019415151 -0.00081220916 -0.00042955553 0.00065931016 -491.75213 0 Loop time of 4.1994 on 1 procs for 317 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.752098548 -491.752127101 -491.752127101 Force two-norm initial, final = 0.176114 9.029e-07 Force max component initial, final = 0.12191 6.42723e-07 Final line search alpha, max atom move = 1 6.42723e-07 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7987 | 3.7987 | 3.7987 | 0.0 | 90.46 Neigh | 0.088841 | 0.088841 | 0.088841 | 0.0 | 2.12 Comm | 0.092639 | 0.092639 | 0.092639 | 0.0 | 2.21 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.02 Other | | 0.2184 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51902 -491.76259 -491.76259 -22.794607 155.59 -125.07566 -98.89816 -491.76259 0 52000 -491.76262 -491.76262 -0.22231598 -0.27848249 -0.33930743 -0.049158005 -491.76262 0 52100 -491.76262 -491.76262 -0.060939232 -0.025937283 -0.078656836 -0.078223578 -491.76262 0 52144 -491.76262 -491.76262 -0.00026883661 0.036954621 0.0062615652 -0.044022696 -491.76262 0 Loop time of 3.25135 on 1 procs for 242 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.762587446 -491.762615511 -491.762615511 Force two-norm initial, final = 0.178382 5.22467e-05 Force max component initial, final = 0.12313 3.48389e-05 Final line search alpha, max atom move = 1 3.48389e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9554 | 2.9554 | 2.9554 | 0.0 | 90.90 Neigh | 0.0929 | 0.0929 | 0.0929 | 0.0 | 2.86 Comm | 0.069211 | 0.069211 | 0.069211 | 0.0 | 2.13 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.02 Other | | 0.1332 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52144 -491.77282 -491.77282 -19.297108 160.28313 -122.86559 -95.308854 -491.77282 0 52200 -491.77285 -491.77285 0.0059184591 0.24617381 -0.57576146 0.34734303 -491.77285 0 52300 -491.77285 -491.77285 0.67320409 0.7290201 0.45864667 0.83194552 -491.77285 0 52400 -491.77285 -491.77285 0.027747155 -0.091968274 -0.34351258 0.51872232 -491.77285 0 52500 -491.77285 -491.77285 -0.23704133 -0.68009384 0.11809491 -0.14912506 -491.77285 0 52600 -491.77285 -491.77285 -0.0055335281 -0.0029055662 -0.0066008235 -0.0070941945 -491.77285 0 52686 -491.77285 -491.77285 -5.6953166e-05 -1.7291047e-05 -1.4983411e-05 -0.00013858504 -491.77285 0 Loop time of 7.09306 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 = -491.772818799 -491.77284573 -491.77284573 Force two-norm initial, final = 0.178682 1.7638e-07 Force max component initial, final = 0.126842 1.09673e-07 Final line search alpha, max atom move = 1 1.09673e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5143 | 6.5143 | 6.5143 | 0.0 | 91.84 Neigh | 0.083808 | 0.083808 | 0.083808 | 0.0 | 1.18 Comm | 0.14864 | 0.14864 | 0.14864 | 0.0 | 2.10 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.02 Other | | 0.3449 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52686 -491.78275 -491.78275 -21.598137 158.15708 -129.45427 -93.497221 -491.78275 0 52700 -491.78277 -491.78277 21.56126 15.962253 36.125001 12.596526 -491.78277 0 52800 -491.78277 -491.78277 0.336469 -0.19832015 -0.47191396 1.6796411 -491.78277 0 52900 -491.78277 -491.78277 0.31237675 0.50583715 0.70490756 -0.27361447 -491.78277 0 53000 -491.78277 -491.78277 0.026792711 0.11764981 -0.16471595 0.12744428 -491.78277 0 53100 -491.78277 -491.78277 0.0010191368 0.00074318375 0.00048762307 0.0018266036 -491.78277 0 53200 -491.78277 -491.78277 6.1544476e-06 4.5499881e-06 4.3931103e-06 9.5202444e-06 -491.78277 0 53300 -491.78277 -491.78277 -1.9116791e-08 -3.7168143e-08 -8.5290918e-08 6.5108689e-08 -491.78277 0 53357 -491.78277 -491.78277 2.8892289e-09 9.0585837e-11 1.1327487e-08 -2.750386e-09 -491.78277 0 Loop time of 8.76012 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 = energy tolerance Energy initial, next-to-last, final = -491.782745091 -491.782771313 -491.782771313 Force two-norm initial, final = 0.179707 1.08982e-11 Force max component initial, final = 0.125159 8.96443e-12 Final line search alpha, max atom move = 1 8.96443e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2174 | 8.2174 | 8.2174 | 0.0 | 93.80 Neigh | 0.04779 | 0.04779 | 0.04779 | 0.0 | 0.55 Comm | 0.14492 | 0.14492 | 0.14492 | 0.0 | 1.65 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.02 Other | | 0.3483 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 53357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53357 -491.79232 -491.79232 -20.849072 157.99128 -130.05073 -90.487764 -491.79232 0 53400 -491.79234 -491.79234 -5.872686 -5.9473631 -6.8717229 -4.7989719 -491.79234 0 53500 -491.79234 -491.79234 -0.39168312 0.73171437 -0.45527449 -1.4514892 -491.79234 0 53600 -491.79234 -491.79234 -0.23426599 -0.071074627 -0.36214804 -0.2695753 -491.79234 0 53700 -491.79234 -491.79234 -0.024442941 0.055523364 -0.00099120753 -0.12786098 -491.79234 0 53701 -491.79234 -491.79234 0.051018529 -0.091992175 0.11052288 0.13452489 -491.79234 0 Loop time of 4.51746 on 1 procs for 344 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.792316459 -491.792341466 -491.792341466 Force two-norm initial, final = 0.17879 0.000195927 Force max component initial, final = 0.125026 0.000106457 Final line search alpha, max atom move = 1 0.000106457 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1606 | 4.1606 | 4.1606 | 0.0 | 92.10 Neigh | 0.060281 | 0.060281 | 0.060281 | 0.0 | 1.33 Comm | 0.074221 | 0.074221 | 0.074221 | 0.0 | 1.64 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.02 Other | | 0.2215 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 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 : 53701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53701 -491.80148 -491.80148 -18.95789 161.21803 -132.11859 -85.973109 -491.80148 0 53800 -491.8015 -491.8015 0.36407039 -0.056887382 0.85701164 0.29208691 -491.8015 0 53900 -491.8015 -491.8015 0.01187352 -0.011259271 0.034286582 0.012593249 -491.8015 0 54000 -491.8015 -491.8015 0.0015069127 0.0014081822 0.0019559919 0.0011565642 -491.8015 0 54100 -491.8015 -491.8015 1.5690986e-07 2.729231e-07 2.3026216e-09 1.9550385e-07 -491.8015 0 54155 -491.8015 -491.8015 -1.5206732e-08 -3.3638959e-08 -2.7595219e-09 -9.2217156e-09 -491.8015 0 Loop time of 5.94516 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.801480751 -491.801504504 -491.801504504 Force two-norm initial, final = 0.179998 2.88232e-11 Force max component initial, final = 0.127578 2.66178e-11 Final line search alpha, max atom move = 1 2.66178e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5136 | 5.5136 | 5.5136 | 0.0 | 92.74 Neigh | 0.056275 | 0.056275 | 0.056275 | 0.0 | 0.95 Comm | 0.098048 | 0.098048 | 0.098048 | 0.0 | 1.65 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.02 Other | | 0.276 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54155 -491.81019 -491.81019 -20.025955 164.52494 -135.62998 -88.972824 -491.81019 0 54200 -491.81021 -491.81021 -4.0474848 -1.8053871 -6.020967 -4.3161003 -491.81021 0 54300 -491.81021 -491.81021 -0.67126194 1.1661592 -2.7732303 -0.40671479 -491.81021 0 54400 -491.81021 -491.81021 0.079514214 0.11312045 -0.15522921 0.2806514 -491.81021 0 54500 -491.81021 -491.81021 -0.027215026 -0.14584932 0.15865747 -0.094453233 -491.81021 0 54600 -491.81021 -491.81021 4.4804213e-05 -0.00022499641 0.00018806401 0.00017134504 -491.81021 0 54700 -491.81021 -491.81021 2.3318204e-06 -2.6013906e-06 6.1780762e-06 3.4187757e-06 -491.81021 0 54800 -491.81021 -491.81021 -2.1776253e-08 -2.0143432e-08 -2.7036208e-09 -4.2481707e-08 -491.81021 0 54900 -491.81021 -491.81021 -3.9836833e-09 -6.7687458e-10 -7.1192412e-09 -4.1549342e-09 -491.81021 0 54907 -491.81021 -491.81021 6.4028804e-09 8.1661621e-09 3.3928626e-09 7.6496165e-09 -491.81021 0 Loop time of 9.77133 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.810190248 -491.810213581 -491.810213581 Force two-norm initial, final = 0.184231 1.52373e-11 Force max component initial, final = 0.130194 6.46163e-12 Final line search alpha, max atom move = 1 6.46163e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1379 | 9.1379 | 9.1379 | 0.0 | 93.52 Neigh | 0.052024 | 0.052024 | 0.052024 | 0.0 | 0.53 Comm | 0.16099 | 0.16099 | 0.16099 | 0.0 | 1.65 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.02 Other | | 0.4185 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 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 : 54907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54907 -491.8184 -491.8184 -18.004103 161.11504 -137.9644 -77.16295 -491.8184 0 55000 -491.81842 -491.81842 0.22554654 -0.4045529 0.0056174503 1.0755751 -491.81842 0 55100 -491.81842 -491.81842 0.015743496 0.018057594 0.00098147537 0.028191418 -491.81842 0 55200 -491.81842 -491.81842 0.00018429476 -9.8862104e-05 0.0006779905 -2.6244098e-05 -491.81842 0 55300 -491.81842 -491.81842 7.8969482e-06 0.00023483197 0.00015653539 -0.00036767652 -491.81842 0 55386 -491.81842 -491.81842 9.2888379e-11 -4.8909188e-09 3.3561315e-09 1.8134524e-09 -491.81842 0 Loop time of 6.22921 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.818396823 -491.818417643 -491.818417643 Force two-norm initial, final = 0.179883 1.55032e-11 Force max component initial, final = 0.127494 4.51956e-12 Final line search alpha, max atom move = 1 4.51956e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7567 | 5.7567 | 5.7567 | 0.0 | 92.42 Neigh | 0.043763 | 0.043763 | 0.043763 | 0.0 | 0.70 Comm | 0.1412 | 0.1412 | 0.1412 | 0.0 | 2.27 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.02 Other | | 0.2863 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55386 -491.82604 -491.82604 -15.840036 162.22529 -138.01716 -71.728245 -491.82604 0 55400 -491.82606 -491.82606 0.76940186 -3.0078613 18.495388 -13.179321 -491.82606 0 55500 -491.82606 -491.82606 -0.023541801 -1.9203123 0.87283412 0.97685283 -491.82606 0 55600 -491.82606 -491.82606 0.020002425 -0.16278256 0.50655295 -0.28376311 -491.82606 0 55700 -491.82606 -491.82606 0.0011208939 -0.098300599 -0.0087916494 0.11045493 -491.82606 0 55800 -491.82606 -491.82606 0.00069472342 0.010958137 -0.0079300041 -0.0009439624 -491.82606 0 55900 -491.82606 -491.82606 5.1165648e-06 1.5757363e-05 -4.343898e-06 3.9362296e-06 -491.82606 0 56000 -491.82606 -491.82606 1.4907441e-08 -8.4273319e-09 6.2056594e-08 -8.9069381e-09 -491.82606 0 56100 -491.82606 -491.82606 1.5102098e-08 2.087583e-08 6.0025929e-09 1.8427871e-08 -491.82606 0 56172 -491.82606 -491.82606 6.0207238e-09 1.5172907e-08 6.3043094e-09 -3.4150454e-09 -491.82606 0 Loop time of 10.1605 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 = -491.82603935 -491.826058488 -491.826058488 Force two-norm initial, final = 0.178954 1.34513e-11 Force max component initial, final = 0.128371 1.20056e-11 Final line search alpha, max atom move = 1 1.20056e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4129 | 9.4129 | 9.4129 | 0.0 | 92.64 Neigh | 0.048054 | 0.048054 | 0.048054 | 0.0 | 0.47 Comm | 0.16437 | 0.16437 | 0.16437 | 0.0 | 1.62 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.02 Other | | 0.5331 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56172 -491.83307 -491.83307 -12.587036 164.40101 -137.24781 -64.914309 -491.83307 0 56200 -491.83308 -491.83308 -3.0341636 -7.6702638 -3.4336632 2.0014363 -491.83308 0 56300 -491.83308 -491.83308 0.14091682 0.48614848 0.052510499 -0.11590852 -491.83308 0 56400 -491.83308 -491.83308 -0.45116619 -0.49914078 -0.31232937 -0.54202841 -491.83308 0 56500 -491.83308 -491.83308 -0.025356233 -0.053605962 -0.036855052 0.014392314 -491.83308 0 56584 -491.83308 -491.83308 0.00037490141 -0.0030487688 0.008987729 -0.004814256 -491.83308 0 Loop time of 5.35891 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.833066491 -491.833083801 -491.833083801 Force two-norm initial, final = 0.178022 8.48279e-06 Force max component initial, final = 0.130092 7.1124e-06 Final line search alpha, max atom move = 1 7.1124e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0093 | 5.0093 | 5.0093 | 0.0 | 93.48 Neigh | 0.0159 | 0.0159 | 0.0159 | 0.0 | 0.30 Comm | 0.10465 | 0.10465 | 0.10465 | 0.0 | 1.95 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.02 Other | | 0.228 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56584 -491.83943 -491.83943 -13.171284 161.32012 -141.14526 -59.688712 -491.83943 0 56600 -491.83944 -491.83944 -1.799794 0.89040369 -10.959029 4.6692432 -491.83944 0 56700 -491.83945 -491.83945 -0.47363981 0.66346948 -2.4884122 0.40402334 -491.83945 0 56800 -491.83945 -491.83945 0.2335049 0.20695703 0.32411503 0.16944265 -491.83945 0 56900 -491.83945 -491.83945 -0.010748631 0.024291006 -0.12605474 0.069517846 -491.83945 0 57000 -491.83945 -491.83945 -0.040911624 -0.077455817 -0.0024073222 -0.042871732 -491.83945 0 57100 -491.83945 -491.83945 -4.4620027e-06 -5.1365378e-05 3.4194452e-06 3.4559925e-05 -491.83945 0 57200 -491.83945 -491.83945 -2.8533074e-06 -3.5792263e-06 -1.7725115e-06 -3.2081844e-06 -491.83945 0 57300 -491.83945 -491.83945 6.4742573e-09 -9.8037609e-09 1.9747979e-08 9.4785535e-09 -491.83945 0 57332 -491.83945 -491.83945 -2.2538124e-08 -1.8984811e-08 -4.1161301e-08 -7.4682594e-09 -491.83945 0 Loop time of 9.70597 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.839429579 -491.839445397 -491.839445397 Force two-norm initial, final = 0.176861 3.92874e-11 Force max component initial, final = 0.127653 3.25726e-11 Final line search alpha, max atom move = 1 3.25726e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0258 | 9.0258 | 9.0258 | 0.0 | 92.99 Neigh | 0.035754 | 0.035754 | 0.035754 | 0.0 | 0.37 Comm | 0.14426 | 0.14426 | 0.14426 | 0.0 | 1.49 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.017869 | 0.017869 | 0.017869 | 0.0 | 0.18 Other | | 0.4818 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71226 ave 71226 max 71226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71226 Ave neighs/atom = 614.017 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 : 57332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57332 -491.84507 -491.84507 -8.7267246 160.60182 -137.29925 -49.482741 -491.84507 0 57400 -491.84509 -491.84509 -0.21208039 -1.742749 -1.4778547 2.5843626 -491.84509 0 57500 -491.84509 -491.84509 0.21592765 0.18965481 -0.3559337 0.81406185 -491.84509 0 57600 -491.84509 -491.84509 -0.25884258 -0.51313682 -0.36001192 0.096620981 -491.84509 0 57700 -491.84509 -491.84509 -0.30993313 -0.40880172 -0.24303656 -0.27796112 -491.84509 0 57800 -491.84509 -491.84509 0.020191683 0.020497491 -0.026334735 0.066412293 -491.84509 0 57900 -491.84509 -491.84509 -0.0020662995 0.00052096949 -0.0020909595 -0.0046289084 -491.84509 0 58000 -491.84509 -491.84509 -4.9626422e-06 0.00015613966 0.0001201565 -0.00029118408 -491.84509 0 58100 -491.84509 -491.84509 2.9567457e-07 9.7366522e-08 1.741249e-07 6.1553229e-07 -491.84509 0 58155 -491.84509 -491.84509 2.8049592e-08 1.948352e-08 2.7555117e-08 3.7110138e-08 -491.84509 0 Loop time of 10.6883 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.845074395 -491.845088129 -491.845088129 Force two-norm initial, final = 0.172361 5.58994e-11 Force max component initial, final = 0.127084 2.93654e-11 Final line search alpha, max atom move = 1 2.93654e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.019 | 10.019 | 10.019 | 0.0 | 93.73 Neigh | 0.0077698 | 0.0077698 | 0.0077698 | 0.0 | 0.07 Comm | 0.15979 | 0.15979 | 0.15979 | 0.0 | 1.50 Output | 0.012774 | 0.012774 | 0.012774 | 0.0 | 0.12 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.02 Other | | 0.4877 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 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 : 58155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58155 -491.84996 -491.84996 -6.1767564 162.01979 -138.10868 -42.441382 -491.84996 0 58200 -491.84997 -491.84997 0.3707727 1.778472 0.71335757 -1.3795114 -491.84997 0 58300 -491.84997 -491.84997 0.17244969 0.036352941 0.048554463 0.43244167 -491.84997 0 58400 -491.84997 -491.84997 0.044397118 -0.029022667 0.10646394 0.055750081 -491.84997 0 58500 -491.84997 -491.84997 0.0049173487 0.0084975956 -0.0053423713 0.011596822 -491.84997 0 58600 -491.84997 -491.84997 9.5874307e-06 1.4244599e-05 1.4866471e-05 -3.4877808e-07 -491.84997 0 58659 -491.84997 -491.84997 3.8775133e-07 4.9461831e-07 3.5486419e-07 3.137715e-07 -491.84997 0 Loop time of 6.56421 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 = -491.849956104 -491.849968367 -491.849968367 Force two-norm initial, final = 0.172264 5.43168e-10 Force max component initial, final = 0.128205 3.9136e-10 Final line search alpha, max atom move = 1 3.9136e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1197 | 6.1197 | 6.1197 | 0.0 | 93.23 Neigh | 0.016056 | 0.016056 | 0.016056 | 0.0 | 0.24 Comm | 0.12782 | 0.12782 | 0.12782 | 0.0 | 1.95 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.02 Other | | 0.2993 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 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 : 58659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58659 -491.85403 -491.85403 -8.4674858 157.468 -144.70872 -38.161738 -491.85403 0 58700 -491.85404 -491.85404 0.027618986 0.1952742 -0.58383474 0.4714175 -491.85404 0 58800 -491.85404 -491.85404 -0.53442731 -1.3013079 -0.49158522 0.18961123 -491.85404 0 58900 -491.85404 -491.85404 -0.016650444 -0.068728058 -0.020982603 0.039759329 -491.85404 0 59000 -491.85404 -491.85404 -0.001872111 -0.0028937 -0.005737539 0.0030149061 -491.85404 0 59100 -491.85404 -491.85404 2.649138e-07 -8.2901113e-07 1.7129727e-06 -8.9220183e-08 -491.85404 0 59192 -491.85404 -491.85404 -1.2899086e-08 -1.3071864e-08 -1.6804158e-08 -8.8212367e-09 -491.85404 0 Loop time of 6.91274 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.854031835 -491.854043047 -491.854043047 Force two-norm initial, final = 0.172261 3.01408e-11 Force max component initial, final = 0.124603 1.32977e-11 Final line search alpha, max atom move = 1 1.32977e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4195 | 6.4195 | 6.4195 | 0.0 | 92.86 Neigh | 0.020206 | 0.020206 | 0.020206 | 0.0 | 0.29 Comm | 0.17043 | 0.17043 | 0.17043 | 0.0 | 2.47 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.02 Other | | 0.3012 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 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 : 59192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59192 -491.85724 -491.85724 -6.660488 155.5935 -145.55413 -30.020839 -491.85724 0 59200 -491.85725 -491.85725 -2.5524934 -5.8685577 -0.21034444 -1.578578 -491.85725 0 59300 -491.85725 -491.85725 0.011112248 0.065439154 0.010819953 -0.042922364 -491.85725 0 59400 -491.85725 -491.85725 0.019937264 0.11877665 0.0018756081 -0.060840472 -491.85725 0 59500 -491.85725 -491.85725 0.0015043534 0.0079341959 -0.0039802878 0.00055915212 -491.85725 0 59600 -491.85725 -491.85725 0.0028993735 0.0026422902 0.0023266158 0.0037292146 -491.85725 0 59700 -491.85725 -491.85725 2.9217178e-06 -3.9457478e-06 1.0937031e-05 1.7738703e-06 -491.85725 0 59800 -491.85725 -491.85725 4.6274351e-08 5.5412482e-08 5.8970116e-08 2.4440457e-08 -491.85725 0 59900 -491.85725 -491.85725 -4.5185393e-09 -1.7393441e-08 1.3520968e-08 -9.6831449e-09 -491.85725 0 59912 -491.85725 -491.85725 1.9138182e-09 -1.0487734e-09 -5.189797e-09 1.1980025e-08 -491.85725 0 Loop time of 9.3424 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 = -491.857239944 -491.857249905 -491.857249905 Force two-norm initial, final = 0.170506 1.18507e-11 Force max component initial, final = 0.123119 9.47966e-12 Final line search alpha, max atom move = 1 9.47966e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6485 | 8.6485 | 8.6485 | 0.0 | 92.57 Neigh | 0.0077291 | 0.0077291 | 0.0077291 | 0.0 | 0.08 Comm | 0.22604 | 0.22604 | 0.22604 | 0.0 | 2.42 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.01 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.02 Other | | 0.4582 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 59912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59912 -491.85953 -491.85953 -4.7572428 153.39596 -146.23383 -21.433859 -491.85953 0 60000 -491.85954 -491.85954 -1.5111323 -2.3738174 -1.4086744 -0.75090511 -491.85954 0 60100 -491.85954 -491.85954 -0.3417937 -0.26401698 -0.13105822 -0.63030589 -491.85954 0 60200 -491.85954 -491.85954 0.17428398 0.30603452 0.23393357 -0.017116164 -491.85954 0 60300 -491.85954 -491.85954 0.017387768 0.0045158131 0.0066493251 0.040998165 -491.85954 0 60400 -491.85954 -491.85954 -1.1768373e-05 -1.7682512e-06 -8.7008724e-06 -2.4835996e-05 -491.85954 0 60500 -491.85954 -491.85954 9.5217399e-10 3.1927157e-09 -1.7244622e-11 -3.1894909e-10 -491.85954 0 60564 -491.85954 -491.85954 -1.0382254e-08 -3.8871396e-09 -6.0269859e-09 -2.1232635e-08 -491.85954 0 Loop time of 8.38306 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.859532789 -491.859541729 -491.859541729 Force two-norm initial, final = 0.168709 1.87338e-11 Force max component initial, final = 0.12138 1.68011e-11 Final line search alpha, max atom move = 1 1.68011e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7444 | 7.7444 | 7.7444 | 0.0 | 92.38 Neigh | 0.020107 | 0.020107 | 0.020107 | 0.0 | 0.24 Comm | 0.14562 | 0.14562 | 0.14562 | 0.0 | 1.74 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.02 Other | | 0.4713 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60564 -491.86086 -491.86086 -2.7610108 150.8765 -146.74574 -12.413792 -491.86086 0 60600 -491.86087 -491.86087 0.26938573 0.4656688 0.098939322 0.24354907 -491.86087 0 60700 -491.86087 -491.86087 0.8431592 0.64812559 1.6297479 0.25160411 -491.86087 0 60800 -491.86087 -491.86087 0.03154153 0.064994509 -0.032944315 0.062574397 -491.86087 0 60900 -491.86087 -491.86087 0.0092452474 -0.0021458028 0.01865778 0.011223765 -491.86087 0 61000 -491.86087 -491.86087 2.3225037e-08 -1.3944631e-05 1.525804e-05 -1.243734e-06 -491.86087 0 61100 -491.86087 -491.86087 -3.536787e-07 -2.9929066e-07 -4.4564872e-07 -3.1609672e-07 -491.86087 0 61200 -491.86087 -491.86087 1.9987131e-09 7.3318548e-10 1.7700249e-09 3.4929288e-09 -491.86087 0 61231 -491.86087 -491.86087 2.3566499e-09 -1.3323531e-09 6.729253e-09 1.6730497e-09 -491.86087 0 Loop time of 8.65187 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 = -491.860864756 -491.860872958 -491.860872958 Force two-norm initial, final = 0.166925 9.32694e-12 Force max component initial, final = 0.119386 5.32504e-12 Final line search alpha, max atom move = 1 5.32504e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1067 | 8.1067 | 8.1067 | 0.0 | 93.70 Neigh | 0.0038619 | 0.0038619 | 0.0038619 | 0.0 | 0.04 Comm | 0.13575 | 0.13575 | 0.13575 | 0.0 | 1.57 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.02 Other | | 0.4038 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 61231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61231 -491.86119 -491.86119 -0.67554573 148.03743 -147.08828 -2.9757919 -491.86119 0 61300 -491.8612 -491.8612 1.9489352 0.75930137 2.4870391 2.6004652 -491.8612 0 61400 -491.8612 -491.8612 0.072861965 -0.076749927 0.14878194 0.14655388 -491.8612 0 61500 -491.8612 -491.8612 0.014492547 -0.0040466378 0.036852695 0.010671582 -491.8612 0 61600 -491.8612 -491.8612 -0.00044457411 2.9281401e-05 0.00016077634 -0.0015237801 -491.8612 0 61700 -491.8612 -491.8612 5.2156409e-08 1.968215e-06 -1.9994648e-06 1.8771903e-07 -491.8612 0 61790 -491.8612 -491.8612 2.3599489e-09 4.8464773e-09 -1.566516e-09 3.7998854e-09 -491.8612 0 Loop time of 7.24481 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.861192141 -491.861199942 -491.861199942 Force two-norm initial, final = 0.165213 5.99097e-12 Force max component initial, final = 0.117139 3.83468e-12 Final line search alpha, max atom move = 1 3.83468e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7773 | 6.7773 | 6.7773 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14062 | 0.14062 | 0.14062 | 0.0 | 1.94 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.02 Other | | 0.3255 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61790 -491.86068 -491.86068 1.1052549 -148.77844 147.20999 4.8842137 -491.86068 0 61800 -491.86068 -491.86068 -3.2625268 -1.6881148 -4.3367066 -3.762759 -491.86068 0 61900 -491.86069 -491.86069 -0.10594903 -0.037126894 -0.110463 -0.17025721 -491.86069 0 61935 -491.86069 -491.86069 0.023068533 -0.050111767 0.29186138 -0.17254401 -491.86069 0 Loop time of 1.88419 on 1 procs for 145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.860677148 -491.860685008 -491.860685008 Force two-norm initial, final = 0.165728 0.000284746 Force max component initial, final = 0.117725 0.00023093 Final line search alpha, max atom move = 1 0.00023093 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.772 | 1.772 | 1.772 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027267 | 0.027267 | 0.027267 | 0.0 | 1.45 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Other | | 0.08451 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61935 -491.85917 -491.85917 3.2043473 -151.66565 147.18352 14.095168 -491.85917 0 62000 -491.85917 -491.85917 -0.23035096 -0.51026276 -0.32626722 0.14547709 -491.85917 0 62100 -491.85917 -491.85917 -0.13197019 -0.069507289 0.09369148 -0.42009477 -491.85917 0 62200 -491.85917 -491.85917 -0.0054341541 -0.0024482444 -0.0040626501 -0.0097915676 -491.85917 0 62300 -491.85917 -491.85917 0.00074403217 0.0006986827 0.00076359126 0.00076982255 -491.85917 0 62345 -491.85917 -491.85917 -1.2367859e-05 -0.0019726966 -0.0019650091 0.0039006021 -491.85917 0 Loop time of 5.30168 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 = energy tolerance Energy initial, next-to-last, final = -491.859165016 -491.859173358 -491.859173358 Force two-norm initial, final = 0.167707 3.81422e-06 Force max component initial, final = 0.12001 3.08646e-06 Final line search alpha, max atom move = 1 3.08646e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9041 | 4.9041 | 4.9041 | 0.0 | 92.50 Neigh | 0.012044 | 0.012044 | 0.012044 | 0.0 | 0.23 Comm | 0.11229 | 0.11229 | 0.11229 | 0.0 | 2.12 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.02 Other | | 0.2721 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 62345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62345 -491.8567 -491.8567 5.168421 -154.13526 146.40141 23.239111 -491.8567 0 62400 -491.85671 -491.85671 0.33885453 0.33837469 0.067642611 0.6105463 -491.85671 0 62500 -491.85671 -491.85671 0.024150166 -0.0024484435 0.011827953 0.063070987 -491.85671 0 62600 -491.85671 -491.85671 0.00092394543 0.0034512726 0.0076080184 -0.0082874548 -491.85671 0 62700 -491.85671 -491.85671 -2.3714866e-06 -2.6259005e-06 -2.2541354e-06 -2.2344241e-06 -491.85671 0 62800 -491.85671 -491.85671 5.5677908e-09 4.9030537e-10 2.5960447e-08 -9.7473798e-09 -491.85671 0 62809 -491.85671 -491.85671 7.041825e-08 5.4596388e-08 6.0955954e-08 9.5702407e-08 -491.85671 0 Loop time of 6.02579 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.856699887 -491.856709025 -491.856709025 Force two-norm initial, final = 0.169387 9.99453e-11 Force max component initial, final = 0.121964 7.57272e-11 Final line search alpha, max atom move = 1 7.57272e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5622 | 5.5622 | 5.5622 | 0.0 | 92.31 Neigh | 0.015993 | 0.015993 | 0.015993 | 0.0 | 0.27 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 1.96 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.02 Other | | 0.328 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 62809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62809 -491.85333 -491.85333 7.0629143 -156.32584 145.74334 31.771249 -491.85333 0 62900 -491.85334 -491.85334 0.95367027 -0.3823524 2.4117788 0.83158437 -491.85334 0 63000 -491.85334 -491.85334 0.059250606 0.12027295 0.091011569 -0.033532704 -491.85334 0 63100 -491.85334 -491.85334 0.1959268 0.1632206 0.16259778 0.26196201 -491.85334 0 63200 -491.85334 -491.85334 -0.02604524 -0.025232876 -0.038222225 -0.014680618 -491.85334 0 63300 -491.85334 -491.85334 -1.4388381e-06 -1.995266e-06 -1.2176565e-06 -1.1035917e-06 -491.85334 0 63400 -491.85334 -491.85334 9.4093768e-09 1.2981056e-08 9.3742609e-09 5.8728134e-09 -491.85334 0 63474 -491.85334 -491.85334 4.2191443e-09 5.5717658e-09 8.5924225e-10 6.226425e-09 -491.85334 0 Loop time of 8.60419 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 = -491.853327701 -491.853337916 -491.853337916 Force two-norm initial, final = 0.171246 7.07885e-12 Force max component initial, final = 0.123698 4.92684e-12 Final line search alpha, max atom move = 1 4.92684e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9021 | 7.9021 | 7.9021 | 0.0 | 91.84 Neigh | 0.0078359 | 0.0078359 | 0.0078359 | 0.0 | 0.09 Comm | 0.17568 | 0.17568 | 0.17568 | 0.0 | 2.04 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.02 Other | | 0.5169 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63474 -491.8491 -491.8491 7.8712502 -163.51899 147.79117 39.341578 -491.8491 0 63500 -491.84911 -491.84911 -4.6746849 -3.0487374 -0.35657895 -10.618738 -491.84911 0 63600 -491.84911 -491.84911 -0.016758775 -0.19975739 -0.040785742 0.19026681 -491.84911 0 63700 -491.84911 -491.84911 0.037354725 0.055060867 0.028602552 0.028400755 -491.84911 0 63800 -491.84911 -491.84911 -0.0061658342 0.05191898 -0.016216447 -0.054200035 -491.84911 0 63900 -491.84911 -491.84911 -0.01597776 -0.021969591 -0.017319621 -0.0086440681 -491.84911 0 64000 -491.84911 -491.84911 0.00065004932 0.00079461154 0.0010630197 9.2516744e-05 -491.84911 0 64075 -491.84911 -491.84911 -0.00014796545 -0.00042654074 -0.00035129537 0.00033393977 -491.84911 0 Loop time of 7.8013 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.849097632 -491.849109508 -491.849109508 Force two-norm initial, final = 0.17754 8.25831e-07 Force max component initial, final = 0.12939 3.3754e-07 Final line search alpha, max atom move = 1 3.3754e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2831 | 7.2831 | 7.2831 | 0.0 | 93.36 Neigh | 0.02004 | 0.02004 | 0.02004 | 0.0 | 0.26 Comm | 0.12817 | 0.12817 | 0.12817 | 0.0 | 1.64 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01 Modify | 0.0094001 | 0.0094001 | 0.0094001 | 0.0 | 0.12 Other | | 0.3602 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64075 -491.84407 -491.84407 11.465535 -158.46461 144.30459 48.556624 -491.84407 0 64100 -491.84408 -491.84408 -1.8819614 -1.9761739 -1.4384192 -2.231291 -491.84408 0 64200 -491.84408 -491.84408 -0.046972982 -0.26895843 0.11668334 0.011356147 -491.84408 0 64300 -491.84408 -491.84408 0.0061898557 0.032101874 0.019045385 -0.032577691 -491.84408 0 64400 -491.84408 -491.84408 -0.0032208194 -0.0027119142 -0.0044597089 -0.0024908352 -491.84408 0 64500 -491.84408 -491.84408 3.4674494e-07 3.5934934e-07 -2.7204642e-07 9.529319e-07 -491.84408 0 64576 -491.84408 -491.84408 5.1218518e-09 6.0087339e-09 -3.31456e-10 9.6882776e-09 -491.84408 0 Loop time of 6.56772 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 = -491.844070107 -491.844083146 -491.844083146 Force two-norm initial, final = 0.174421 1.01158e-11 Force max component initial, final = 0.125392 7.66619e-12 Final line search alpha, max atom move = 1 7.66619e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0722 | 6.0722 | 6.0722 | 0.0 | 92.46 Neigh | 0.036459 | 0.036459 | 0.036459 | 0.0 | 0.56 Comm | 0.13125 | 0.13125 | 0.13125 | 0.0 | 2.00 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.02 Other | | 0.3265 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 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 : 64576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64576 -491.83829 -491.83829 15.977114 -156.86612 143.61226 61.185207 -491.83829 0 64600 -491.8383 -491.8383 -3.3354663 -6.338931 -1.3970524 -2.2704154 -491.8383 0 64700 -491.8383 -491.8383 -0.33469553 -0.68834024 -0.40934922 0.09360288 -491.8383 0 64800 -491.8383 -491.8383 -0.044591002 -0.10470111 0.0061014526 -0.035173348 -491.8383 0 64900 -491.8383 -491.8383 3.7436426e-05 -0.0091967468 0.0080555799 0.0012534762 -491.8383 0 65000 -491.8383 -491.8383 -2.5040401e-08 -3.2734508e-08 -1.8008497e-08 -2.4378197e-08 -491.8383 0 65100 -491.8383 -491.8383 2.6428775e-08 1.5686583e-07 -7.523968e-08 -2.3398248e-09 -491.8383 0 65125 -491.8383 -491.8383 -2.3032115e-09 -4.8259616e-09 -2.9036687e-09 8.199959e-10 -491.8383 0 Loop time of 7.11453 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 = -491.838287437 -491.838302489 -491.838302489 Force two-norm initial, final = 0.175801 7.15011e-12 Force max component initial, final = 0.124127 3.81904e-12 Final line search alpha, max atom move = 1 3.81904e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6961 | 6.6961 | 6.6961 | 0.0 | 94.12 Neigh | 0.040435 | 0.040435 | 0.040435 | 0.0 | 0.57 Comm | 0.10719 | 0.10719 | 0.10719 | 0.0 | 1.51 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.30 Other | | 0.2489 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 65125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65125 -491.8318 -491.8318 12.538831 -163.199 140.15861 60.656886 -491.8318 0 65200 -491.83182 -491.83182 -1.8369547 -3.9901531 3.0791928 -4.5999039 -491.83182 0 65300 -491.83182 -491.83182 0.38160019 0.53862607 0.26553375 0.34064076 -491.83182 0 65400 -491.83182 -491.83182 -0.18059328 -0.20743331 -0.24271553 -0.091631003 -491.83182 0 65500 -491.83182 -491.83182 -0.038593225 -0.074099349 0.084205047 -0.12588537 -491.83182 0 65600 -491.83182 -491.83182 -0.00035641189 -0.00059264713 0.00018641412 -0.00066300266 -491.83182 0 65700 -491.83182 -491.83182 -7.472229e-07 5.0791855e-07 -7.962944e-06 5.2133568e-06 -491.83182 0 65800 -491.83182 -491.83182 1.338019e-09 9.7824938e-09 3.4620369e-09 -9.2304735e-09 -491.83182 0 65882 -491.83182 -491.83182 -2.6824084e-09 1.0107087e-08 -3.1940695e-08 1.3786383e-08 -491.83182 0 Loop time of 9.81909 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.83180066 -491.831816774 -491.831816774 Force two-norm initial, final = 0.177688 3.35217e-11 Force max component initial, final = 0.12914 2.52735e-11 Final line search alpha, max atom move = 1 2.52735e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0775 | 9.0775 | 9.0775 | 0.0 | 92.45 Neigh | 0.048193 | 0.048193 | 0.048193 | 0.0 | 0.49 Comm | 0.15728 | 0.15728 | 0.15728 | 0.0 | 1.60 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.02 Other | | 0.5342 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 65882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65882 -491.82466 -491.82466 14.902012 -162.55314 139.87473 67.384445 -491.82466 0 65900 -491.82467 -491.82467 -9.4004751 0.63546346 -7.3100911 -21.526798 -491.82467 0 66000 -491.82467 -491.82467 0.57530766 0.62827073 0.24914079 0.84851145 -491.82467 0 66100 -491.82467 -491.82467 0.059425826 0.099158072 -0.13965424 0.21877364 -491.82467 0 66126 -491.82467 -491.82467 0.068405471 -0.002770178 0.09841698 0.10956961 -491.82467 0 Loop time of 3.19582 on 1 procs for 244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.824656455 -491.824674327 -491.824674327 Force two-norm initial, final = 0.178862 0.000128612 Force max component initial, final = 0.128629 8.67023e-05 Final line search alpha, max atom move = 1 8.67023e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8979 | 2.8979 | 2.8979 | 0.0 | 90.68 Neigh | 0.036443 | 0.036443 | 0.036443 | 0.0 | 1.14 Comm | 0.075306 | 0.075306 | 0.075306 | 0.0 | 2.36 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.02 Other | | 0.1855 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 66126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66126 -491.81691 -491.81691 16.254867 -162.81463 138.34734 73.231887 -491.81691 0 66200 -491.81693 -491.81693 0.75879663 2.1565208 1.0503048 -0.93043571 -491.81693 0 66300 -491.81693 -491.81693 0.017367242 -0.0058472485 0.093251677 -0.035302704 -491.81693 0 66400 -491.81693 -491.81693 -0.0050313559 -0.0031067328 -0.011000648 -0.00098668655 -491.81693 0 66500 -491.81693 -491.81693 -0.0012841873 -0.0017389509 -0.00088093145 -0.0012326796 -491.81693 0 66600 -491.81693 -491.81693 -4.0989999e-08 -3.3727848e-08 -8.7872828e-08 -1.3693195e-09 -491.81693 0 66687 -491.81693 -491.81693 1.1811244e-08 7.1681688e-09 3.042659e-08 -2.1610275e-09 -491.81693 0 Loop time of 7.30034 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 = -491.816905776 -491.81692534 -491.81692534 Force two-norm initial, final = 0.179873 2.76252e-11 Force max component initial, final = 0.128837 2.40759e-11 Final line search alpha, max atom move = 1 2.40759e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8413 | 6.8413 | 6.8413 | 0.0 | 93.71 Neigh | 0.023798 | 0.023798 | 0.023798 | 0.0 | 0.33 Comm | 0.1492 | 0.1492 | 0.1492 | 0.0 | 2.04 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.02 Other | | 0.2846 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 66687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66687 -491.8086 -491.8086 18.339714 -161.6773 138.1913 78.505141 -491.8086 0 66700 -491.80862 -491.80862 -5.1943052 -16.635604 20.709008 -19.656319 -491.80862 0 66800 -491.80862 -491.80862 -1.4333295 -0.52606741 -3.4399515 -0.33396975 -491.80862 0 66900 -491.80862 -491.80862 -0.57250831 -0.69171589 -0.59398521 -0.43182383 -491.80862 0 67000 -491.80862 -491.80862 -0.059073953 0.038666561 -0.051056486 -0.16483193 -491.80862 0 67100 -491.80862 -491.80862 0.0075440119 0.016082759 0.0091732709 -0.0026239939 -491.80862 0 67200 -491.80862 -491.80862 -2.8120061e-05 -0.00012037293 -3.3629207e-05 6.9641956e-05 -491.80862 0 67300 -491.80862 -491.80862 -3.6002008e-07 4.7021491e-07 -3.9479847e-07 -1.1554767e-06 -491.80862 0 67400 -491.80862 -491.80862 8.0274742e-08 2.9797494e-07 1.6550447e-07 -2.2265518e-07 -491.80862 0 67438 -491.80862 -491.80862 -1.7067532e-08 2.2021553e-08 -7.3861041e-08 6.3689078e-10 -491.80862 0 Loop time of 9.73258 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 = -491.808601694 -491.808622915 -491.808622915 Force two-norm initial, final = 0.180712 6.14016e-11 Force max component initial, final = 0.127939 5.84451e-11 Final line search alpha, max atom move = 1 5.84451e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9933 | 8.9933 | 8.9933 | 0.0 | 92.40 Neigh | 0.064629 | 0.064629 | 0.064629 | 0.0 | 0.66 Comm | 0.18103 | 0.18103 | 0.18103 | 0.0 | 1.86 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0015604 | 0.0015604 | 0.0015604 | 0.0 | 0.02 Other | | 0.4916 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 67438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67438 -491.7998 -491.7998 18.408715 -164.2073 134.76888 84.664561 -491.7998 0 67500 -491.79982 -491.79982 0.36247189 3.776029 0.73941104 -3.4280243 -491.79982 0 67600 -491.79982 -491.79982 -0.07432748 0.31003817 -0.25257875 -0.28044187 -491.79982 0 67700 -491.79982 -491.79982 -0.0039922173 -0.0039196245 0.00065802721 -0.0087150545 -491.79982 0 67800 -491.79982 -491.79982 4.0928935e-08 3.4611819e-06 -3.7995341e-06 4.6113903e-07 -491.79982 0 67900 -491.79982 -491.79982 3.9230141e-09 2.0718674e-08 4.6585158e-09 -1.3608148e-08 -491.79982 0 68000 -491.79982 -491.79982 -5.1819316e-09 -9.5650627e-09 -2.0333776e-09 -3.9473545e-09 -491.79982 0 68016 -491.79982 -491.79982 5.4649527e-09 1.0584401e-08 2.7447656e-09 3.0656915e-09 -491.79982 0 Loop time of 7.48487 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 = -491.79979893 -491.79982186 -491.79982186 Force two-norm initial, final = 0.182415 9.67154e-12 Force max component initial, final = 0.129942 8.37637e-12 Final line search alpha, max atom move = 1 8.37637e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9506 | 6.9506 | 6.9506 | 0.0 | 92.86 Neigh | 0.027769 | 0.027769 | 0.027769 | 0.0 | 0.37 Comm | 0.16697 | 0.16697 | 0.16697 | 0.0 | 2.23 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.02 Other | | 0.338 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68016 -491.79055 -491.79055 19.856451 -160.5684 132.47016 87.667584 -491.79055 0 68100 -491.79057 -491.79057 0.41706844 -2.4179665 1.7470662 1.9221056 -491.79057 0 68200 -491.79057 -491.79057 0.0033655887 -0.029832709 -0.079968169 0.11989764 -491.79057 0 68300 -491.79057 -491.79057 0.046182857 0.034527881 0.067251985 0.036768705 -491.79057 0 68400 -491.79057 -491.79057 -6.8078647e-05 0.0024237471 0.0014991997 -0.0041271828 -491.79057 0 68500 -491.79057 -491.79057 -2.1495952e-07 1.8850073e-07 -1.7514919e-07 -6.5823011e-07 -491.79057 0 68600 -491.79057 -491.79057 2.3029059e-08 3.7818988e-09 2.388303e-08 4.1422247e-08 -491.79057 0 68700 -491.79057 -491.79057 -4.6257893e-09 -4.7275949e-09 -1.3166898e-08 4.0171249e-09 -491.79057 0 68771 -491.79057 -491.79057 3.1432622e-09 1.9991469e-09 5.5212952e-09 1.9093443e-09 -491.79057 0 Loop time of 9.80468 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 = -491.790546965 -491.790571065 -491.790571065 Force two-norm initial, final = 0.180353 5.32225e-12 Force max component initial, final = 0.127064 4.36902e-12 Final line search alpha, max atom move = 1 4.36902e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0474 | 9.0474 | 9.0474 | 0.0 | 92.28 Neigh | 0.031929 | 0.031929 | 0.031929 | 0.0 | 0.33 Comm | 0.16923 | 0.16923 | 0.16923 | 0.0 | 1.73 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.02 Other | | 0.5542 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68771 -491.7809 -491.7809 22.16963 -158.11684 132.76833 91.857402 -491.7809 0 68800 -491.78092 -491.78092 2.8813655 7.8271662 -6.2637191 7.0806495 -491.78092 0 68900 -491.78092 -491.78092 2.2865142 2.5145226 4.726184 -0.38116399 -491.78092 0 69000 -491.78092 -491.78092 0.50906323 1.0773795 -0.040916553 0.49072677 -491.78092 0 69100 -491.78092 -491.78092 0.17611852 0.2658672 -0.022228737 0.2847171 -491.78092 0 69200 -491.78092 -491.78092 -0.0023206438 -0.0025125836 -0.0023392014 -0.0021101465 -491.78092 0 69300 -491.78092 -491.78092 3.8121756e-06 2.9359062e-06 4.5627125e-06 3.9379081e-06 -491.78092 0 69400 -491.78092 -491.78092 1.7158601e-07 2.9602227e-07 1.904867e-08 1.9968707e-07 -491.78092 0 69434 -491.78092 -491.78092 -9.1039535e-08 -6.4176761e-08 -1.0012165e-07 -1.088202e-07 -491.78092 0 Loop time of 8.63433 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.780898334 -491.780923841 -491.780923841 Force two-norm initial, final = 0.180586 1.37372e-10 Force max component initial, final = 0.125125 8.61132e-11 Final line search alpha, max atom move = 1 8.61132e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0135 | 8.0135 | 8.0135 | 0.0 | 92.81 Neigh | 0.035785 | 0.035785 | 0.035785 | 0.0 | 0.41 Comm | 0.1559 | 0.1559 | 0.1559 | 0.0 | 1.81 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.013617 | 0.013617 | 0.013617 | 0.0 | 0.16 Other | | 0.4151 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 69434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69434 -491.7709 -491.7709 19.962406 -160.86959 126.7205 94.036309 -491.7709 0 69500 -491.77093 -491.77093 2.1301625 4.1071399 0.89532444 1.3880231 -491.77093 0 69600 -491.77093 -491.77093 0.1301786 0.39777635 0.035267501 -0.042508049 -491.77093 0 69700 -491.77093 -491.77093 0.01200931 0.029557989 0.061154065 -0.054684123 -491.77093 0 69800 -491.77093 -491.77093 -0.00085781712 -0.0035188784 -0.0059524786 0.0068979057 -491.77093 0 69900 -491.77093 -491.77093 1.6622744e-06 -8.2713434e-07 3.892391e-06 1.9215667e-06 -491.77093 0 70000 -491.77093 -491.77093 4.0683305e-08 7.4833356e-08 -4.5315129e-08 9.2531687e-08 -491.77093 0 70100 -491.77093 -491.77093 -8.4560655e-08 -1.8831771e-07 -1.2444392e-08 -5.2919865e-08 -491.77093 0 70200 -491.77093 -491.77093 -4.9072678e-08 2.0420427e-08 -6.8216649e-08 -9.942181e-08 -491.77093 0 70203 -491.77093 -491.77093 6.9464144e-09 -5.4017822e-10 1.728846e-08 4.0909614e-09 -491.77093 0 Loop time of 9.98941 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 = -491.770904088 -491.770930505 -491.770930505 Force two-norm initial, final = 0.180203 1.88583e-11 Force max component initial, final = 0.127305 1.36808e-11 Final line search alpha, max atom move = 1 1.36808e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3215 | 9.3215 | 9.3215 | 0.0 | 93.31 Neigh | 0.01555 | 0.01555 | 0.01555 | 0.0 | 0.16 Comm | 0.19892 | 0.19892 | 0.19892 | 0.0 | 1.99 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.02 Other | | 0.4514 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70203 -491.76061 -491.76061 22.565969 -156.77999 125.90282 98.575075 -491.76061 0 70300 -491.76064 -491.76064 1.5733863 -0.69902925 4.3695119 1.0496762 -491.76064 0 70400 -491.76064 -491.76064 0.35428492 0.073138662 0.82448716 0.16522893 -491.76064 0 70500 -491.76064 -491.76064 -0.052614777 -0.16602385 0.047533292 -0.039353776 -491.76064 0 70600 -491.76064 -491.76064 0.0037264679 -2.7950508e-05 -0.007946527 0.019153881 -491.76064 0 70700 -491.76064 -491.76064 1.5430388e-06 1.674978e-07 2.4787539e-06 1.9828647e-06 -491.76064 0 70737 -491.76064 -491.76064 6.2889732e-08 4.9298601e-08 1.8548957e-07 -4.6118979e-08 -491.76064 0 Loop time of 6.94082 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 = -491.760612183 -491.760639788 -491.760639788 Force two-norm initial, final = 0.179228 1.59813e-10 Force max component initial, final = 0.12407 1.46784e-10 Final line search alpha, max atom move = 1 1.46784e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4601 | 6.4601 | 6.4601 | 0.0 | 93.07 Neigh | 0.04404 | 0.04404 | 0.04404 | 0.0 | 0.63 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 1.75 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.02 Other | | 0.3136 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70737 -491.75007 -491.75007 23.100726 -155.89752 125.24859 99.951109 -491.75007 0 70800 -491.7501 -491.7501 0.85088309 1.2192191 0.70971758 0.62371255 -491.7501 0 70900 -491.7501 -491.7501 0.019958881 0.023747146 0.012186489 0.023943007 -491.7501 0 70929 -491.7501 -491.7501 -0.0084171537 -0.0099256969 -0.0113763 -0.0039494646 -491.7501 0 Loop time of 2.55348 on 1 procs for 192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.750073048 -491.750101419 -491.750101419 Force two-norm initial, final = 0.179032 1.57087e-05 Force max component initial, final = 0.123373 9.00258e-06 Final line search alpha, max atom move = 1 9.00258e-06 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3415 | 2.3415 | 2.3415 | 0.0 | 91.70 Neigh | 0.076146 | 0.076146 | 0.076146 | 0.0 | 2.98 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.85 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.0085833 | 0.0085833 | 0.0085833 | 0.0 | 0.34 Other | | 0.1055 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 70929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70929 -491.73933 -491.73933 22.556785 -154.31574 120.20318 101.78291 -491.73933 0 71000 -491.73936 -491.73936 0.65975562 0.62067205 0.70949415 0.64910066 -491.73936 0 71100 -491.73936 -491.73936 0.10644985 -0.23820728 0.22588793 0.33166889 -491.73936 0 71200 -491.73936 -491.73936 0.046426438 0.010219232 0.060970596 0.068089486 -491.73936 0 71300 -491.73936 -491.73936 -0.00049460712 -0.002546501 0.001842673 -0.00077999339 -491.73936 0 71400 -491.73936 -491.73936 -3.6114868e-07 -3.5132618e-07 -4.1509786e-07 -3.17022e-07 -491.73936 0 71485 -491.73936 -491.73936 8.3500415e-10 -1.0265346e-09 -3.2330934e-09 6.7646405e-09 -491.73936 0 Loop time of 7.2284 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.739332387 -491.739361227 -491.739361227 Force two-norm initial, final = 0.176715 8.78047e-12 Force max component initial, final = 0.122123 5.35334e-12 Final line search alpha, max atom move = 1 5.35334e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6638 | 6.6638 | 6.6638 | 0.0 | 92.19 Neigh | 0.047973 | 0.047973 | 0.047973 | 0.0 | 0.66 Comm | 0.12905 | 0.12905 | 0.12905 | 0.0 | 1.79 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.02 Other | | 0.3861 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 71485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71485 -491.72844 -491.72844 22.91599 -152.00135 117.43715 103.31217 -491.72844 0 71500 -491.72846 -491.72846 5.2789707 5.4993757 7.3004804 3.037056 -491.72846 0 71600 -491.72847 -491.72847 0.65415944 -0.24056565 1.586003 0.61704098 -491.72847 0 71700 -491.72847 -491.72847 0.26011779 1.1571403 -0.24516991 -0.13161699 -491.72847 0 71800 -491.72847 -491.72847 0.08306338 0.28922042 -0.25049925 0.21046897 -491.72847 0 71900 -491.72847 -491.72847 0.0043741418 0.0074535154 0.00098320996 0.0046857002 -491.72847 0 72000 -491.72847 -491.72847 -2.0281482e-08 2.4584117e-06 -2.470991e-06 -4.8265209e-08 -491.72847 0 72027 -491.72847 -491.72847 -8.5557708e-08 -2.418312e-07 -1.3908311e-07 1.2424118e-07 -491.72847 0 Loop time of 7.06447 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.728436385 -491.728465605 -491.728465605 Force two-norm initial, final = 0.174905 2.86467e-10 Force max component initial, final = 0.120293 1.91397e-10 Final line search alpha, max atom move = 1 1.91397e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4596 | 6.4596 | 6.4596 | 0.0 | 91.44 Neigh | 0.072057 | 0.072057 | 0.072057 | 0.0 | 1.02 Comm | 0.16521 | 0.16521 | 0.16521 | 0.0 | 2.34 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.02 Other | | 0.3661 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 72027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72027 -491.71743 -491.71743 27.566209 -145.26907 117.05146 110.91624 -491.71743 0 72100 -491.71746 -491.71746 -2.6885391 -0.78667952 -5.4451284 -1.8338094 -491.71746 0 72200 -491.71746 -491.71746 -0.44930486 -2.1837973 1.4288114 -0.59292873 -491.71746 0 72300 -491.71746 -491.71746 -0.29841347 -0.10000991 -0.47960411 -0.31562639 -491.71746 0 72400 -491.71746 -491.71746 0.015297421 0.062076771 0.095127382 -0.11131189 -491.71746 0 72500 -491.71746 -491.71746 0.0003243221 0.00031176768 0.00035948511 0.0003017135 -491.71746 0 72600 -491.71746 -491.71746 1.4719031e-07 -1.0439037e-06 1.1315093e-06 3.5396534e-07 -491.71746 0 72700 -491.71746 -491.71746 5.8128293e-08 4.5623955e-07 -2.2514256e-07 -5.671211e-08 -491.71746 0 72748 -491.71746 -491.71746 -8.849936e-09 1.3081825e-08 -1.7158677e-09 -3.7915765e-08 -491.71746 0 Loop time of 9.40875 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 = energy tolerance Energy initial, next-to-last, final = -491.717434619 -491.71746493 -491.71746493 Force two-norm initial, final = 0.174142 5.18664e-11 Force max component initial, final = 0.114966 3.00062e-11 Final line search alpha, max atom move = 1 3.00062e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7178 | 8.7178 | 8.7178 | 0.0 | 92.66 Neigh | 0.031501 | 0.031501 | 0.031501 | 0.0 | 0.33 Comm | 0.19441 | 0.19441 | 0.19441 | 0.0 | 2.07 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.02 Other | | 0.4631 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 72748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72748 -491.70638 -491.70638 21.8058 -148.02183 111.5493 101.88993 -491.70638 0 72800 -491.7064 -491.7064 6.3489438 4.3137813 5.9916335 8.7414166 -491.7064 0 72900 -491.7064 -491.7064 0.0053662863 -0.008220919 -0.00082544948 0.025145227 -491.7064 0 73000 -491.7064 -491.7064 0.0016905462 0.0035099369 0.0021010435 -0.00053934193 -491.7064 0 73100 -491.7064 -491.7064 1.1461697e-06 1.1436972e-05 3.9495619e-07 -8.3934191e-06 -491.7064 0 73200 -491.7064 -491.7064 -1.8993061e-08 -3.9048901e-08 -2.5788975e-08 7.8586934e-09 -491.7064 0 73293 -491.7064 -491.7064 5.4075877e-09 7.6029678e-09 6.7900723e-10 7.9407882e-09 -491.7064 0 Loop time of 7.08938 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.706375685 -491.706404721 -491.706404721 Force two-norm initial, final = 0.169827 9.1957e-12 Force max component initial, final = 0.117147 6.28436e-12 Final line search alpha, max atom move = 1 6.28436e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5839 | 6.5839 | 6.5839 | 0.0 | 92.87 Neigh | 0.027678 | 0.027678 | 0.027678 | 0.0 | 0.39 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 1.56 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.02 Other | | 0.3658 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73293 -491.69529 -491.69529 23.339644 -143.69243 108.48545 105.22591 -491.69529 0 73300 -491.69532 -491.69532 -8.737463 4.4516387 -24.040823 -6.6232051 -491.69532 0 73400 -491.69532 -491.69532 0.060493853 0.057243996 0.29225387 -0.16801631 -491.69532 0 73440 -491.69532 -491.69532 0.04340474 0.059552944 0.12487727 -0.054215998 -491.69532 0 Loop time of 1.94937 on 1 procs for 147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.695294898 -491.695324097 -491.695324097 Force two-norm initial, final = 0.16753 0.000118424 Force max component initial, final = 0.113722 9.88282e-05 Final line search alpha, max atom move = 1 9.88282e-05 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7748 | 1.7748 | 1.7748 | 0.0 | 91.05 Neigh | 0.023838 | 0.023838 | 0.023838 | 0.0 | 1.22 Comm | 0.052818 | 0.052818 | 0.052818 | 0.0 | 2.71 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.00 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.02 Other | | 0.09748 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 73440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73440 -491.68423 -491.68423 23.364096 -140.40304 105.45549 105.03983 -491.68423 0 73500 -491.68426 -491.68426 -0.66567906 1.2140232 2.3717172 -5.5827776 -491.68426 0 73600 -491.68426 -491.68426 -0.025149049 -0.23776953 -0.08498361 0.247306 -491.68426 0 73700 -491.68426 -491.68426 -0.00019489139 -0.0020404204 -0.00069027922 0.0021460255 -491.68426 0 73800 -491.68426 -491.68426 -9.0703397e-08 -2.4656543e-06 1.1729427e-06 1.0206015e-06 -491.68426 0 73871 -491.68426 -491.68426 3.7107991e-08 1.2804599e-07 2.1539265e-09 -1.8875945e-08 -491.68426 0 Loop time of 5.59479 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.684234536 -491.684263355 -491.684263355 Force two-norm initial, final = 0.164463 1.04309e-10 Force max component initial, final = 0.11112 1.01347e-10 Final line search alpha, max atom move = 1 1.01347e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2382 | 5.2382 | 5.2382 | 0.0 | 93.63 Neigh | 0.0077071 | 0.0077071 | 0.0077071 | 0.0 | 0.14 Comm | 0.13554 | 0.13554 | 0.13554 | 0.0 | 2.42 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.02 Other | | 0.2122 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 73871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73871 -491.67324 -491.67324 24.191416 -136.57169 102.52372 106.62222 -491.67324 0 73900 -491.67326 -491.67326 -2.7754867 11.588039 2.8391371 -22.753636 -491.67326 0 74000 -491.67326 -491.67326 -0.033483397 -0.099953772 0.081267061 -0.081763479 -491.67326 0 74100 -491.67326 -491.67326 -0.00087620918 -0.00065245147 -0.0028861074 0.0009099313 -491.67326 0 74200 -491.67326 -491.67326 -8.2823352e-05 0.00028837314 -0.00061721367 8.0370471e-05 -491.67326 0 74300 -491.67326 -491.67326 2.1239642e-08 1.3028358e-09 -1.0040349e-09 6.3420125e-08 -491.67326 0 74400 -491.67326 -491.67326 3.7285027e-08 7.069555e-09 5.1505026e-08 5.32805e-08 -491.67326 0 74423 -491.67326 -491.67326 -3.2701581e-08 -5.6506854e-08 -9.9733559e-09 -3.1624534e-08 -491.67326 0 Loop time of 7.15726 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.673235651 -491.673264192 -491.673264192 Force two-norm initial, final = 0.161886 5.37966e-11 Force max component initial, final = 0.108089 4.47249e-11 Final line search alpha, max atom move = 1 4.47249e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6554 | 6.6554 | 6.6554 | 0.0 | 92.99 Neigh | 0.044445 | 0.044445 | 0.044445 | 0.0 | 0.62 Comm | 0.15676 | 0.15676 | 0.15676 | 0.0 | 2.19 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.02 Other | | 0.2992 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 74423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74423 -491.66234 -491.66234 23.020346 -133.38397 98.773639 103.67136 -491.66234 0 74500 -491.66236 -491.66236 -1.0345222 -1.7819155 -0.88033675 -0.44131422 -491.66236 0 74600 -491.66236 -491.66236 -0.91787254 -0.32687913 -0.91140469 -1.5153338 -491.66236 0 74700 -491.66236 -491.66236 -0.20065859 -0.067615987 -0.26271373 -0.27164606 -491.66236 0 74800 -491.66236 -491.66236 0.14647082 0.77009087 -0.50717704 0.17649861 -491.66236 0 74900 -491.66236 -491.66236 0.013077225 0.017897364 0.0023823033 0.018952009 -491.66236 0 75000 -491.66236 -491.66236 0.00021356855 0.00032791917 0.00010225595 0.00021053054 -491.66236 0 75100 -491.66236 -491.66236 5.8655049e-07 4.045253e-07 6.9560761e-07 6.5951856e-07 -491.66236 0 75200 -491.66236 -491.66236 -3.260558e-08 -1.7527195e-08 -4.1012158e-08 -3.9277386e-08 -491.66236 0 75221 -491.66236 -491.66236 5.9897707e-09 9.4838444e-09 6.3176363e-09 2.1678315e-09 -491.66236 0 Loop time of 10.3205 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.66233694 -491.662364492 -491.662364492 Force two-norm initial, final = 0.157443 1.2107e-11 Force max component initial, final = 0.105567 7.5065e-12 Final line search alpha, max atom move = 1 7.5065e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6564 | 9.6564 | 9.6564 | 0.0 | 93.56 Neigh | 0.016101 | 0.016101 | 0.016101 | 0.0 | 0.16 Comm | 0.21036 | 0.21036 | 0.21036 | 0.0 | 2.04 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.02 Other | | 0.4356 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 75221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75221 -491.65157 -491.65157 23.733614 -129.44328 96.156355 104.48776 -491.65157 0 75300 -491.6516 -491.6516 -1.562764 -2.9496985 -1.4934501 -0.24514339 -491.6516 0 75400 -491.6516 -491.6516 -0.0058849431 -0.025304082 -0.0093999317 0.017049184 -491.6516 0 75420 -491.6516 -491.6516 0.074427215 0.010625011 0.057389313 0.15526732 -491.6516 0 Loop time of 2.60476 on 1 procs for 199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.651574691 -491.651601652 -491.651601652 Force two-norm initial, final = 0.154632 0.000131698 Force max component initial, final = 0.10245 0.000122887 Final line search alpha, max atom move = 1 0.000122887 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4268 | 2.4268 | 2.4268 | 0.0 | 93.17 Neigh | 0.011738 | 0.011738 | 0.011738 | 0.0 | 0.45 Comm | 0.041774 | 0.041774 | 0.041774 | 0.0 | 1.60 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.02 Other | | 0.1239 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 75420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75420 -491.64099 -491.64099 23.450575 -124.84233 93.697676 101.49638 -491.64099 0 75500 -491.64101 -491.64101 2.1255616 -0.18901206 2.6202672 3.9454298 -491.64101 0 75600 -491.64101 -491.64101 0.17542713 0.12321689 0.24535276 0.15771174 -491.64101 0 75700 -491.64101 -491.64101 0.0029844657 0.0054617747 0.0019215053 0.0015701171 -491.64101 0 75770 -491.64101 -491.64101 0.0002918206 -0.00060126849 -0.0009739606 0.0024506909 -491.64101 0 Loop time of 4.55834 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.640987815 -491.641013624 -491.641013624 Force two-norm initial, final = 0.149911 2.16086e-06 Force max component initial, final = 0.0988096 1.93964e-06 Final line search alpha, max atom move = 1 1.93964e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2513 | 4.2513 | 4.2513 | 0.0 | 93.26 Neigh | 0.019974 | 0.019974 | 0.019974 | 0.0 | 0.44 Comm | 0.082487 | 0.082487 | 0.082487 | 0.0 | 1.81 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.02 Other | | 0.2036 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 75770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75770 -491.63061 -491.63061 21.97647 -121.3647 88.388705 98.90541 -491.63061 0 75800 -491.63063 -491.63063 2.5869059 -1.6921087 0.46331804 8.9895084 -491.63063 0 75900 -491.63063 -491.63063 -1.5624783 -3.1964177 0.0098221525 -1.5008392 -491.63063 0 76000 -491.63063 -491.63063 0.36580948 0.42034808 0.36592188 0.31115849 -491.63063 0 76100 -491.63063 -491.63063 0.20978269 0.4599648 -0.085079647 0.25446292 -491.63063 0 76200 -491.63063 -491.63063 0.0045736127 0.0027957407 0.0088748652 0.0020502322 -491.63063 0 76300 -491.63063 -491.63063 5.7828717e-05 6.4183727e-05 4.7031434e-05 6.227099e-05 -491.63063 0 76361 -491.63063 -491.63063 -1.6829112e-07 8.8233126e-07 -4.1201226e-06 2.732918e-06 -491.63063 0 Loop time of 7.64958 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 = -491.63060778 -491.630632331 -491.630632331 Force two-norm initial, final = 0.14483 4.36571e-09 Force max component initial, final = 0.0960584 3.26096e-09 Final line search alpha, max atom move = 1 3.26096e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1283 | 7.1283 | 7.1283 | 0.0 | 93.19 Neigh | 0.019996 | 0.019996 | 0.019996 | 0.0 | 0.26 Comm | 0.095282 | 0.095282 | 0.095282 | 0.0 | 1.25 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.02 Other | | 0.4045 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 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 : 76361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76361 -491.62047 -491.62047 21.48719 -117.01983 84.811964 96.669436 -491.62047 0 76400 -491.62049 -491.62049 2.3929182 2.1024221 1.966067 3.1102654 -491.62049 0 76500 -491.62049 -491.62049 0.077428901 0.070745276 0.076902935 0.084638493 -491.62049 0 76600 -491.62049 -491.62049 -0.037361459 -0.07825935 -0.037155715 0.0033306874 -491.62049 0 76700 -491.62049 -491.62049 -0.00023900002 7.8986444e-05 -6.5901765e-05 -0.00073008472 -491.62049 0 76800 -491.62049 -491.62049 6.6340436e-08 -4.4306776e-08 2.1961116e-07 2.371692e-08 -491.62049 0 76900 -491.62049 -491.62049 -1.8908302e-08 8.7586857e-09 -3.9974265e-08 -2.5509328e-08 -491.62049 0 76987 -491.62049 -491.62049 -2.091132e-09 -2.1278657e-09 -1.7925371e-09 -2.3529933e-09 -491.62049 0 Loop time of 8.11433 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 = energy tolerance Energy initial, next-to-last, final = -491.620467162 -491.620490479 -491.620490479 Force two-norm initial, final = 0.140116 4.53764e-12 Force max component initial, final = 0.0926207 1.86236e-12 Final line search alpha, max atom move = 1 1.86236e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5101 | 7.5101 | 7.5101 | 0.0 | 92.55 Neigh | 0.048831 | 0.048831 | 0.048831 | 0.0 | 0.60 Comm | 0.14405 | 0.14405 | 0.14405 | 0.0 | 1.78 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.02 Other | | 0.4097 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76987 -491.6106 -491.6106 20.930785 -112.52103 81.178704 94.134684 -491.6106 0 77000 -491.61062 -491.61062 0.46783465 2.3307408 -3.903263 2.9760261 -491.61062 0 77100 -491.61062 -491.61062 0.2570111 -0.49331626 1.3698836 -0.10553401 -491.61062 0 77200 -491.61062 -491.61062 0.34511201 1.1905195 0.00086718826 -0.15605068 -491.61062 0 77300 -491.61062 -491.61062 0.32161856 0.081419422 -0.0021653911 0.88560164 -491.61062 0 77400 -491.61062 -491.61062 -0.0014291482 -0.0067247727 0.00849368 -0.0060563519 -491.61062 0 77500 -491.61062 -491.61062 -0.00029283967 2.3927734e-05 0.00022942102 -0.0011318678 -491.61062 0 77600 -491.61062 -491.61062 -4.0625727e-06 4.1730796e-05 -4.2594734e-05 -1.1323781e-05 -491.61062 0 77637 -491.61062 -491.61062 5.8939516e-07 4.8325024e-06 -5.0821292e-06 2.0178122e-06 -491.61062 0 Loop time of 8.40849 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.610597249 -491.610619243 -491.610619243 Force two-norm initial, final = 0.135163 6.27089e-09 Force max component initial, final = 0.089061 4.02246e-09 Final line search alpha, max atom move = 1 4.02246e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8368 | 7.8368 | 7.8368 | 0.0 | 93.20 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 0.24 Comm | 0.12596 | 0.12596 | 0.12596 | 0.0 | 1.50 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.02 Other | | 0.4242 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 77637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77637 -491.60103 -491.60103 20.310197 -107.87635 77.493763 91.313173 -491.60103 0 77700 -491.60105 -491.60105 -2.001323 -2.847621 -1.2630754 -1.8932725 -491.60105 0 77800 -491.60105 -491.60105 0.20014135 0.43843685 0.006310567 0.15567664 -491.60105 0 77900 -491.60105 -491.60105 -6.9651902e-05 -0.0026316784 0.0021621322 0.00026059056 -491.60105 0 78000 -491.60105 -491.60105 8.393672e-07 -1.2398801e-05 8.2885486e-06 6.6283544e-06 -491.60105 0 78100 -491.60105 -491.60105 2.8996321e-08 1.524278e-08 7.9599766e-08 -7.853583e-09 -491.60105 0 78183 -491.60105 -491.60105 -2.3277862e-09 3.5051878e-09 -4.6299639e-09 -5.8585826e-09 -491.60105 0 Loop time of 7.05358 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 = -491.601027628 -491.601048227 -491.601048227 Force two-norm initial, final = 0.12998 1.0148e-11 Force max component initial, final = 0.0853857 4.6371e-12 Final line search alpha, max atom move = 1 4.6371e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5312 | 6.5312 | 6.5312 | 0.0 | 92.59 Neigh | 0.032123 | 0.032123 | 0.032123 | 0.0 | 0.46 Comm | 0.15949 | 0.15949 | 0.15949 | 0.0 | 2.26 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.02 Other | | 0.3294 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 78183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78183 -491.59179 -491.59179 19.628677 -103.09428 73.760885 88.219423 -491.59179 0 78200 -491.5918 -491.5918 4.583006 1.5499476 7.7846305 4.41444 -491.5918 0 78300 -491.59181 -491.59181 0.19214352 0.093155397 0.26456877 0.2187064 -491.59181 0 78400 -491.59181 -491.59181 0.26554408 -0.3402654 0.76922334 0.3676743 -491.59181 0 78500 -491.59181 -491.59181 0.058986382 0.053589401 0.081390748 0.041978997 -491.59181 0 78600 -491.59181 -491.59181 0.01370736 0.024946708 0.0082276161 0.0079477569 -491.59181 0 78700 -491.59181 -491.59181 4.6792308e-05 6.192246e-05 8.2855382e-05 -4.4009191e-06 -491.59181 0 78800 -491.59181 -491.59181 -3.8876574e-08 -2.9816767e-08 -4.0632947e-08 -4.6180008e-08 -491.59181 0 78900 -491.59181 -491.59181 -1.0933272e-09 -3.3312221e-09 2.7677998e-09 -2.7165592e-09 -491.59181 0 78940 -491.59181 -491.59181 -2.6727179e-09 -2.5221414e-09 -2.6280026e-09 -2.8680097e-09 -491.59181 0 Loop time of 9.79468 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.591786318 -491.591805464 -491.591805464 Force two-norm initial, final = 0.12458 4.45165e-12 Force max component initial, final = 0.0816015 2.27007e-12 Final line search alpha, max atom move = 1 2.27007e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0759 | 9.0759 | 9.0759 | 0.0 | 92.66 Neigh | 0.035913 | 0.035913 | 0.035913 | 0.0 | 0.37 Comm | 0.13727 | 0.13727 | 0.13727 | 0.0 | 1.40 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.02 Other | | 0.5436 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 78940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78940 -491.5829 -491.5829 19.867676 -97.492284 71.709439 85.385873 -491.5829 0 79000 -491.58292 -491.58292 -0.45389609 -0.33624566 0.13496331 -1.1604059 -491.58292 0 79100 -491.58292 -491.58292 -0.10075901 -0.056156369 -0.12398922 -0.12213145 -491.58292 0 79200 -491.58292 -491.58292 0.0033660182 -0.00053059558 0.0050774228 0.0055512273 -491.58292 0 79300 -491.58292 -491.58292 1.9825389e-06 -9.7045025e-07 5.2866509e-06 1.631416e-06 -491.58292 0 79400 -491.58292 -491.58292 4.0915261e-07 6.291722e-07 1.7459964e-07 4.2368599e-07 -491.58292 0 79487 -491.58292 -491.58292 6.3096437e-09 -2.6060518e-08 1.2637722e-08 3.2351728e-08 -491.58292 0 Loop time of 7.09888 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 = -491.582900306 -491.582918086 -491.582918086 Force two-norm initial, final = 0.119499 3.6074e-11 Force max component initial, final = 0.0771683 2.56072e-11 Final line search alpha, max atom move = 1 2.56072e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6103 | 6.6103 | 6.6103 | 0.0 | 93.12 Neigh | 0.036475 | 0.036475 | 0.036475 | 0.0 | 0.51 Comm | 0.11962 | 0.11962 | 0.11962 | 0.0 | 1.68 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.02 Other | | 0.3311 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 79487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79487 -491.5744 -491.5744 18.086698 -93.153233 66.14635 81.266978 -491.5744 0 79500 -491.57441 -491.57441 -2.6421892 10.203007 -11.712634 -6.4169407 -491.57441 0 79600 -491.57441 -491.57441 0.21081495 -0.41177709 -0.21820437 1.2624263 -491.57441 0 79700 -491.57441 -491.57441 0.16541192 0.13121541 0.11688379 0.24813655 -491.57441 0 79800 -491.57441 -491.57441 0.057923982 0.13099079 -0.0093901233 0.052171282 -491.57441 0 79900 -491.57441 -491.57441 0.0014121123 0.0022544319 0.0026368655 -0.00065496057 -491.57441 0 79950 -491.57441 -491.57441 8.1422549e-05 0.0001011523 0.00012876326 1.4352086e-05 -491.57441 0 Loop time of 6.03475 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.574395333 -491.574411471 -491.574411471 Force two-norm initial, final = 0.113161 7.14803e-07 Force max component initial, final = 0.0737346 1.58732e-07 Final line search alpha, max atom move = 1 1.58732e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5867 | 5.5867 | 5.5867 | 0.0 | 92.58 Neigh | 0.031969 | 0.031969 | 0.031969 | 0.0 | 0.53 Comm | 0.11932 | 0.11932 | 0.11932 | 0.0 | 1.98 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.02 Other | | 0.2955 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 79950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79950 -491.56629 -491.56629 17.242119 -88.008462 62.290796 77.444024 -491.56629 0 80000 -491.56631 -491.56631 0.90743602 -3.4658918 5.8354365 0.35276338 -491.56631 0 80100 -491.56631 -491.56631 0.05188322 0.010920587 0.020618587 0.12411049 -491.56631 0 80200 -491.56631 -491.56631 -4.638037e-05 -0.0030750829 0.0044811053 -0.0015451635 -491.56631 0 80300 -491.56631 -491.56631 4.341942e-07 -5.7275389e-05 5.7040361e-06 5.2873936e-05 -491.56631 0 80400 -491.56631 -491.56631 -1.1853077e-08 4.5023399e-08 -7.1460179e-08 -9.1224508e-09 -491.56631 0 80455 -491.56631 -491.56631 4.538728e-09 -9.8056177e-09 1.2438313e-08 1.0983489e-08 -491.56631 0 Loop time of 6.57154 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.566293244 -491.566307861 -491.566307861 Force two-norm initial, final = 0.107175 1.55809e-11 Force max component initial, final = 0.069663 9.84543e-12 Final line search alpha, max atom move = 1 9.84543e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.088 | 6.088 | 6.088 | 0.0 | 92.64 Neigh | 0.02843 | 0.02843 | 0.02843 | 0.0 | 0.43 Comm | 0.13104 | 0.13104 | 0.13104 | 0.0 | 1.99 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.02 Other | | 0.3228 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80455 -491.55862 -491.55862 14.873264 -84.077075 58.400434 70.296433 -491.55862 0 80500 -491.55863 -491.55863 -1.3627305 1.6540148 -2.8408873 -2.9013191 -491.55863 0 80600 -491.55863 -491.55863 -0.22453556 0.035167748 -0.39002691 -0.31874753 -491.55863 0 80700 -491.55863 -491.55863 -0.35560665 -0.40992048 -0.34171469 -0.31518479 -491.55863 0 80800 -491.55863 -491.55863 -0.32456216 -0.20317336 -0.32569665 -0.44481648 -491.55863 0 80900 -491.55863 -491.55863 0.00059299853 -0.0065993202 -0.0020154203 0.010393736 -491.55863 0 81000 -491.55863 -491.55863 -0.00029233041 0.0010901047 -0.00070091287 -0.001266183 -491.55863 0 81100 -491.55863 -491.55863 -0.00031939567 -0.00062739913 -3.4855064e-05 -0.00029593282 -491.55863 0 81200 -491.55863 -491.55863 -1.719894e-07 -2.0420847e-06 1.740718e-06 -2.1460155e-07 -491.55863 0 81245 -491.55863 -491.55863 3.356656e-08 9.567631e-09 2.2874801e-08 6.8257248e-08 -491.55863 0 Loop time of 10.2121 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.558616861 -491.558629686 -491.558629686 Force two-norm initial, final = 0.100303 6.06452e-11 Force max component initial, final = 0.0665518 5.4029e-11 Final line search alpha, max atom move = 1 5.4029e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5093 | 9.5093 | 9.5093 | 0.0 | 93.12 Neigh | 0.011585 | 0.011585 | 0.011585 | 0.0 | 0.11 Comm | 0.1976 | 0.1976 | 0.1976 | 0.0 | 1.94 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.02 Other | | 0.4915 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 81245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81245 -491.55139 -491.55139 16.377702 -77.315934 55.249991 71.199049 -491.55139 0 81300 -491.5514 -491.5514 1.0471079 0.72922761 1.6441587 0.76793745 -491.5514 0 81400 -491.5514 -491.5514 0.099849892 -0.30259175 0.453102 0.14903943 -491.5514 0 81500 -491.5514 -491.5514 -0.0043696638 -0.0031721133 -0.0041668113 -0.005770067 -491.5514 0 81523 -491.5514 -491.5514 0.0063401602 0.011195438 0.0030100389 0.0048150035 -491.5514 0 Loop time of 3.62069 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.551387197 -491.551399025 -491.551399025 Force two-norm initial, final = 0.0958799 1.00902e-05 Force max component initial, final = 0.0612005 8.86223e-06 Final line search alpha, max atom move = 1 8.86223e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2891 | 3.2891 | 3.2891 | 0.0 | 90.84 Neigh | 0.027844 | 0.027844 | 0.027844 | 0.0 | 0.77 Comm | 0.066978 | 0.066978 | 0.066978 | 0.0 | 1.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.012832 | 0.012832 | 0.012832 | 0.0 | 0.35 Other | | 0.2238 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 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 : 81523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81523 -491.54462 -491.54462 13.429963 -74.374598 50.090589 64.573899 -491.54462 0 81600 -491.54463 -491.54463 1.9046064 2.1754745 0.24389935 3.2944454 -491.54463 0 81700 -491.54463 -491.54463 -0.055582889 0.15138158 -0.37918092 0.061050664 -491.54463 0 81800 -491.54463 -491.54463 -0.09379555 0.13099238 -0.032805175 -0.37957386 -491.54463 0 81900 -491.54463 -491.54463 0.012932839 0.036395422 0.014482094 -0.012079 -491.54463 0 81978 -491.54463 -491.54463 -0.066018308 -0.029402965 -0.094509899 -0.07414206 -491.54463 0 Loop time of 5.90179 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.54462462 -491.544634805 -491.544634805 Force two-norm initial, final = 0.089229 9.80872e-05 Force max component initial, final = 0.0588728 7.48106e-05 Final line search alpha, max atom move = 1 7.48106e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5686 | 5.5686 | 5.5686 | 0.0 | 94.35 Neigh | 0.031877 | 0.031877 | 0.031877 | 0.0 | 0.54 Comm | 0.065094 | 0.065094 | 0.065094 | 0.0 | 1.10 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.02 Other | | 0.2351 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 81978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81978 -491.53834 -491.53834 13.314818 -66.535275 46.446293 60.033437 -491.53834 0 82000 -491.53835 -491.53835 -0.2049849 -1.7487854 1.2811999 -0.14736912 -491.53835 0 82100 -491.53835 -491.53835 0.26340505 0.20729936 0.46745723 0.11545857 -491.53835 0 82200 -491.53835 -491.53835 -0.28108463 -0.0058512286 -0.26145312 -0.57594953 -491.53835 0 82300 -491.53835 -491.53835 -0.0049886222 0.042490087 -0.04642242 -0.011033533 -491.53835 0 82400 -491.53835 -491.53835 0.00014579756 0.0050706529 -0.0032186244 -0.0014146358 -491.53835 0 82500 -491.53835 -491.53835 2.0353806e-05 0.00012554141 1.9943035e-05 -8.4423024e-05 -491.53835 0 82600 -491.53835 -491.53835 -2.6373354e-06 5.7973088e-06 -5.7788435e-06 -7.9304716e-06 -491.53835 0 82700 -491.53835 -491.53835 -8.7511299e-08 9.1256782e-07 -1.1427641e-07 -1.0608253e-06 -491.53835 0 82800 -491.53835 -491.53835 6.0952332e-09 -2.2930585e-09 9.5686109e-09 1.1010147e-08 -491.53835 0 82888 -491.53835 -491.53835 8.5061017e-09 3.3292377e-09 5.9890461e-09 1.6200021e-08 -491.53835 0 Loop time of 11.7949 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.538344462 -491.538353285 -491.538353285 Force two-norm initial, final = 0.081572 2.43708e-11 Force max component initial, final = 0.0526678 1.28235e-11 Final line search alpha, max atom move = 1 1.28235e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 91.92 Neigh | 0.052415 | 0.052415 | 0.052415 | 0.0 | 0.44 Comm | 0.28797 | 0.28797 | 0.28797 | 0.0 | 2.44 Output | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.00 Modify | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 0.02 Other | | 0.6097 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 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 : 82888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82888 -491.53256 -491.53256 12.328519 -60.91289 42.540642 55.357806 -491.53256 0 82900 -491.53257 -491.53257 -9.6491856 -13.627953 -26.463092 11.143488 -491.53257 0 83000 -491.53257 -491.53257 0.12050208 0.085775934 0.024840513 0.25088978 -491.53257 0 83100 -491.53257 -491.53257 0.00036368521 -0.0029352533 -0.0026026884 0.0066289974 -491.53257 0 83200 -491.53257 -491.53257 -0.00069312038 -0.00025254886 -0.00097785471 -0.00084895757 -491.53257 0 83300 -491.53257 -491.53257 -1.5852556e-07 -3.7836919e-06 -9.470545e-06 1.277866e-05 -491.53257 0 83400 -491.53257 -491.53257 -3.101077e-09 -1.6478011e-09 -1.1708018e-09 -6.4846281e-09 -491.53257 0 83443 -491.53257 -491.53257 6.6830951e-09 2.1150665e-08 7.4446919e-09 -8.5460715e-09 -491.53257 0 Loop time of 7.21232 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 = -491.532561644 -491.532569108 -491.532569108 Force two-norm initial, final = 0.0748935 1.94087e-11 Force max component initial, final = 0.0482177 1.6743e-11 Final line search alpha, max atom move = 1 1.6743e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7491 | 6.7491 | 6.7491 | 0.0 | 93.58 Neigh | 0.024022 | 0.024022 | 0.024022 | 0.0 | 0.33 Comm | 0.14096 | 0.14096 | 0.14096 | 0.0 | 1.95 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.02 Other | | 0.2967 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83443 -491.52729 -491.52729 10.26001 -57.638044 38.084978 50.333098 -491.52729 0 83500 -491.5273 -491.5273 1.9959227 4.1697243 -0.18871727 2.006761 -491.5273 0 83600 -491.5273 -491.5273 0.18547612 0.50043745 0.0014412896 0.054549615 -491.5273 0 83700 -491.5273 -491.5273 0.0011616894 0.00064148345 0.0016712792 0.0011723054 -491.5273 0 83800 -491.5273 -491.5273 -9.7268048e-06 0.00020796309 -0.00024080761 3.664105e-06 -491.5273 0 83900 -491.5273 -491.5273 -1.6937155e-09 -1.3544854e-08 -1.5593044e-09 1.0023012e-08 -491.5273 0 84000 -491.5273 -491.5273 1.2640223e-08 -4.298921e-09 1.7798967e-08 2.4420623e-08 -491.5273 0 84072 -491.5273 -491.5273 2.025824e-09 5.2596202e-09 1.8089333e-09 -9.9108149e-10 -491.5273 0 Loop time of 8.13487 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.527291121 -491.527297343 -491.527297343 Force two-norm initial, final = 0.0690578 5.71498e-12 Force max component initial, final = 0.0456257 4.16357e-12 Final line search alpha, max atom move = 1 4.16357e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6052 | 7.6052 | 7.6052 | 0.0 | 93.49 Neigh | 0.019934 | 0.019934 | 0.019934 | 0.0 | 0.25 Comm | 0.15557 | 0.15557 | 0.15557 | 0.0 | 1.91 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.02 Other | | 0.3525 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84072 -491.52255 -491.52255 10.114797 -49.57099 34.472028 45.443351 -491.52255 0 84100 -491.52255 -491.52255 -1.6171213 -5.6703376 6.0578723 -5.2388987 -491.52255 0 84200 -491.52255 -491.52255 -0.037283247 0.015320738 -0.15687832 0.02970784 -491.52255 0 84300 -491.52255 -491.52255 -0.045580691 -0.024059047 -0.074073714 -0.038609312 -491.52255 0 84344 -491.52255 -491.52255 0.01119105 0.023936412 0.0032354216 0.006401317 -491.52255 0 Loop time of 3.57156 on 1 procs for 272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.522547762 -491.522552836 -491.522552836 Force two-norm initial, final = 0.0611175 2.3703e-05 Force max component initial, final = 0.0392401 1.89484e-05 Final line search alpha, max atom move = 1 1.89484e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2551 | 3.2551 | 3.2551 | 0.0 | 91.14 Neigh | 0.019839 | 0.019839 | 0.019839 | 0.0 | 0.56 Comm | 0.12711 | 0.12711 | 0.12711 | 0.0 | 3.56 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.02 Other | | 0.1687 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 84344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84344 -491.51834 -491.51834 8.9874061 -43.772712 30.419597 40.315333 -491.51834 0 84400 -491.51834 -491.51834 1.0972418 1.3146446 1.0530357 0.9240452 -491.51834 0 84500 -491.51834 -491.51834 -0.032140258 -0.37452847 0.1305687 0.147539 -491.51834 0 84600 -491.51834 -491.51834 -0.1375499 -0.19504604 -0.040363493 -0.17724017 -491.51834 0 84700 -491.51834 -491.51834 0.038964451 -0.050323853 0.046993755 0.12022345 -491.51834 0 84800 -491.51834 -491.51834 0.00024256729 0.00015031066 0.00028374936 0.00029364186 -491.51834 0 84900 -491.51834 -491.51834 1.5637376e-06 1.338824e-06 4.3111993e-07 2.921269e-06 -491.51834 0 85000 -491.51834 -491.51834 1.4913715e-07 4.4286798e-08 8.5125738e-08 3.1799891e-07 -491.51834 0 85100 -491.51834 -491.51834 -1.617377e-09 1.1170809e-09 -3.3514329e-09 -2.617779e-09 -491.51834 0 85200 -491.51834 -491.51834 -2.7327701e-09 -2.4192318e-09 -3.7924773e-09 -1.9866011e-09 -491.51834 0 85205 -491.51834 -491.51834 2.1306397e-09 3.1027712e-09 2.1109038e-09 1.1782442e-09 -491.51834 0 Loop time of 11.1586 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.518340712 -491.518344734 -491.518344734 Force two-norm initial, final = 0.0540728 3.76782e-12 Force max component initial, final = 0.0346504 2.4562e-12 Final line search alpha, max atom move = 1 2.4562e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.282 | 10.282 | 10.282 | 0.0 | 92.14 Neigh | 0.036203 | 0.036203 | 0.036203 | 0.0 | 0.32 Comm | 0.22112 | 0.22112 | 0.22112 | 0.0 | 1.98 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0017927 | 0.0017927 | 0.0017927 | 0.0 | 0.02 Other | | 0.6173 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 85205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85205 -491.51468 -491.51468 8.7958155 -37.404531 27.549231 36.242746 -491.51468 0 85300 -491.51468 -491.51468 -0.29491782 0.17841649 -0.65089202 -0.41227792 -491.51468 0 85400 -491.51468 -491.51468 -0.12899416 0.0063151206 -0.23423199 -0.15906562 -491.51468 0 85500 -491.51468 -491.51468 -0.0074234416 -0.0043773071 -0.0038921476 -0.01400087 -491.51468 0 85577 -491.51468 -491.51468 -2.2394049e-05 -5.1868115e-05 -7.71821e-06 -7.5958233e-06 -491.51468 0 Loop time of 4.81863 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 = -491.51468018 -491.51468333 -491.51468333 Force two-norm initial, final = 0.0476604 2.66391e-07 Force max component initial, final = 0.0296095 4.83041e-08 Final line search alpha, max atom move = 1 4.83041e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5047 | 4.5047 | 4.5047 | 0.0 | 93.49 Neigh | 0.019996 | 0.019996 | 0.019996 | 0.0 | 0.41 Comm | 0.088385 | 0.088385 | 0.088385 | 0.0 | 1.83 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.02 Other | | 0.2046 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 85577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85577 -491.51158 -491.51158 6.6195306 -32.116883 22.243714 29.731761 -491.51158 0 85600 -491.51158 -491.51158 1.2662905 0.96962496 1.1810053 1.6482413 -491.51158 0 85700 -491.51158 -491.51158 -0.041243397 0.13228625 0.11295832 -0.36897476 -491.51158 0 85800 -491.51158 -491.51158 0.0058460448 0.0027620708 -0.0069875162 0.02176358 -491.51158 0 85900 -491.51158 -491.51158 -0.0044937681 -0.012153748 -0.0090815454 0.0077539893 -491.51158 0 85956 -491.51158 -491.51158 -3.0089208e-05 -0.00058958954 -0.00071592686 0.0012152488 -491.51158 0 Loop time of 4.91304 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 = -491.511577718 -491.511579996 -491.511579996 Force two-norm initial, final = 0.0397658 1.97407e-06 Force max component initial, final = 0.0254239 9.61995e-07 Final line search alpha, max atom move = 1 9.61995e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5802 | 4.5802 | 4.5802 | 0.0 | 93.23 Neigh | 0.0078859 | 0.0078859 | 0.0078859 | 0.0 | 0.16 Comm | 0.12968 | 0.12968 | 0.12968 | 0.0 | 2.64 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.02 Other | | 0.1942 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 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 : 85956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85956 -491.50904 -491.50904 5.4064782 -26.7334 19.282086 23.670749 -491.50904 0 86000 -491.50904 -491.50904 0.00013406992 0.1531095 -0.10463089 -0.048076401 -491.50904 0 86100 -491.50904 -491.50904 -0.0048323847 -0.0078700814 -0.00060862878 -0.0060184439 -491.50904 0 86200 -491.50904 -491.50904 -0.00046702302 -0.00038999894 -0.0005267588 -0.00048431133 -491.50904 0 86300 -491.50904 -491.50904 -4.9633865e-07 -6.0686017e-07 -7.548047e-07 -1.2735108e-07 -491.50904 0 86400 -491.50904 -491.50904 -2.3999286e-09 -7.4913156e-09 -3.9072168e-09 4.1987465e-09 -491.50904 0 86434 -491.50904 -491.50904 -2.6322745e-09 -7.0617134e-09 8.1479562e-09 -8.9830663e-09 -491.50904 0 Loop time of 6.20765 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 = -491.509040828 -491.509042417 -491.509042417 Force two-norm initial, final = 0.0328936 1.23079e-11 Force max component initial, final = 0.0211624 7.11106e-12 Final line search alpha, max atom move = 1 7.11106e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7383 | 5.7383 | 5.7383 | 0.0 | 92.44 Neigh | 0.032236 | 0.032236 | 0.032236 | 0.0 | 0.52 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 1.74 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.02 Other | | 0.328 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 86434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86434 -491.50707 -491.50707 4.1932178 -20.302578 14.02238 18.859851 -491.50707 0 86500 -491.50707 -491.50707 -0.050157258 -0.067854091 -0.0037218735 -0.07889581 -491.50707 0 86600 -491.50707 -491.50707 -0.0019323545 -0.10455782 0.076643917 0.022116844 -491.50707 0 86663 -491.50707 -491.50707 -0.01340942 -0.015819625 -0.0046962199 -0.019712415 -491.50707 0 Loop time of 2.9707 on 1 procs for 229 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.507073175 -491.50707421 -491.50707421 Force two-norm initial, final = 0.0252392 2.65439e-05 Force max component initial, final = 0.0160718 1.56045e-05 Final line search alpha, max atom move = 1 1.56045e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7447 | 2.7447 | 2.7447 | 0.0 | 92.39 Neigh | 0.012058 | 0.012058 | 0.012058 | 0.0 | 0.41 Comm | 0.048544 | 0.048544 | 0.048544 | 0.0 | 1.63 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.02 Other | | 0.1649 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 86663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86663 -491.50568 -491.50568 1.9772351 -14.437557 7.5508077 12.818454 -491.50568 0 86700 -491.50568 -491.50568 -0.18887341 -1.8507685 0.11796274 1.1661856 -491.50568 0 86800 -491.50568 -491.50568 6.4763209e-05 -0.0053559433 0.0087059065 -0.0031556735 -491.50568 0 86900 -491.50568 -491.50568 0.0058252636 0.009047986 0.0065291065 0.0018986982 -491.50568 0 86967 -491.50568 -491.50568 0.0010349215 0.0015855954 0.00086197036 0.00065719882 -491.50568 0 Loop time of 3.94654 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505679064 -491.505679678 -491.505679678 Force two-norm initial, final = 0.0169998 1.599e-06 Force max component initial, final = 0.011429 1.25519e-06 Final line search alpha, max atom move = 1 1.25519e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6713 | 3.6713 | 3.6713 | 0.0 | 93.03 Neigh | 0.012072 | 0.012072 | 0.012072 | 0.0 | 0.31 Comm | 0.064575 | 0.064575 | 0.064575 | 0.0 | 1.64 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.02 Other | | 0.1978 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 86967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86967 -491.50486 -491.50486 1.7448912 -8.4006471 5.8038492 7.8314715 -491.50486 0 87000 -491.50486 -491.50486 0.028302664 0.07044872 -0.051276983 0.065736254 -491.50486 0 87100 -491.50486 -491.50486 -0.00034392518 -0.0028533778 -0.003349328 0.0051709303 -491.50486 0 87200 -491.50486 -491.50486 -0.00041571244 0.00014751668 -0.0015664562 0.00017180221 -491.50486 0 87300 -491.50486 -491.50486 -0.0015142841 -0.0016549421 -0.0016487862 -0.0012391239 -491.50486 0 87400 -491.50486 -491.50486 -3.3477196e-08 -2.9046822e-08 -5.220088e-08 -1.9183887e-08 -491.50486 0 87428 -491.50486 -491.50486 -1.8531406e-08 -4.7708034e-08 -2.9884802e-08 2.1998619e-08 -491.50486 0 Loop time of 5.95947 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504861597 -491.50486194 -491.50486194 Force two-norm initial, final = 0.0107217 1.02541e-10 Force max component initial, final = 0.00665008 3.77665e-11 Final line search alpha, max atom move = 1 3.77665e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5628 | 5.5628 | 5.5628 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064294 | 0.064294 | 0.064294 | 0.0 | 1.08 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.02 Other | | 0.3311 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87428 -491.50462 -491.50462 0.51297721 -2.4377418 1.6934371 2.2832362 -491.50462 0 87500 -491.50462 -491.50462 0.13309664 0.1802654 0.18707827 0.03194624 -491.50462 0 87600 -491.50462 -491.50462 0.0071315414 0.024454684 0.018959355 -0.022019415 -491.50462 0 87700 -491.50462 -491.50462 0.0011545693 0.0014348004 0.00100228 0.0010266274 -491.50462 0 87800 -491.50462 -491.50462 -3.7160644e-07 3.3011041e-05 1.981758e-05 -5.394344e-05 -491.50462 0 87900 -491.50462 -491.50462 -1.3006933e-08 -2.4453854e-08 -2.298944e-08 8.4224947e-09 -491.50462 0 88000 -491.50462 -491.50462 -1.6281371e-08 -2.1614087e-08 -8.2085953e-09 -1.9021432e-08 -491.50462 0 88011 -491.50462 -491.50462 5.1478722e-09 1.0105687e-08 8.7550982e-09 -3.4171682e-09 -491.50462 0 Loop time of 7.51905 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504622534 -491.504622746 -491.504622746 Force two-norm initial, final = 0.00398639 1.38439e-11 Force max component initial, final = 0.00192975 7.99983e-12 Final line search alpha, max atom move = 1 7.99983e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0878 | 7.0878 | 7.0878 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16284 | 0.16284 | 0.16284 | 0.0 | 2.17 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.02 Other | | 0.2668 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88011 -491.50496 -491.50496 -0.71887678 3.5281126 -2.415971 -3.268772 -491.50496 0 88100 -491.50496 -491.50496 0.064478545 -0.36085174 -0.11989187 0.67417925 -491.50496 0 88200 -491.50496 -491.50496 -0.27410354 -0.25429778 -0.25004647 -0.31796636 -491.50496 0 88300 -491.50496 -491.50496 -0.013982365 -0.010536743 -0.010855764 -0.020554587 -491.50496 0 88400 -491.50496 -491.50496 1.0689706e-05 -0.0003574108 0.00039375666 -4.2767322e-06 -491.50496 0 88500 -491.50496 -491.50496 5.9037151e-08 6.5331743e-08 4.3830062e-08 6.7949649e-08 -491.50496 0 88600 -491.50496 -491.50496 -9.6700999e-09 -1.1848054e-08 -1.6290414e-08 -8.7183202e-10 -491.50496 0 88670 -491.50496 -491.50496 -1.2207462e-09 3.2391305e-10 -6.9287891e-09 2.9426375e-09 -491.50496 0 Loop time of 8.45361 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504962428 -491.504962653 -491.504962653 Force two-norm initial, final = 0.00506453 8.28475e-12 Force max component initial, final = 0.00279291 5.48494e-12 Final line search alpha, max atom move = 1 5.48494e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8553 | 7.8553 | 7.8553 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14629 | 0.14629 | 0.14629 | 0.0 | 1.73 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.02 Other | | 0.4503 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88670 -491.50588 -491.50588 -1.9486719 9.4889721 -6.5233434 -8.8116445 -491.50588 0 88700 -491.50588 -491.50588 0.39680143 0.42629731 0.36742964 0.39667734 -491.50588 0 88800 -491.50588 -491.50588 -0.21775318 -0.013745563 -0.19684208 -0.44267189 -491.50588 0 88900 -491.50588 -491.50588 0.014616523 0.015651743 0.01168922 0.016508607 -491.50588 0 89000 -491.50588 -491.50588 -0.0078134514 -0.0036494332 -0.0091061724 -0.010684749 -491.50588 0 89100 -491.50588 -491.50588 -1.5697018e-06 -6.6130915e-06 3.7453781e-06 -1.841392e-06 -491.50588 0 89200 -491.50588 -491.50588 -6.7363658e-09 -2.3354165e-08 1.4645607e-09 1.680507e-09 -491.50588 0 89216 -491.50588 -491.50588 4.7146705e-10 1.6267578e-09 1.2481602e-09 -1.4605168e-09 -491.50588 0 Loop time of 7.0686 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505880482 -491.505880864 -491.505880864 Force two-norm initial, final = 0.0120044 6.49781e-12 Force max component initial, final = 0.00751162 1.69374e-12 Final line search alpha, max atom move = 1 1.69374e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5793 | 6.5793 | 6.5793 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15877 | 0.15877 | 0.15877 | 0.0 | 2.25 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.02 Other | | 0.3291 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 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 : 89216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89216 -491.50737 -491.50737 -2.1942388 15.501631 -8.2740743 -13.810273 -491.50737 0 89300 -491.50738 -491.50738 -0.17401944 0.045823907 -0.23167474 -0.33620749 -491.50738 0 89400 -491.50738 -491.50738 0.28840756 0.63300896 0.078370149 0.15384356 -491.50738 0 89500 -491.50738 -491.50738 0.042386131 0.077939052 0.040489253 0.0087300871 -491.50738 0 89573 -491.50738 -491.50738 -0.00088644938 0.004001164 0.00081532129 -0.0074758334 -491.50738 0 Loop time of 4.61703 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.507374881 -491.507375553 -491.507375553 Force two-norm initial, final = 0.0182911 6.79745e-06 Force max component initial, final = 0.0122713 5.91799e-06 Final line search alpha, max atom move = 1 5.91799e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3219 | 4.3219 | 4.3219 | 0.0 | 93.61 Neigh | 0.0038533 | 0.0038533 | 0.0038533 | 0.0 | 0.08 Comm | 0.086355 | 0.086355 | 0.086355 | 0.0 | 1.87 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.02 Other | | 0.204 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 89573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89573 -491.50944 -491.50944 -4.3935236 21.375217 -14.731083 -19.824704 -491.50944 0 89600 -491.50944 -491.50944 2.034099 1.7610185 3.7814623 0.55981632 -491.50944 0 89700 -491.50944 -491.50944 0.34344433 0.43142895 0.24526662 0.35363741 -491.50944 0 89800 -491.50944 -491.50944 0.2146065 0.23306115 0.5383239 -0.12756554 -491.50944 0 89900 -491.50944 -491.50944 -0.012088667 -0.0056734433 -0.015468003 -0.015124555 -491.50944 0 89997 -491.50944 -491.50944 4.2774628e-06 8.4346854e-06 -2.6830491e-07 4.6660078e-06 -491.50944 0 Loop time of 5.46615 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.509441913 -491.509443036 -491.509443036 Force two-norm initial, final = 0.02653 8.32253e-09 Force max component initial, final = 0.0169209 6.67695e-09 Final line search alpha, max atom move = 1 6.67695e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1364 | 5.1364 | 5.1364 | 0.0 | 93.97 Neigh | 0.016322 | 0.016322 | 0.016322 | 0.0 | 0.30 Comm | 0.085457 | 0.085457 | 0.085457 | 0.0 | 1.56 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.02 Other | | 0.2268 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 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 : 89997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89997 -491.51208 -491.51208 -4.6301581 28.357474 -18.79536 -23.452587 -491.51208 0 90000 -491.51208 -491.51208 4.1310332 0.51078825 21.369606 -9.4872944 -491.51208 0 90100 -491.51208 -491.51208 0.19303551 0.17774148 0.52406536 -0.12270031 -491.51208 0 90200 -491.51208 -491.51208 -0.18963551 -0.25927993 -0.16035751 -0.14926909 -491.51208 0 90300 -491.51208 -491.51208 0.019906926 0.03678815 0.019681628 0.0032510001 -491.51208 0 90312 -491.51208 -491.51208 -0.007999606 -0.020863351 -0.0071366763 0.004001209 -491.51208 0 Loop time of 4.07033 on 1 procs for 315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.51207899 -491.512080661 -491.512080661 Force two-norm initial, final = 0.0335097 2.10396e-05 Force max component initial, final = 0.0224481 1.65155e-05 Final line search alpha, max atom move = 1 1.65155e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8024 | 3.8024 | 3.8024 | 0.0 | 93.42 Neigh | 0.01207 | 0.01207 | 0.01207 | 0.0 | 0.30 Comm | 0.053609 | 0.053609 | 0.053609 | 0.0 | 1.32 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.02 Other | | 0.2014 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 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 : 90312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90312 -491.51528 -491.51528 -8.7874565 31.987552 -25.358264 -32.991658 -491.51528 0 90400 -491.51528 -491.51528 0.14650366 0.068415106 0.19073573 0.18036014 -491.51528 0 90500 -491.51528 -491.51528 0.0027401868 0.0027873289 0.004115837 0.0013173946 -491.51528 0 90600 -491.51528 -491.51528 0.00010461201 0.00054000822 -1.0988338e-05 -0.00021518386 -491.51528 0 90700 -491.51528 -491.51528 2.69668e-06 3.326592e-06 2.7639329e-06 1.9995151e-06 -491.51528 0 90745 -491.51528 -491.51528 -5.6259968e-08 -6.4124095e-08 -3.7720933e-08 -6.6934875e-08 -491.51528 0 Loop time of 5.60938 on 1 procs for 433 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 = -491.515280181 -491.515282691 -491.515282691 Force two-norm initial, final = 0.0424475 8.9389e-11 Force max component initial, final = 0.0261165 5.29865e-11 Final line search alpha, max atom move = 1 5.29865e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2228 | 5.2228 | 5.2228 | 0.0 | 93.11 Neigh | 0.019776 | 0.019776 | 0.019776 | 0.0 | 0.35 Comm | 0.11941 | 0.11941 | 0.11941 | 0.0 | 2.13 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.02 Other | | 0.2463 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90745 -491.51904 -491.51904 -7.9986399 38.990561 -27.024261 -35.96222 -491.51904 0 90800 -491.51904 -491.51904 -4.2066386 -6.6961608 -4.8362395 -1.0875155 -491.51904 0 90900 -491.51904 -491.51904 -0.0069583087 -0.0078479508 -0.026002389 0.012975414 -491.51904 0 91000 -491.51904 -491.51904 -0.0025973211 0.00075905986 4.7704499e-05 -0.0085987277 -491.51904 0 91100 -491.51904 -491.51904 -4.4142219e-06 -4.0617767e-06 -4.8698077e-06 -4.3110813e-06 -491.51904 0 91200 -491.51904 -491.51904 -7.3615056e-08 -2.9686054e-08 -7.5816019e-08 -1.153431e-07 -491.51904 0 91217 -491.51904 -491.51904 1.268494e-07 1.0943739e-07 4.7268804e-07 -2.0157723e-07 -491.51904 0 Loop time of 6.14127 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 = -491.519036649 -491.519039896 -491.519039896 Force two-norm initial, final = 0.0481796 4.21025e-10 Force max component initial, final = 0.0308651 3.74184e-10 Final line search alpha, max atom move = 1 3.74184e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6579 | 5.6579 | 5.6579 | 0.0 | 92.13 Neigh | 0.048851 | 0.048851 | 0.048851 | 0.0 | 0.80 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 2.01 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.02 Other | | 0.3099 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91217 -491.52334 -491.52334 -9.152277 44.787145 -31.079013 -41.164963 -491.52334 0 91300 -491.52334 -491.52334 0.078247944 -0.21408042 0.72996709 -0.28114284 -491.52334 0 91400 -491.52334 -491.52334 0.25579242 -0.05373834 0.31356429 0.5075513 -491.52334 0 91500 -491.52334 -491.52334 0.027489111 0.090674997 -0.070157389 0.061949726 -491.52334 0 91600 -491.52334 -491.52334 0.00063762359 -0.019621865 0.019399595 0.0021351408 -491.52334 0 91700 -491.52334 -491.52334 3.2085068e-05 6.358828e-05 6.2179945e-05 -2.9513021e-05 -491.52334 0 91800 -491.52334 -491.52334 4.9818102e-09 -1.2695442e-07 3.3929204e-09 1.3850693e-07 -491.52334 0 91878 -491.52334 -491.52334 -8.2629647e-09 8.5565324e-10 1.0407743e-08 -3.605229e-08 -491.52334 0 Loop time of 8.55671 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 = -491.523337778 -491.523341978 -491.523341978 Force two-norm initial, final = 0.0552616 3.06814e-11 Force max component initial, final = 0.0354536 2.85392e-11 Final line search alpha, max atom move = 1 2.85392e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9284 | 7.9284 | 7.9284 | 0.0 | 92.66 Neigh | 0.02814 | 0.02814 | 0.02814 | 0.0 | 0.33 Comm | 0.21263 | 0.21263 | 0.21263 | 0.0 | 2.48 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0095556 | 0.0095556 | 0.0095556 | 0.0 | 0.11 Other | | 0.3777 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 91878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91878 -491.52817 -491.52817 -10.282519 50.533563 -35.117942 -46.263178 -491.52817 0 91900 -491.52818 -491.52818 -1.6885787 -0.99430797 -1.3540254 -2.7174027 -491.52818 0 92000 -491.52818 -491.52818 -0.043784262 -0.43269917 0.035311242 0.26603514 -491.52818 0 92100 -491.52818 -491.52818 0.00013451399 0.00038575762 0.00041296045 -0.00039517611 -491.52818 0 92170 -491.52818 -491.52818 1.3927142e-05 8.5073373e-06 -6.1076867e-05 9.4350954e-05 -491.52818 0 Loop time of 3.79656 on 1 procs for 292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.528173261 -491.528178524 -491.528178524 Force two-norm initial, final = 0.0622605 1.6422e-07 Force max component initial, final = 0.0400023 7.46885e-08 Final line search alpha, max atom move = 1 7.46885e-08 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4355 | 3.4355 | 3.4355 | 0.0 | 90.49 Neigh | 0.044329 | 0.044329 | 0.044329 | 0.0 | 1.17 Comm | 0.10881 | 0.10881 | 0.10881 | 0.0 | 2.87 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.02 Other | | 0.2071 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 92170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92170 -491.53353 -491.53353 -10.421384 58.563006 -38.714126 -51.113033 -491.53353 0 92200 -491.53354 -491.53354 1.0679647 -1.0622254 4.6005691 -0.33444961 -491.53354 0 92300 -491.53354 -491.53354 0.013328296 0.37562228 0.1543077 -0.48994509 -491.53354 0 92400 -491.53354 -491.53354 -0.00020487818 0.17344104 -0.20430341 0.030247745 -491.53354 0 92500 -491.53354 -491.53354 0.00015362926 -0.083330969 0.026189481 0.057602376 -491.53354 0 92600 -491.53354 -491.53354 -2.1651061e-05 -0.00027472617 -0.00030827915 0.00051805214 -491.53354 0 92700 -491.53354 -491.53354 1.7737467e-08 1.6917073e-07 -9.5861352e-08 -2.0096981e-08 -491.53354 0 92780 -491.53354 -491.53354 2.9415227e-09 1.0408173e-08 4.5956168e-09 -6.1792217e-09 -491.53354 0 Loop time of 7.91555 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 = -491.533534258 -491.533540683 -491.533540683 Force two-norm initial, final = 0.0701557 1.45296e-11 Force max component initial, final = 0.0463581 8.23882e-12 Final line search alpha, max atom move = 1 8.23882e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3287 | 7.3287 | 7.3287 | 0.0 | 92.59 Neigh | 0.020144 | 0.020144 | 0.020144 | 0.0 | 0.25 Comm | 0.13848 | 0.13848 | 0.13848 | 0.0 | 1.75 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.02 Other | | 0.4266 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 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 : 92780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92780 -491.5394 -491.5394 -12.476761 61.810587 -43.14762 -56.09325 -491.5394 0 92800 -491.53941 -491.53941 -0.28770435 15.0818 6.9447261 -22.889639 -491.53941 0 92900 -491.53941 -491.53941 0.47129505 1.083071 0.062662389 0.26815173 -491.53941 0 93000 -491.53941 -491.53941 0.035185886 0.062031145 -0.059724922 0.10325144 -491.53941 0 93100 -491.53941 -491.53941 9.6013402e-05 -0.0003461353 -0.00028892083 0.00092309634 -491.53941 0 93172 -491.53941 -491.53941 -4.2237123e-07 -2.8951932e-07 -2.2326462e-06 1.2550518e-06 -491.53941 0 Loop time of 5.11957 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.539404575 -491.539412254 -491.539412254 Force two-norm initial, final = 0.0759463 1.98094e-08 Force max component initial, final = 0.0489285 4.88767e-09 Final line search alpha, max atom move = 1 4.88767e-09 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7059 | 4.7059 | 4.7059 | 0.0 | 91.92 Neigh | 0.056405 | 0.056405 | 0.056405 | 0.0 | 1.10 Comm | 0.083653 | 0.083653 | 0.083653 | 0.0 | 1.63 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.02 Other | | 0.2725 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93172 -491.54577 -491.54577 -13.517961 67.36652 -47.125625 -60.794778 -491.54577 0 93200 -491.54578 -491.54578 1.7118058 0.60355747 4.1529847 0.37887512 -491.54578 0 93300 -491.54578 -491.54578 1.4763764 1.7715786 1.0125971 1.6449533 -491.54578 0 93400 -491.54578 -491.54578 0.1664353 0.088025123 -0.034244353 0.44552513 -491.54578 0 93500 -491.54578 -491.54578 0.03611665 -0.02697852 0.029306039 0.10602243 -491.54578 0 93600 -491.54578 -491.54578 0.033163747 0.025706559 0.037039152 0.036745529 -491.54578 0 93700 -491.54578 -491.54578 -0.00020784903 0.0011795228 -0.0045642237 0.0027611538 -491.54578 0 93704 -491.54578 -491.54578 -0.0046845368 -0.00054758176 -0.0075171099 -0.0059889187 -491.54578 0 Loop time of 6.9417 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.545769458 -491.545778467 -491.545778467 Force two-norm initial, final = 0.0826258 7.78573e-06 Force max component initial, final = 0.0533262 5.95046e-06 Final line search alpha, max atom move = 1 5.95046e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.43 | 6.43 | 6.43 | 0.0 | 92.63 Neigh | 0.048475 | 0.048475 | 0.048475 | 0.0 | 0.70 Comm | 0.17142 | 0.17142 | 0.17142 | 0.0 | 2.47 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.01 Modify | 0.01339 | 0.01339 | 0.01339 | 0.0 | 0.19 Other | | 0.278 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71214 ave 71214 max 71214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71214 Ave neighs/atom = 613.914 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 : 93704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93704 -491.55261 -491.55261 -13.556462 75.199786 -50.658009 -65.211163 -491.55261 0 93800 -491.55262 -491.55262 -0.0052983613 0.34169471 -0.10520255 -0.25238724 -491.55262 0 93900 -491.55262 -491.55262 -0.072149337 -0.11114395 -0.093034672 -0.012269393 -491.55262 0 94000 -491.55262 -491.55262 -0.016794917 0.024965265 -0.019669955 -0.055680061 -491.55262 0 94100 -491.55262 -491.55262 0.0053875948 0.0033643984 0.00035809771 0.012440288 -491.55262 0 94110 -491.55262 -491.55262 0.00042487779 -0.0035750959 -0.0028400997 0.007689829 -491.55262 0 Loop time of 5.25831 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.552614518 -491.552624941 -491.552624941 Force two-norm initial, final = 0.0901811 7.42416e-06 Force max component initial, final = 0.0595264 6.08714e-06 Final line search alpha, max atom move = 1 6.08714e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8916 | 4.8916 | 4.8916 | 0.0 | 93.03 Neigh | 0.056343 | 0.056343 | 0.056343 | 0.0 | 1.07 Comm | 0.088067 | 0.088067 | 0.088067 | 0.0 | 1.67 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0090618 | 0.0090618 | 0.0090618 | 0.0 | 0.17 Other | | 0.213 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 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 : 94110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94110 -491.55992 -491.55992 -16.490286 78.090164 -55.788135 -71.772888 -491.55992 0 94200 -491.55993 -491.55993 0.079964727 -0.081277237 0.21077066 0.11040076 -491.55993 0 94300 -491.55993 -491.55993 0.1477428 0.24289655 -0.0038977576 0.20422961 -491.55993 0 94400 -491.55993 -491.55993 0.00071316764 0.0015188707 -9.8305456e-06 0.00063046273 -491.55993 0 94500 -491.55993 -491.55993 -6.4975124e-08 4.6410583e-06 -4.6161677e-06 -2.1981604e-07 -491.55993 0 94600 -491.55993 -491.55993 -7.1046955e-08 4.5800883e-08 -1.0256287e-07 -1.5637887e-07 -491.55993 0 94676 -491.55993 -491.55993 1.0213704e-08 4.7642622e-08 -3.3519082e-08 1.6517571e-08 -491.55993 0 Loop time of 7.36356 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.559922379 -491.559934441 -491.559934441 Force two-norm initial, final = 0.096762 4.81695e-11 Force max component initial, final = 0.0618138 3.77111e-11 Final line search alpha, max atom move = 1 3.77111e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7455 | 6.7455 | 6.7455 | 0.0 | 91.61 Neigh | 0.052446 | 0.052446 | 0.052446 | 0.0 | 0.71 Comm | 0.15858 | 0.15858 | 0.15858 | 0.0 | 2.15 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.02 Other | | 0.4055 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94676 -491.56767 -491.56767 -17.416063 82.820298 -59.105169 -75.963318 -491.56767 0 94700 -491.56769 -491.56769 -9.1394508 -7.6941758 -4.427565 -15.296612 -491.56769 0 94800 -491.56769 -491.56769 -0.13175893 -0.68819772 0.53368694 -0.24076602 -491.56769 0 94900 -491.56769 -491.56769 -0.085886388 -0.13670556 -0.045914451 -0.075039156 -491.56769 0 95000 -491.56769 -491.56769 -0.00069165366 -0.00073670661 -0.0010791804 -0.00025907399 -491.56769 0 95100 -491.56769 -491.56769 1.319934e-07 -9.3364259e-09 2.7797528e-07 1.2734135e-07 -491.56769 0 95110 -491.56769 -491.56769 4.6204669e-08 6.3680364e-08 5.5477999e-08 1.9455644e-08 -491.56769 0 Loop time of 5.63282 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.567672511 -491.567686048 -491.567686048 Force two-norm initial, final = 0.102521 7.0193e-11 Force max component initial, final = 0.0655574 5.0405e-11 Final line search alpha, max atom move = 1 5.0405e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1607 | 5.1607 | 5.1607 | 0.0 | 91.62 Neigh | 0.040478 | 0.040478 | 0.040478 | 0.0 | 0.72 Comm | 0.13581 | 0.13581 | 0.13581 | 0.0 | 2.41 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0090857 | 0.0090857 | 0.0090857 | 0.0 | 0.16 Other | | 0.2865 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95110 -491.57585 -491.57585 -18.323534 89.057568 -63.119482 -80.908688 -491.57585 0 95200 -491.57586 -491.57586 -1.0399077 -1.365057 -0.92299595 -0.83167009 -491.57586 0 95300 -491.57586 -491.57586 -0.62892874 -0.93686379 -0.72134159 -0.22858084 -491.57586 0 95400 -491.57586 -491.57586 -0.47171492 -0.23085639 -0.28359597 -0.9006924 -491.57586 0 95500 -491.57586 -491.57586 -0.004387297 -0.005702932 0.0055306607 -0.01298962 -491.57586 0 95600 -491.57586 -491.57586 -0.00099899204 -0.0081854121 0.00194603 0.0032424059 -491.57586 0 95700 -491.57586 -491.57586 -9.5835828e-05 -1.5135196e-05 -0.00011656249 -0.0001558098 -491.57586 0 95746 -491.57586 -491.57586 -3.9076741e-06 -6.2042249e-06 -7.5452481e-06 2.0264506e-06 -491.57586 0 Loop time of 8.22389 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 = -491.575849195 -491.575864379 -491.575864379 Force two-norm initial, final = 0.109611 9.19783e-09 Force max component initial, final = 0.0704939 5.97254e-09 Final line search alpha, max atom move = 1 5.97254e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6618 | 7.6618 | 7.6618 | 0.0 | 93.16 Neigh | 0.024001 | 0.024001 | 0.024001 | 0.0 | 0.29 Comm | 0.15697 | 0.15697 | 0.15697 | 0.0 | 1.91 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.02 Other | | 0.3795 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 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 : 95746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95746 -491.58443 -491.58443 -18.680431 92.882506 -66.613394 -82.310405 -491.58443 0 95800 -491.58444 -491.58444 -0.044167685 -1.2570691 -3.0267648 4.1513308 -491.58444 0 95900 -491.58444 -491.58444 0.49068898 0.52282582 0.4472381 0.50200302 -491.58444 0 96000 -491.58444 -491.58444 -0.024303477 -0.033537729 -0.0044432635 -0.03492944 -491.58444 0 96100 -491.58444 -491.58444 0.0020774445 -0.00023341006 0.0079478074 -0.0014820638 -491.58444 0 96157 -491.58444 -491.58444 -0.0054950426 -0.0032473049 -0.0071867762 -0.0060510466 -491.58444 0 Loop time of 5.35158 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.584428432 -491.584444866 -491.584444866 Force two-norm initial, final = 0.113691 7.96614e-06 Force max component initial, final = 0.0735208 5.68874e-06 Final line search alpha, max atom move = 1 5.68874e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9251 | 4.9251 | 4.9251 | 0.0 | 92.03 Neigh | 0.048465 | 0.048465 | 0.048465 | 0.0 | 0.91 Comm | 0.096418 | 0.096418 | 0.096418 | 0.0 | 1.80 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02 Other | | 0.2806 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 96157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96157 -491.59339 -491.59339 -19.966794 98.05281 -72.15992 -85.793272 -491.59339 0 96200 -491.5934 -491.5934 2.9804555 0.17530976 6.4645424 2.3015142 -491.5934 0 96300 -491.5934 -491.5934 0.13678292 -0.19831951 0.6204483 -0.011780038 -491.5934 0 96400 -491.5934 -491.5934 0.0026641858 0.13422715 -0.089969509 -0.036265085 -491.5934 0 96500 -491.5934 -491.5934 0.017087416 0.05771118 -0.011098719 0.0046497867 -491.5934 0 96600 -491.5934 -491.5934 0.0035035595 0.0013350956 0.0085678475 0.00060773551 -491.5934 0 96700 -491.5934 -491.5934 8.5814511e-06 8.8967281e-06 -3.1165524e-07 1.715928e-05 -491.5934 0 96800 -491.5934 -491.5934 -5.0245784e-08 -8.5632889e-08 -3.7178865e-08 -2.7925597e-08 -491.5934 0 96900 -491.5934 -491.5934 -3.3449231e-09 -2.8550292e-08 2.5874235e-08 -7.358712e-09 -491.5934 0 96939 -491.5934 -491.5934 -6.1828032e-09 -1.9803825e-09 -1.0517904e-08 -6.0501231e-09 -491.5934 0 Loop time of 10.1082 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.593385029 -491.593403036 -491.593403036 Force two-norm initial, final = 0.120154 1.02785e-11 Force max component initial, final = 0.0776125 8.32543e-12 Final line search alpha, max atom move = 1 8.32543e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2951 | 9.2951 | 9.2951 | 0.0 | 91.96 Neigh | 0.023994 | 0.023994 | 0.023994 | 0.0 | 0.24 Comm | 0.25779 | 0.25779 | 0.25779 | 0.0 | 2.55 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.02 Other | | 0.5293 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9266 ave 9266 max 9266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 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 : 96939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96939 -491.60269 -491.60269 -19.704415 103.6088 -74.16916 -88.552885 -491.60269 0 97000 -491.60271 -491.60271 -3.6012638 -2.5545502 -0.22085037 -8.0283907 -491.60271 0 97100 -491.60271 -491.60271 0.017297638 -0.16967612 -0.091568042 0.31313707 -491.60271 0 97200 -491.60271 -491.60271 0.13303855 0.083715883 0.19503082 0.12036894 -491.60271 0 97300 -491.60271 -491.60271 0.00040046668 0.0044694271 -0.0040189596 0.00075093261 -491.60271 0 97400 -491.60271 -491.60271 4.4302457e-06 -6.3412718e-05 7.5295418e-05 1.4080377e-06 -491.60271 0 97500 -491.60271 -491.60271 -2.2201069e-08 2.0779407e-08 1.1178626e-08 -9.856124e-08 -491.60271 0 97600 -491.60271 -491.60271 -8.2051481e-09 1.6113818e-09 -6.5087724e-09 -1.9718054e-08 -491.60271 0 97605 -491.60271 -491.60271 1.0095972e-08 5.9061011e-09 8.8939757e-09 1.548784e-08 -491.60271 0 Loop time of 8.63062 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.602692097 -491.602711459 -491.602711459 Force two-norm initial, final = 0.125159 1.7711e-11 Force max component initial, final = 0.0820094 1.22592e-11 Final line search alpha, max atom move = 1 1.22592e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9842 | 7.9842 | 7.9842 | 0.0 | 92.51 Neigh | 0.043925 | 0.043925 | 0.043925 | 0.0 | 0.51 Comm | 0.18485 | 0.18485 | 0.18485 | 0.0 | 2.14 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.025871 | 0.025871 | 0.025871 | 0.0 | 0.30 Other | | 0.3914 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 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 : 97605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97605 -491.61232 -491.61232 -20.370144 108.33843 -77.871241 -91.577625 -491.61232 0 97700 -491.61234 -491.61234 0.73213707 0.78945695 2.5993203 -1.1923661 -491.61234 0 97800 -491.61234 -491.61234 0.49701244 1.2917401 0.38137657 -0.18207932 -491.61234 0 97900 -491.61234 -491.61234 0.38247453 0.15517083 0.3951368 0.59711596 -491.61234 0 97985 -491.61234 -491.61234 -0.020400641 -0.035274849 0.012232396 -0.03815947 -491.61234 0 Loop time of 4.94044 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.612322561 -491.61234336 -491.61234336 Force two-norm initial, final = 0.130487 5.86411e-05 Force max component initial, final = 0.0857521 3.02044e-05 Final line search alpha, max atom move = 1 3.02044e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5178 | 4.5178 | 4.5178 | 0.0 | 91.45 Neigh | 0.036107 | 0.036107 | 0.036107 | 0.0 | 0.73 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 2.55 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.02 Other | | 0.2595 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71166 ave 71166 max 71166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71166 Ave neighs/atom = 613.5 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97985 -491.62225 -491.62225 -20.9949 112.89392 -81.512312 -94.366307 -491.62225 0 98000 -491.62227 -491.62227 1.585901 -1.5092547 1.359226 4.9077315 -491.62227 0 98100 -491.62227 -491.62227 -0.10547925 0.016106868 -0.15042243 -0.1821222 -491.62227 0 98200 -491.62227 -491.62227 -0.027237324 0.015223897 -0.068328695 -0.028607174 -491.62227 0 98300 -491.62227 -491.62227 -0.016200131 0.0025595557 -0.04563862 -0.0055213305 -491.62227 0 98400 -491.62227 -491.62227 1.039231e-05 1.5897886e-05 2.8776393e-05 -1.3497349e-05 -491.62227 0 98495 -491.62227 -491.62227 6.27253e-09 7.818425e-09 9.0843394e-09 1.9148257e-09 -491.62227 0 Loop time of 6.62797 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 = -491.622248206 -491.622270423 -491.622270423 Force two-norm initial, final = 0.135586 1.49426e-11 Force max component initial, final = 0.0893568 7.19048e-12 Final line search alpha, max atom move = 1 7.19048e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1715 | 6.1715 | 6.1715 | 0.0 | 93.11 Neigh | 0.040241 | 0.040241 | 0.040241 | 0.0 | 0.61 Comm | 0.086818 | 0.086818 | 0.086818 | 0.0 | 1.31 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.02 Other | | 0.3281 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98495 -491.63244 -491.63244 -21.514499 117.37415 -85.126532 -96.791112 -491.63244 0 98500 -491.63246 -491.63246 -28.544147 -22.331103 -51.155087 -12.14625 -491.63246 0 98600 -491.63246 -491.63246 0.2886501 1.6042404 0.14429547 -0.88258562 -491.63246 0 98700 -491.63246 -491.63246 -0.14105624 0.014619937 0.045825077 -0.48361374 -491.63246 0 98800 -491.63246 -491.63246 -0.25496262 -0.33606583 -0.54041648 0.11159445 -491.63246 0 98900 -491.63246 -491.63246 -0.0085622328 0.012528815 -0.015489094 -0.022726419 -491.63246 0 99000 -491.63246 -491.63246 -0.0064103663 0.0051447364 -0.022380357 -0.0019954786 -491.63246 0 99100 -491.63246 -491.63246 -9.5781423e-05 -0.00029063847 -9.6926669e-05 0.00010022087 -491.63246 0 99200 -491.63246 -491.63246 1.4895561e-08 -9.1349693e-07 1.2581092e-06 -2.9992557e-07 -491.63246 0 99278 -491.63246 -491.63246 3.1069657e-09 -4.6170373e-08 -7.7759917e-08 1.3325119e-07 -491.63246 0 Loop time of 10.1438 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 = -491.632439278 -491.632462757 -491.632462757 Force two-norm initial, final = 0.140475 2.30489e-10 Force max component initial, final = 0.0929018 1.0547e-10 Final line search alpha, max atom move = 1 1.0547e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3783 | 9.3783 | 9.3783 | 0.0 | 92.45 Neigh | 0.064449 | 0.064449 | 0.064449 | 0.0 | 0.64 Comm | 0.19326 | 0.19326 | 0.19326 | 0.0 | 1.91 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.02 Other | | 0.5056 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 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 : 99278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99278 -491.64286 -491.64286 -21.986765 121.6636 -88.672491 -98.951408 -491.64286 0 99300 -491.64289 -491.64289 -1.9555224 -2.6139036 -0.76076518 -2.4918985 -491.64289 0 99400 -491.64289 -491.64289 0.059181592 0.089157336 0.052259096 0.036128342 -491.64289 0 99500 -491.64289 -491.64289 0.0010329195 -0.001626518 -0.00050001879 0.0052252952 -491.64289 0 99600 -491.64289 -491.64289 7.734098e-05 0.00017614998 -0.00028024905 0.00033612201 -491.64289 0 99700 -491.64289 -491.64289 -2.0984074e-07 -3.8115916e-08 -4.0533365e-07 -1.8607266e-07 -491.64289 0 99800 -491.64289 -491.64289 -1.7307415e-08 -2.2968385e-08 -3.5474885e-09 -2.5406371e-08 -491.64289 0 99886 -491.64289 -491.64289 -4.0586023e-09 -7.8301021e-09 -7.1139791e-09 2.7682743e-09 -491.64289 0 Loop time of 7.89626 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.642864215 -491.642888904 -491.642888904 Force two-norm initial, final = 0.145114 9.74948e-12 Force max component initial, final = 0.0962958 6.19711e-12 Final line search alpha, max atom move = 1 6.19711e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3292 | 7.3292 | 7.3292 | 0.0 | 92.82 Neigh | 0.039936 | 0.039936 | 0.039936 | 0.0 | 0.51 Comm | 0.22335 | 0.22335 | 0.22335 | 0.0 | 2.83 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.02 Other | | 0.3022 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 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 : 99886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99886 -491.65349 -491.65349 -23.372257 125.09554 -93.89612 -101.31619 -491.65349 0 99900 -491.65351 -491.65351 -2.1970075 -1.3052319 -6.579785 1.2939943 -491.65351 0 100000 -491.65352 -491.65352 -0.074605713 -0.56282906 -0.7734845 1.1124964 -491.65352 0 100100 -491.65352 -491.65352 -0.01518322 -0.0053545768 -0.011577294 -0.02861779 -491.65352 0 100200 -491.65352 -491.65352 -0.0051963849 0.0019661022 -0.0051207171 -0.01243454 -491.65352 0 100300 -491.65352 -491.65352 1.3042415e-06 1.9993045e-05 -2.0252994e-05 4.1726741e-06 -491.65352 0 100400 -491.65352 -491.65352 -9.9208631e-09 2.1558423e-08 -1.9816278e-08 -3.1504734e-08 -491.65352 0 100429 -491.65352 -491.65352 -1.8917126e-09 -1.7507936e-09 -2.4425726e-09 -1.4817717e-09 -491.65352 0 Loop time of 7.02558 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 = -491.653490579 -491.65351651 -491.65351651 Force two-norm initial, final = 0.15004 4.04925e-12 Force max component initial, final = 0.0990109 1.93329e-12 Final line search alpha, max atom move = 1 1.93329e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5031 | 6.5031 | 6.5031 | 0.0 | 92.56 Neigh | 0.028235 | 0.028235 | 0.028235 | 0.0 | 0.40 Comm | 0.13125 | 0.13125 | 0.13125 | 0.0 | 1.87 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.02 Other | | 0.3615 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 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 : 100429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100429 -491.66429 -491.66429 -23.709279 129.63044 -96.373484 -104.3848 -491.66429 0 100500 -491.66431 -491.66431 0.53479965 3.4185828 1.5636507 -3.3778346 -491.66431 0 100600 -491.66431 -491.66431 0.16059976 0.12679139 0.25809329 0.096914596 -491.66431 0 100700 -491.66431 -491.66431 0.0567022 0.045114363 0.23268809 -0.10769585 -491.66431 0 100800 -491.66431 -491.66431 0.053872263 0.053898889 0.054792866 0.052925035 -491.66431 0 100900 -491.66431 -491.66431 -2.9780239e-05 -2.7069636e-05 -3.4779024e-05 -2.7492055e-05 -491.66431 0 101000 -491.66431 -491.66431 3.404335e-08 1.3630394e-08 -5.6525851e-09 9.415224e-08 -491.66431 0 101100 -491.66431 -491.66431 5.5983416e-09 1.840116e-08 -6.6988535e-09 5.0927185e-09 -491.66431 0 101200 -491.66431 -491.66431 -1.1962732e-08 -7.0567496e-09 -2.3235178e-08 -5.5962697e-09 -491.66431 0 101205 -491.66431 -491.66431 -3.6808814e-09 7.0382927e-09 -1.2965384e-08 -5.1155533e-09 -491.66431 0 Loop time of 10.0632 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 = -491.664285241 -491.664312287 -491.664312287 Force two-norm initial, final = 0.154762 1.48858e-11 Force max component initial, final = 0.102599 1.0262e-11 Final line search alpha, max atom move = 1 1.0262e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4069 | 9.4069 | 9.4069 | 0.0 | 93.48 Neigh | 0.039893 | 0.039893 | 0.039893 | 0.0 | 0.40 Comm | 0.18837 | 0.18837 | 0.18837 | 0.0 | 1.87 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0097811 | 0.0097811 | 0.0097811 | 0.0 | 0.10 Other | | 0.4177 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101205 -491.67521 -491.67521 -22.979913 133.51848 -98.962295 -103.49592 -491.67521 0 101300 -491.67524 -491.67524 -0.69815405 -4.7961046 -0.36515573 3.0667981 -491.67524 0 101400 -491.67524 -491.67524 -0.13435723 -0.21267733 0.27521703 -0.46561138 -491.67524 0 101500 -491.67524 -491.67524 -0.029328062 0.0045167437 -0.05444984 -0.03805109 -491.67524 0 101600 -491.67524 -491.67524 0.00071470228 -0.0036037429 0.0049260944 0.00082175535 -491.67524 0 101700 -491.67524 -491.67524 -3.5086222e-07 1.200967e-06 -1.7458177e-06 -5.07736e-07 -491.67524 0 101746 -491.67524 -491.67524 -7.0737617e-08 -1.9164089e-08 3.2496919e-08 -2.2554568e-07 -491.67524 0 Loop time of 7.02931 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 = -491.675210638 -491.675238242 -491.675238242 Force two-norm initial, final = 0.157503 1.8516e-10 Force max component initial, final = 0.105675 1.78513e-10 Final line search alpha, max atom move = 1 1.78513e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4499 | 6.4499 | 6.4499 | 0.0 | 91.76 Neigh | 0.056177 | 0.056177 | 0.056177 | 0.0 | 0.80 Comm | 0.18863 | 0.18863 | 0.18863 | 0.0 | 2.68 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.02 Other | | 0.3332 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 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 : 101746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101746 -491.68623 -491.68623 -23.658219 137.47007 -102.63278 -105.81195 -491.68623 0 101800 -491.68626 -491.68626 5.3548537 -0.5655124 0.51319487 16.116879 -491.68626 0 101900 -491.68626 -491.68626 0.26274466 0.89976124 0.059114012 -0.17064126 -491.68626 0 102000 -491.68626 -491.68626 0.055505548 0.022662645 0.031087455 0.11276654 -491.68626 0 102100 -491.68626 -491.68626 -0.00013351011 -0.00043402228 -0.00015889135 0.0001923833 -491.68626 0 102200 -491.68626 -491.68626 -4.3486185e-05 1.0646297e-05 -1.3054393e-05 -0.00012805046 -491.68626 0 102300 -491.68626 -491.68626 5.1776018e-09 4.5151954e-08 -6.4454546e-08 3.4835398e-08 -491.68626 0 102400 -491.68626 -491.68626 -5.0090905e-10 -1.0289846e-08 5.1892216e-09 3.5978975e-09 -491.68626 0 102447 -491.68626 -491.68626 -6.5064589e-09 1.5155099e-09 -1.779133e-08 -3.2435566e-09 -491.68626 0 Loop time of 9.12198 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.686231454 -491.68625995 -491.68625995 Force two-norm initial, final = 0.162051 1.51305e-11 Force max component initial, final = 0.108801 1.40813e-11 Final line search alpha, max atom move = 1 1.40813e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4078 | 8.4078 | 8.4078 | 0.0 | 92.17 Neigh | 0.071786 | 0.071786 | 0.071786 | 0.0 | 0.79 Comm | 0.16948 | 0.16948 | 0.16948 | 0.0 | 1.86 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.02 Other | | 0.471 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71158 ave 71158 max 71158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71158 Ave neighs/atom = 613.431 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102447 -491.69731 -491.69731 -26.221512 138.37923 -106.03869 -111.00507 -491.69731 0 102500 -491.69734 -491.69734 -2.4632991 4.7415546 -4.8343455 -7.2971063 -491.69734 0 102600 -491.69734 -491.69734 -0.22697325 0.28719564 -0.17585462 -0.79226078 -491.69734 0 102700 -491.69734 -491.69734 -0.098938911 -0.13225361 -0.16232185 -0.0022412702 -491.69734 0 102800 -491.69734 -491.69734 -0.019118842 0.12124714 -0.11163695 -0.066966709 -491.69734 0 102900 -491.69734 -491.69734 -4.546521e-06 7.3053068e-06 -1.820223e-05 -2.7426392e-06 -491.69734 0 103000 -491.69734 -491.69734 2.0664341e-08 8.740926e-09 1.7790679e-08 3.5461418e-08 -491.69734 0 103100 -491.69734 -491.69734 1.3046905e-08 -7.5727793e-09 1.5938655e-08 3.0774839e-08 -491.69734 0 103200 -491.69734 -491.69734 1.0642712e-08 7.7870585e-09 1.1111075e-08 1.3030003e-08 -491.69734 0 103216 -491.69734 -491.69734 -1.6852798e-09 -2.687874e-09 -1.1057597e-08 8.6896316e-09 -491.69734 0 Loop time of 10.0027 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 = -491.697310153 -491.697339789 -491.697339789 Force two-norm initial, final = 0.166063 1.14966e-11 Force max component initial, final = 0.109519 8.75164e-12 Final line search alpha, max atom move = 1 8.75164e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2445 | 9.2445 | 9.2445 | 0.0 | 92.42 Neigh | 0.088443 | 0.088443 | 0.088443 | 0.0 | 0.88 Comm | 0.19735 | 0.19735 | 0.19735 | 0.0 | 1.97 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 0.02 Other | | 0.4703 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 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 : 103216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103216 -491.70841 -491.70841 -23.298001 143.63236 -108.59977 -104.92659 -491.70841 0 103300 -491.70844 -491.70844 -0.44616795 -0.11543304 -0.7116898 -0.51138101 -491.70844 0 103400 -491.70844 -491.70844 -0.029155185 -0.019449991 -0.030104996 -0.037910569 -491.70844 0 103500 -491.70844 -491.70844 7.1844193e-05 -0.0050799661 0.0027781682 0.0025173305 -491.70844 0 103600 -491.70844 -491.70844 3.8235414e-05 3.4857635e-05 3.7340051e-05 4.2508558e-05 -491.70844 0 103617 -491.70844 -491.70844 1.6974682e-08 3.1295503e-05 -1.9195547e-05 -1.2049032e-05 -491.70844 0 Loop time of 5.20781 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.708406077 -491.708435244 -491.708435244 Force two-norm initial, final = 0.167404 3.11155e-08 Force max component initial, final = 0.113675 2.47665e-08 Final line search alpha, max atom move = 1 2.47665e-08 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8591 | 4.8591 | 4.8591 | 0.0 | 93.30 Neigh | 0.04418 | 0.04418 | 0.04418 | 0.0 | 0.85 Comm | 0.062823 | 0.062823 | 0.062823 | 0.0 | 1.21 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.02 Other | | 0.2407 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103617 -491.71947 -491.71947 -23.705203 145.37324 -111.64088 -104.84796 -491.71947 0 103700 -491.7195 -491.7195 -0.95748774 -1.8067539 1.772777 -2.8384864 -491.7195 0 103800 -491.7195 -491.7195 0.0082493131 0.055685241 -0.063855274 0.032917972 -491.7195 0 103900 -491.7195 -491.7195 0.03426324 0.0028208388 0.0051492266 0.094819654 -491.7195 0 104000 -491.7195 -491.7195 0.0001807087 -0.0039823391 0.0088380225 -0.0043135573 -491.7195 0 104100 -491.7195 -491.7195 2.2817683e-05 1.4017881e-05 3.2986188e-05 2.1448981e-05 -491.7195 0 104165 -491.7195 -491.7195 -4.6089719e-08 -4.021891e-07 -1.2679452e-07 3.9071446e-07 -491.7195 0 Loop time of 7.12047 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 = -491.719472431 -491.719501767 -491.719501767 Force two-norm initial, final = 0.169543 4.64678e-10 Force max component initial, final = 0.115051 3.18278e-10 Final line search alpha, max atom move = 1 3.18278e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6223 | 6.6223 | 6.6223 | 0.0 | 93.00 Neigh | 0.059343 | 0.059343 | 0.059343 | 0.0 | 0.83 Comm | 0.12444 | 0.12444 | 0.12444 | 0.0 | 1.75 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.02 Other | | 0.313 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 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 : 104165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104165 -491.73047 -491.73047 -24.030472 148.85159 -116.96553 -103.97747 -491.73047 0 104200 -491.7305 -491.7305 -10.158805 -15.001956 7.7858128 -23.260271 -491.7305 0 104300 -491.7305 -491.7305 0.013434087 -0.29537617 -0.22911733 0.56479576 -491.7305 0 104400 -491.7305 -491.7305 -0.020676787 -0.024351585 0.0094938497 -0.047172624 -491.7305 0 104491 -491.7305 -491.7305 8.4369575e-05 -0.00010617798 6.8860907e-05 0.0002904258 -491.7305 0 Loop time of 4.28057 on 1 procs for 326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.730468287 -491.7304977 -491.7304977 Force two-norm initial, final = 0.173275 2.5646e-07 Force max component initial, final = 0.117802 2.29849e-07 Final line search alpha, max atom move = 1 2.29849e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8902 | 3.8902 | 3.8902 | 0.0 | 90.88 Neigh | 0.091887 | 0.091887 | 0.091887 | 0.0 | 2.15 Comm | 0.097541 | 0.097541 | 0.097541 | 0.0 | 2.28 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.02 Other | | 0.2001 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 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 : 104491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104491 -491.74135 -491.74135 -22.779487 151.81269 -117.46867 -102.68248 -491.74135 0 104500 -491.74137 -491.74137 -2.5572907 -50.229975 44.241963 -1.6838596 -491.74137 0 104600 -491.74138 -491.74138 0.010242365 0.068248482 0.11539992 -0.1529213 -491.74138 0 104700 -491.74138 -491.74138 0.0020975684 0.0028197543 0.0015162234 0.0019567276 -491.74138 0 104800 -491.74138 -491.74138 1.9908917e-06 -2.9499654e-07 3.7478962e-06 2.5197753e-06 -491.74138 0 104900 -491.74138 -491.74138 -3.4982894e-07 -5.3079093e-07 -4.7141006e-07 -4.7285854e-08 -491.74138 0 104921 -491.74138 -491.74138 3.4398969e-08 2.4026853e-08 4.157435e-09 7.501262e-08 -491.74138 0 Loop time of 5.61115 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.741347031 -491.741376099 -491.741376099 Force two-norm initial, final = 0.174552 1.23581e-10 Force max component initial, final = 0.120144 5.93657e-11 Final line search alpha, max atom move = 1 5.93657e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.172 | 5.172 | 5.172 | 0.0 | 92.17 Neigh | 0.067899 | 0.067899 | 0.067899 | 0.0 | 1.21 Comm | 0.095896 | 0.095896 | 0.095896 | 0.0 | 1.71 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.013117 | 0.013117 | 0.013117 | 0.0 | 0.23 Other | | 0.262 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 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 : 104921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104921 -491.75206 -491.75206 -22.41275 154.07192 -120.22399 -101.08618 -491.75206 0 105000 -491.75209 -491.75209 -1.3686357 -0.1390627 -1.1916832 -2.7751612 -491.75209 0 105100 -491.75209 -491.75209 -1.8821021 -1.6715301 -2.9464384 -1.0283377 -491.75209 0 105200 -491.75209 -491.75209 -0.46381755 -0.012966246 -0.43962101 -0.9388654 -491.75209 0 105300 -491.75209 -491.75209 0.18770949 -0.21744696 0.18753319 0.59304222 -491.75209 0 105400 -491.75209 -491.75209 0.0021847498 0.023614327 -0.01021152 -0.0068485576 -491.75209 0 105433 -491.75209 -491.75209 -4.9481803e-05 0.00067839436 -0.00048772928 -0.00033911049 -491.75209 0 Loop time of 6.65711 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.752062112 -491.752090756 -491.752090756 Force two-norm initial, final = 0.176306 7.35886e-07 Force max component initial, final = 0.121931 5.36834e-07 Final line search alpha, max atom move = 1 5.36834e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1143 | 6.1143 | 6.1143 | 0.0 | 91.85 Neigh | 0.051677 | 0.051677 | 0.051677 | 0.0 | 0.78 Comm | 0.13251 | 0.13251 | 0.13251 | 0.0 | 1.99 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.02 Other | | 0.3572 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 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 : 105433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105433 -491.76257 -491.76257 -22.933113 155.62095 -125.24038 -99.179908 -491.76257 0 105500 -491.76259 -491.76259 -0.11131207 -2.887282 4.5691547 -2.0158089 -491.76259 0 105600 -491.7626 -491.7626 -0.0063491069 -0.12905468 0.17308514 -0.063077787 -491.7626 0 105645 -491.7626 -491.7626 0.010298761 -0.02015711 0.041402925 0.0096504664 -491.7626 0 Loop time of 2.81119 on 1 procs for 212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.762567179 -491.762595332 -491.762595332 Force two-norm initial, final = 0.178574 3.99535e-05 Force max component initial, final = 0.123155 3.27665e-05 Final line search alpha, max atom move = 1 3.27665e-05 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5384 | 2.5384 | 2.5384 | 0.0 | 90.30 Neigh | 0.096359 | 0.096359 | 0.096359 | 0.0 | 3.43 Comm | 0.044245 | 0.044245 | 0.044245 | 0.0 | 1.57 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.012719 | 0.012719 | 0.012719 | 0.0 | 0.45 Other | | 0.1194 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 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 : 105645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105645 -491.77281 -491.77281 -20.400729 159.03421 -124.19445 -96.041942 -491.77281 0 105700 -491.77284 -491.77284 -6.4514915 2.3183904 -16.300044 -5.3728207 -491.77284 0 105800 -491.77284 -491.77284 -0.032442045 -0.042431005 0.0016148384 -0.05650997 -491.77284 0 105900 -491.77284 -491.77284 -0.00058026649 -0.0035300454 0.0047364214 -0.0029471754 -491.77284 0 106000 -491.77284 -491.77284 1.8187438e-05 1.4391023e-05 1.6766864e-05 2.3404429e-05 -491.77284 0 106100 -491.77284 -491.77284 7.7637422e-08 7.6706269e-08 1.2266518e-07 3.3540818e-08 -491.77284 0 106189 -491.77284 -491.77284 -4.6666197e-09 3.3529796e-09 -7.386707e-09 -9.9661319e-09 -491.77284 0 Loop time of 7.0725 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 = -491.77281445 -491.77284155 -491.77284155 Force two-norm initial, final = 0.178814 1.03504e-11 Force max component initial, final = 0.125855 7.887e-12 Final line search alpha, max atom move = 1 7.887e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5127 | 6.5127 | 6.5127 | 0.0 | 92.08 Neigh | 0.055116 | 0.055116 | 0.055116 | 0.0 | 0.78 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 1.71 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0093307 | 0.0093307 | 0.0093307 | 0.0 | 0.13 Other | | 0.3745 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 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 : 106189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106189 -491.78276 -491.78276 -21.716973 158.20923 -129.60427 -93.755883 -491.78276 0 106200 -491.78278 -491.78278 -0.18782344 9.9410505 -1.4103813 -9.0941395 -491.78278 0 106300 -491.78278 -491.78278 -0.070539271 -0.86191321 -0.34081056 0.99110595 -491.78278 0 106400 -491.78278 -491.78278 0.070154571 0.091445778 -0.051435773 0.17045371 -491.78278 0 106500 -491.78278 -491.78278 0.0010723164 0.0032065086 -0.00061919428 0.000629635 -491.78278 0 106600 -491.78278 -491.78278 -6.0845624e-06 -5.8530884e-06 -6.2208547e-06 -6.179744e-06 -491.78278 0 106700 -491.78278 -491.78278 3.1633371e-09 3.2745426e-09 3.3362349e-09 2.8792338e-09 -491.78278 0 106760 -491.78278 -491.78278 -1.5005203e-09 -5.7994263e-09 1.7854721e-09 -4.8760664e-10 -491.78278 0 Loop time of 7.41926 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.782755013 -491.782781315 -491.782781315 Force two-norm initial, final = 0.179892 9.60383e-12 Force max component initial, final = 0.1252 4.58909e-12 Final line search alpha, max atom move = 1 4.58909e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8779 | 6.8779 | 6.8779 | 0.0 | 92.70 Neigh | 0.043478 | 0.043478 | 0.043478 | 0.0 | 0.59 Comm | 0.11838 | 0.11838 | 0.11838 | 0.0 | 1.60 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.02 Other | | 0.3779 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 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 : 106760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106760 -491.79234 -491.79234 -21.461191 157.59377 -130.97871 -90.998629 -491.79234 0 106800 -491.79237 -491.79237 -13.666442 -17.252693 -15.264994 -8.4816395 -491.79237 0 106900 -491.79237 -491.79237 0.18511158 0.76709397 0.5830978 -0.79485702 -491.79237 0 107000 -491.79237 -491.79237 0.065203796 -0.13815012 -0.0083700942 0.34213161 -491.79237 0 107100 -491.79237 -491.79237 0.0014827625 0.0051638501 -0.0072952197 0.0065796572 -491.79237 0 107200 -491.79237 -491.79237 -2.0642066e-07 2.3558047e-05 2.2761408e-05 -4.6938717e-05 -491.79237 0 107300 -491.79237 -491.79237 1.2586852e-07 7.0627627e-07 5.2438558e-07 -8.5305627e-07 -491.79237 0 107400 -491.79237 -491.79237 -5.7955219e-08 -2.7760038e-08 -1.1987919e-07 -2.6226428e-08 -491.79237 0 107447 -491.79237 -491.79237 5.6527138e-09 4.6818274e-09 -3.5123398e-09 1.5788654e-08 -491.79237 0 Loop time of 8.91037 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.792341835 -491.792366975 -491.792366975 Force two-norm initial, final = 0.179163 1.52977e-11 Force max component initial, final = 0.124712 1.24945e-11 Final line search alpha, max atom move = 1 1.24945e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3334 | 8.3334 | 8.3334 | 0.0 | 93.52 Neigh | 0.059538 | 0.059538 | 0.059538 | 0.0 | 0.67 Comm | 0.14689 | 0.14689 | 0.14689 | 0.0 | 1.65 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.02 Other | | 0.3687 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 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 : 107447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107447 -491.80152 -491.80152 -19.125284 161.37214 -132.39464 -86.353345 -491.80152 0 107500 -491.80155 -491.80155 -0.35460559 1.9653891 -2.9363828 -0.092823062 -491.80155 0 107600 -491.80155 -491.80155 -0.0060960584 0.052755523 0.01242438 -0.083468078 -491.80155 0 107700 -491.80155 -491.80155 -0.0026923293 0.00023718045 -0.00556284 -0.0027513284 -491.80155 0 107800 -491.80155 -491.80155 2.5226267e-06 0.0002607031 -0.00024471019 -8.4250299e-06 -491.80155 0 107900 -491.80155 -491.80155 -3.2217177e-08 -2.4338905e-08 -3.1245354e-08 -4.1067272e-08 -491.80155 0 108000 -491.80155 -491.80155 -5.8625962e-09 -9.6028192e-09 -1.3203851e-08 5.2188815e-09 -491.80155 0 108001 -491.80155 -491.80155 5.5428825e-09 5.0684375e-09 6.9718556e-09 4.5883544e-09 -491.80155 0 Loop time of 7.18966 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.801521544 -491.801545325 -491.801545325 Force two-norm initial, final = 0.180329 1.16137e-11 Force max component initial, final = 0.1277 5.51735e-12 Final line search alpha, max atom move = 1 5.51735e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6384 | 6.6384 | 6.6384 | 0.0 | 92.33 Neigh | 0.068895 | 0.068895 | 0.068895 | 0.0 | 0.96 Comm | 0.099964 | 0.099964 | 0.099964 | 0.0 | 1.39 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.02 Other | | 0.3809 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 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 : 108001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108001 -491.81024 -491.81024 -18.160181 163.75432 -134.68642 -83.548438 -491.81024 0 108100 -491.81027 -491.81027 0.12440669 -0.085943467 0.030477784 0.42868576 -491.81027 0 108200 -491.81027 -491.81027 0.051021466 0.10235668 -0.021207151 0.071914868 -491.81027 0 108300 -491.81027 -491.81027 0.00079955904 0.003923436 -0.00065064344 -0.00087411546 -491.81027 0 108400 -491.81027 -491.81027 2.3933312e-06 -1.3841152e-05 -1.1982868e-05 3.3004013e-05 -491.81027 0 108496 -491.81027 -491.81027 -1.9939278e-09 -1.3903823e-08 -5.857321e-09 1.377936e-08 -491.81027 0 Loop time of 6.42385 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.810243497 -491.810266094 -491.810266094 Force two-norm initial, final = 0.181758 1.89532e-11 Force max component initial, final = 0.129584 1.10017e-11 Final line search alpha, max atom move = 1 1.10017e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9331 | 5.9331 | 5.9331 | 0.0 | 92.36 Neigh | 0.047799 | 0.047799 | 0.047799 | 0.0 | 0.74 Comm | 0.11402 | 0.11402 | 0.11402 | 0.0 | 1.77 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.02 Other | | 0.3277 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 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 : 108496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108496 -491.81846 -491.81846 -18.072292 161.21075 -138.10708 -77.32054 -491.81846 0 108500 -491.81847 -491.81847 36.68388 -8.7100795 16.866972 101.89475 -491.81847 0 108600 -491.81848 -491.81848 2.0549748 0.99121735 1.0092307 4.1644765 -491.81848 0 108700 -491.81848 -491.81848 -0.095376504 -0.26488847 0.060529208 -0.081770254 -491.81848 0 108800 -491.81848 -491.81848 -0.060441561 -0.24646591 0.16772701 -0.10258579 -491.81848 0 108900 -491.81848 -491.81848 0.00010998424 0.00100701 0.00084365869 -0.0015207159 -491.81848 0 109000 -491.81848 -491.81848 9.0807958e-07 9.2448559e-06 1.4024683e-05 -2.05453e-05 -491.81848 0 109056 -491.81848 -491.81848 6.3816428e-06 4.2717978e-06 3.1010459e-06 1.1772085e-05 -491.81848 0 Loop time of 7.28787 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 = -491.81845677 -491.818477644 -491.818477644 Force two-norm initial, final = 0.18005 1.03732e-08 Force max component initial, final = 0.12757 9.31565e-09 Final line search alpha, max atom move = 1 9.31565e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8242 | 6.8242 | 6.8242 | 0.0 | 93.64 Neigh | 0.04772 | 0.04772 | 0.04772 | 0.0 | 0.65 Comm | 0.13366 | 0.13366 | 0.13366 | 0.0 | 1.83 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.01 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.02 Other | | 0.2808 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71130 ave 71130 max 71130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71130 Ave neighs/atom = 613.19 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 : 109056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109056 -491.82611 -491.82611 -15.903778 162.32435 -138.16008 -71.875607 -491.82611 0 109100 -491.82613 -491.82613 1.0462854 1.9284035 0.68246397 0.52798858 -491.82613 0 109200 -491.82613 -491.82613 0.08486808 -0.030609421 0.27141931 0.013794354 -491.82613 0 109256 -491.82613 -491.82613 0.087486407 0.11604815 0.036157936 0.11025314 -491.82613 0 Loop time of 2.63651 on 1 procs for 200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.82610673 -491.826125917 -491.826125917 Force two-norm initial, final = 0.17912 0.00015243 Force max component initial, final = 0.12845 9.1824e-05 Final line search alpha, max atom move = 1 9.1824e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4446 | 2.4446 | 2.4446 | 0.0 | 92.72 Neigh | 0.068865 | 0.068865 | 0.068865 | 0.0 | 2.61 Comm | 0.030622 | 0.030622 | 0.030622 | 0.0 | 1.16 Output | 0.0083141 | 0.0083141 | 0.0083141 | 0.0 | 0.32 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.02 Other | | 0.08366 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109256 -491.83314 -491.83314 -13.538579 163.39118 -138.55334 -65.453574 -491.83314 0 109300 -491.83316 -491.83316 -4.5374543 -3.670252 -8.8806675 -1.0614434 -491.83316 0 109400 -491.83316 -491.83316 -0.21271197 -0.22616128 -0.41576244 0.0037878202 -491.83316 0 109500 -491.83316 -491.83316 -0.03842682 -0.051348049 -0.09060858 0.026676169 -491.83316 0 109600 -491.83316 -491.83316 -0.0016897362 -0.0014184497 -0.0055347912 0.0018840324 -491.83316 0 109700 -491.83316 -491.83316 -2.3703223e-08 -2.3213161e-08 -3.1071921e-08 -1.6824588e-08 -491.83316 0 109800 -491.83316 -491.83316 -7.9942044e-10 5.8379356e-09 -6.9901407e-09 -1.2460562e-09 -491.83316 0 109900 -491.83316 -491.83316 2.5319361e-09 7.1260304e-09 -8.8437885e-10 1.3541568e-09 -491.83316 0 110000 -491.83316 -491.83316 7.9325706e-09 1.6555822e-08 3.6505754e-09 3.5913146e-09 -491.83316 0 110007 -491.83316 -491.83316 -4.0407884e-09 -5.1680028e-09 -2.7173953e-10 -6.6826228e-09 -491.83316 0 Loop time of 9.66092 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 = -491.833140937 -491.833158368 -491.833158368 Force two-norm initial, final = 0.178203 7.52972e-12 Force max component initial, final = 0.129293 5.28808e-12 Final line search alpha, max atom move = 1 5.28808e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0032 | 9.0032 | 9.0032 | 0.0 | 93.19 Neigh | 0.036063 | 0.036063 | 0.036063 | 0.0 | 0.37 Comm | 0.17676 | 0.17676 | 0.17676 | 0.0 | 1.83 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0097375 | 0.0097375 | 0.0097375 | 0.0 | 0.10 Other | | 0.4347 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 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 : 110007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110007 -491.83951 -491.83951 -13.214399 161.44199 -141.28206 -59.803126 -491.83951 0 110100 -491.83952 -491.83952 2.3126664 -0.0027222505 1.5587748 5.3819468 -491.83952 0 110200 -491.83953 -491.83953 -0.05258288 -0.74994683 0.40705767 0.18514052 -491.83953 0 110300 -491.83953 -491.83953 0.05222049 -0.098384457 0.28828485 -0.033238918 -491.83953 0 110400 -491.83953 -491.83953 -0.00011599377 -0.00060114441 0.00028891701 -3.575389e-05 -491.83953 0 110500 -491.83953 -491.83953 -2.2112801e-05 -7.0798939e-06 -1.6321257e-05 -4.293725e-05 -491.83953 0 110600 -491.83953 -491.83953 8.6459343e-08 1.4215948e-07 7.3081638e-08 4.4136909e-08 -491.83953 0 110625 -491.83953 -491.83953 1.5436678e-08 3.0216877e-08 6.542565e-09 9.5505914e-09 -491.83953 0 Loop time of 7.99298 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.839509193 -491.839525049 -491.839525049 Force two-norm initial, final = 0.177026 3.1889e-11 Force max component initial, final = 0.12775 2.3909e-11 Final line search alpha, max atom move = 1 2.3909e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4068 | 7.4068 | 7.4068 | 0.0 | 92.67 Neigh | 0.055977 | 0.055977 | 0.055977 | 0.0 | 0.70 Comm | 0.14294 | 0.14294 | 0.14294 | 0.0 | 1.79 Output | 0.012549 | 0.012549 | 0.012549 | 0.0 | 0.16 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.02 Other | | 0.3734 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 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 : 110625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110625 -491.84516 -491.84516 -11.717877 158.91824 -141.65848 -52.413392 -491.84516 0 110700 -491.84517 -491.84517 -1.1823755 -1.2118915 -1.3088011 -1.0264338 -491.84517 0 110800 -491.84517 -491.84517 0.014762918 -0.01956222 0.063271322 0.00057965324 -491.84517 0 110900 -491.84517 -491.84517 0.0084134547 -0.0083307347 0.017507189 0.01606391 -491.84517 0 111000 -491.84517 -491.84517 0.016588528 0.019557373 0.016110683 0.014097529 -491.84517 0 111100 -491.84517 -491.84517 -0.00015559649 -0.00016446078 -0.00025618286 -4.6145829e-05 -491.84517 0 111200 -491.84517 -491.84517 1.778554e-05 2.3681794e-05 2.3063253e-05 6.611572e-06 -491.84517 0 111300 -491.84517 -491.84517 -1.8766755e-06 -2.7542635e-06 -1.588017e-06 -1.2877459e-06 -491.84517 0 111400 -491.84517 -491.84517 -2.1557543e-08 -4.8661059e-09 -4.2230175e-08 -1.7576349e-08 -491.84517 0 111437 -491.84517 -491.84517 1.8732187e-09 5.3130502e-09 4.867317e-11 2.5793278e-10 -491.84517 0 Loop time of 10.4717 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.845160615 -491.84517475 -491.84517475 Force two-norm initial, final = 0.174136 6.49235e-12 Force max component initial, final = 0.125752 4.20391e-12 Final line search alpha, max atom move = 1 4.20391e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7247 | 9.7247 | 9.7247 | 0.0 | 92.87 Neigh | 0.01988 | 0.01988 | 0.01988 | 0.0 | 0.19 Comm | 0.23616 | 0.23616 | 0.23616 | 0.0 | 2.26 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0016978 | 0.0016978 | 0.0016978 | 0.0 | 0.02 Other | | 0.4888 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111437 -491.85005 -491.85005 -8.1830462 162.12831 -142.46971 -44.207738 -491.85005 0 111500 -491.85006 -491.85006 0.1688961 0.50629591 0.15732963 -0.15693724 -491.85006 0 111600 -491.85006 -491.85006 0.10174177 0.077013135 0.55457573 -0.32636354 -491.85006 0 111700 -491.85006 -491.85006 0.019396657 0.058634173 -0.034383985 0.033939784 -491.85006 0 111800 -491.85006 -491.85006 -0.015919731 -0.0057172962 -0.029440881 -0.012601017 -491.85006 0 111900 -491.85006 -491.85006 -0.00042857492 -0.00050561593 0.0037805144 -0.0045606232 -491.85006 0 112000 -491.85006 -491.85006 -2.2688793e-05 -7.6220299e-05 -8.0721583e-05 8.8875502e-05 -491.85006 0 112100 -491.85006 -491.85006 1.0993249e-05 4.1819737e-05 -4.4469586e-06 -4.3930321e-06 -491.85006 0 112200 -491.85006 -491.85006 3.6941726e-07 4.3106851e-07 3.0624064e-07 3.7094262e-07 -491.85006 0 112300 -491.85006 -491.85006 -1.3171408e-09 4.5417322e-08 -1.0978565e-08 -3.839018e-08 -491.85006 0 112344 -491.85006 -491.85006 -1.09216e-09 -4.8995792e-10 -2.1956713e-09 -5.908509e-10 -491.85006 0 Loop time of 11.7214 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.850049457 -491.85006226 -491.85006226 Force two-norm initial, final = 0.174819 4.5921e-12 Force max component initial, final = 0.128291 1.73751e-12 Final line search alpha, max atom move = 1 1.73751e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 92.95 Neigh | 0.024096 | 0.024096 | 0.024096 | 0.0 | 0.21 Comm | 0.20857 | 0.20857 | 0.20857 | 0.0 | 1.78 Output | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.00 Modify | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 0.02 Other | | 0.5918 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112344 -491.85413 -491.85413 -8.4955601 157.62419 -144.86014 -38.250734 -491.85413 0 112400 -491.85414 -491.85414 0.62328953 0.63363805 0.69674097 0.53948956 -491.85414 0 112500 -491.85414 -491.85414 0.14438886 0.16940856 0.39951006 -0.13575206 -491.85414 0 112600 -491.85414 -491.85414 0.0021915257 -0.01176673 0.015965882 0.002375425 -491.85414 0 112700 -491.85414 -491.85414 -0.00014982129 -0.00021451427 -0.00022689615 -8.0534454e-06 -491.85414 0 112800 -491.85414 -491.85414 -3.2620949e-08 -7.5947704e-08 4.2200129e-08 -6.4115273e-08 -491.85414 0 112816 -491.85414 -491.85414 3.6096831e-08 2.5348614e-08 -5.800271e-09 8.874215e-08 -491.85414 0 Loop time of 6.10831 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.854130601 -491.854141841 -491.854141841 Force two-norm initial, final = 0.172444 7.35799e-11 Force max component initial, final = 0.124726 7.02211e-11 Final line search alpha, max atom move = 1 7.02211e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6866 | 5.6866 | 5.6866 | 0.0 | 93.10 Neigh | 0.024093 | 0.024093 | 0.024093 | 0.0 | 0.39 Comm | 0.13164 | 0.13164 | 0.13164 | 0.0 | 2.16 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.02 Other | | 0.2647 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112816 -491.85734 -491.85734 -6.683627 155.75171 -145.70581 -30.096782 -491.85734 0 112900 -491.85735 -491.85735 0.37791746 0.24182541 0.56326745 0.32865952 -491.85735 0 113000 -491.85735 -491.85735 0.2681281 0.40302799 -0.3274494 0.7288057 -491.85735 0 113100 -491.85735 -491.85735 0.0069124048 0.0022922865 -0.011548835 0.029993763 -491.85735 0 113200 -491.85735 -491.85735 -0.0031430049 -0.0142501 0.0086107532 -0.0037896677 -491.85735 0 113300 -491.85735 -491.85735 -2.8709078e-07 -3.8967644e-07 -1.4212053e-07 -3.2947538e-07 -491.85735 0 113400 -491.85735 -491.85735 -1.9743308e-08 -9.1520418e-09 -2.149661e-08 -2.8581271e-08 -491.85735 0 113500 -491.85735 -491.85735 4.5676268e-09 8.5774927e-09 1.42475e-09 3.7006376e-09 -491.85735 0 113503 -491.85735 -491.85735 2.5315179e-09 3.6692139e-09 1.491234e-09 2.4341058e-09 -491.85735 0 Loop time of 8.8346 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 = -491.857343307 -491.857353292 -491.857353292 Force two-norm initial, final = 0.170686 5.53713e-12 Force max component initial, final = 0.123244 2.9032e-12 Final line search alpha, max atom move = 1 2.9032e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2587 | 8.2587 | 8.2587 | 0.0 | 93.48 Neigh | 0.019894 | 0.019894 | 0.019894 | 0.0 | 0.23 Comm | 0.16585 | 0.16585 | 0.16585 | 0.0 | 1.88 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.02 Other | | 0.3883 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 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 : 113503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113503 -491.85964 -491.85964 -4.7753903 153.55597 -146.38565 -21.496494 -491.85964 0 113600 -491.85965 -491.85965 -1.02559 -1.8204212 -1.0658215 -0.1905274 -491.85965 0 113700 -491.85965 -491.85965 -0.20775119 -0.14473034 0.076402379 -0.55492562 -491.85965 0 113800 -491.85965 -491.85965 0.15621114 0.18320368 0.28347479 0.0019549481 -491.85965 0 113900 -491.85965 -491.85965 0.0012694119 -0.000855363 8.3386503e-05 0.0045802121 -491.85965 0 114000 -491.85965 -491.85965 3.9126365e-07 5.7418989e-07 1.0804243e-06 -4.8082323e-07 -491.85965 0 114100 -491.85965 -491.85965 -1.9045161e-08 -5.455231e-08 -9.7474323e-09 7.1642596e-09 -491.85965 0 114145 -491.85965 -491.85965 4.0937528e-10 1.7148234e-09 5.5127344e-10 -1.037971e-09 -491.85965 0 Loop time of 8.30121 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.859640407 -491.859649367 -491.859649367 Force two-norm initial, final = 0.168888 2.74801e-12 Force max component initial, final = 0.121506 1.35682e-12 Final line search alpha, max atom move = 1 1.35682e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7216 | 7.7216 | 7.7216 | 0.0 | 93.02 Neigh | 0.024006 | 0.024006 | 0.024006 | 0.0 | 0.29 Comm | 0.17757 | 0.17757 | 0.17757 | 0.0 | 2.14 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.02 Other | | 0.3764 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 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 : 114145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114145 -491.86098 -491.86098 -2.7741256 151.03807 -146.89754 -12.462908 -491.86098 0 114200 -491.86098 -491.86098 -0.24151612 -0.19177628 -0.19316362 -0.33960845 -491.86098 0 114300 -491.86098 -491.86098 -0.36365912 0.33156381 -0.60975343 -0.81278773 -491.86098 0 114400 -491.86098 -491.86098 -0.068104966 -0.061383891 -0.011403625 -0.13152738 -491.86098 0 114500 -491.86098 -491.86098 0.017253872 0.01689661 0.017131238 0.017733767 -491.86098 0 114600 -491.86098 -491.86098 -0.00048408778 -0.00017507279 -0.00081670679 -0.00046048376 -491.86098 0 114700 -491.86098 -491.86098 -3.6766093e-07 -3.142509e-07 -4.5100327e-07 -3.3772863e-07 -491.86098 0 114800 -491.86098 -491.86098 1.1685411e-07 2.1501818e-07 2.6223123e-07 -1.2668708e-07 -491.86098 0 114900 -491.86098 -491.86098 1.0410202e-07 6.120875e-08 1.8789381e-07 6.3203491e-08 -491.86098 0 114949 -491.86098 -491.86098 -3.2979835e-08 -3.7224127e-08 -5.0886763e-08 -1.0828616e-08 -491.86098 0 Loop time of 10.3952 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 = -491.860976253 -491.860984472 -491.860984472 Force two-norm initial, final = 0.167103 5.17854e-11 Force max component initial, final = 0.119514 4.02681e-11 Final line search alpha, max atom move = 1 4.02681e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7129 | 9.7129 | 9.7129 | 0.0 | 93.44 Neigh | 0.0038152 | 0.0038152 | 0.0038152 | 0.0 | 0.04 Comm | 0.2305 | 0.2305 | 0.2305 | 0.0 | 2.22 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 0.02 Other | | 0.4458 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 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 : 114949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114949 -491.86131 -491.86131 -0.68360394 148.20033 -147.23991 -3.0112249 -491.86131 0 115000 -491.86131 -491.86131 -0.48114141 -0.28064164 -0.45185633 -0.71092626 -491.86131 0 115100 -491.86131 -491.86131 -0.22802054 -0.090161086 -0.37960793 -0.21429261 -491.86131 0 115200 -491.86131 -491.86131 0.095610862 0.11326359 -0.051365968 0.22493496 -491.86131 0 115300 -491.86131 -491.86131 0.086960552 0.060538096 0.093278778 0.10706478 -491.86131 0 115400 -491.86131 -491.86131 3.1685778e-06 0.00074281313 0.0016676555 -0.0024009629 -491.86131 0 115500 -491.86131 -491.86131 -2.4649602e-07 -7.9551564e-07 3.4112113e-06 -3.3551837e-06 -491.86131 0 115571 -491.86131 -491.86131 7.4614673e-09 -6.0027511e-10 2.7003804e-08 -4.019127e-09 -491.86131 0 Loop time of 8.04074 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.861307111 -491.861314926 -491.861314926 Force two-norm initial, final = 0.16539 2.76806e-11 Force max component initial, final = 0.117268 2.13689e-11 Final line search alpha, max atom move = 1 2.13689e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5169 | 7.5169 | 7.5169 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10593 | 0.10593 | 0.10593 | 0.0 | 1.32 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0094798 | 0.0094798 | 0.0094798 | 0.0 | 0.12 Other | | 0.4081 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:25:07 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 Created orthogonal box = (0 0 0) to (4.31434 2.49088 117.96) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75245 4.98177 6.1014 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 1 1 21 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -489.93095 -489.93095 3945.5696 -3746.6301 -3746.6301 19329.969 -489.93095 0 100 -490.73837 -490.73837 -404.96211 -515.5873 -254.45104 -444.84799 -490.73837 0 200 -490.74742 -490.74742 -292.96919 -561.12964 -322.71673 4.9388078 -490.74742 0 300 -491.53945 -491.53945 -154.21258 151.91706 -925.87861 311.3238 -491.53945 0 400 -491.70627 -491.70627 1600.1698 2212.9666 958.99512 1628.5476 -491.70627 0 500 -491.80372 -491.80372 106.48897 139.89807 -496.01719 675.58603 -491.80372 0 600 -491.83196 -491.83196 -1211.4056 -2353.04 -880.54625 -400.6304 -491.83196 0 700 -491.85266 -491.85266 -146.05765 -336.00812 64.170954 -166.33578 -491.85266 0 800 -491.86661 -491.86661 -41.24924 -28.612171 37.876575 -133.01212 -491.86661 0 900 -491.87172 -491.87172 303.41772 129.33317 -385.50678 1166.4268 -491.87172 0 1000 -491.87716 -491.87716 34.416032 63.948329 -8.2581848 47.557952 -491.87716 0 1100 -491.87863 -491.87863 -43.538584 -4.3186357 -153.63038 27.333267 -491.87863 0 1200 -491.88061 -491.88061 -75.592215 -209.16211 53.983348 -71.59788 -491.88061 0 1300 -491.88095 -491.88095 12.479557 6.2553171 7.2519635 23.93139 -491.88095 0 1400 -491.88119 -491.88119 4.9470058 19.862463 15.230976 -20.252422 -491.88119 0 1500 -491.88122 -491.88122 -1.0503782 -4.1764528 -1.1580111 2.1833293 -491.88122 0 1600 -491.88122 -491.88122 -0.040016846 0.82815624 -0.6502203 -0.29798647 -491.88122 0 1700 -491.88122 -491.88122 -0.19314437 0.095062563 -0.2543793 -0.42011638 -491.88122 0 1800 -491.88122 -491.88122 0.044706894 0.10638998 -0.011944041 0.039674745 -491.88122 0 1900 -491.88122 -491.88122 0.014839708 -0.10883335 -0.039908592 0.19326107 -491.88122 0 2000 -491.88122 -491.88122 0.0050150457 -0.011288187 0.015397989 0.010935336 -491.88122 0 2100 -491.88122 -491.88122 0.0024029717 0.0026210375 0.0019190295 0.002668848 -491.88122 0 2200 -491.88122 -491.88122 3.6247954e-05 -4.2715173e-05 0.00012169889 2.9760151e-05 -491.88122 0 2300 -491.88122 -491.88122 1.4186939e-08 -1.6541013e-08 -2.0634047e-08 7.9735877e-08 -491.88122 0 2400 -491.88122 -491.88122 3.5001607e-08 -4.8397214e-08 7.0471605e-08 8.2930429e-08 -491.88122 0 2437 -491.88122 -491.88122 -9.6980538e-08 -1.3541241e-07 -1.206457e-07 -3.4883496e-08 -491.88122 0 Loop time of 35.6723 on 1 procs for 2437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.930950775 -491.881220002 -491.881220002 Force two-norm initial, final = 17.5514 1.82026e-10 Force max component initial, final = 15.2941 1.07475e-10 Final line search alpha, max atom move = 1 1.07475e-10 Iterations, force evaluations = 2437 4872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.49 | 29.49 | 29.49 | 0.0 | 82.67 Neigh | 3.778 | 3.778 | 3.778 | 0.0 | 10.59 Comm | 0.94773 | 0.94773 | 0.94773 | 0.0 | 2.66 Output | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.456 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71390 ave 71390 max 71390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71390 Ave neighs/atom = 615.431 Neighbor list builds = 872 Dangerous builds = 489 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 : 2437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2437 -489.90073 -489.90073 3966.2436 4429.2439 -11830.82 19300.307 -489.90073 0 2500 -491.36735 -491.36735 -11.475696 -826.76695 -395.50513 1187.845 -491.36735 0 2600 -491.82655 -491.82655 260.60027 -105.95505 399.50282 488.25305 -491.82655 0 2700 -491.85543 -491.85543 47.63263 44.707211 26.021614 72.169066 -491.85543 0 2800 -491.85931 -491.85931 -70.435792 -111.73357 11.504884 -111.07869 -491.85931 0 2900 -491.86144 -491.86144 -91.861225 -95.59143 -147.23013 -32.762116 -491.86144 0 3000 -491.86198 -491.86198 -103.44033 -132.72163 -131.7936 -45.805752 -491.86198 0 3100 -491.86227 -491.86227 -51.219521 -59.597626 -42.701423 -51.359515 -491.86227 0 3200 -491.8626 -491.8626 -29.879133 -124.85403 -40.199103 75.415737 -491.8626 0 3300 -491.86273 -491.86273 -26.056309 -35.781866 -9.2746972 -33.112365 -491.86273 0 3400 -491.86274 -491.86274 5.115143 -1.2130939 7.7910535 8.7674694 -491.86274 0 3500 -491.86275 -491.86275 0.9477644 18.956813 5.9133888 -22.026908 -491.86275 0 3600 -491.86276 -491.86276 4.7478419 10.956756 -1.1002114 4.3869814 -491.86276 0 3700 -491.86277 -491.86277 -0.68269864 2.7295122 -0.28643079 -4.4911773 -491.86277 0 3800 -491.86277 -491.86277 -0.14654895 0.28710529 -0.3162132 -0.41053895 -491.86277 0 3900 -491.86277 -491.86277 -1.7370508 -2.5728489 -2.8017291 0.16342557 -491.86277 0 4000 -491.86278 -491.86278 -1.4332018 -0.93574136 -4.2661699 0.90230576 -491.86278 0 4100 -491.86278 -491.86278 1.0227861 1.6436193 -0.17877516 1.6035143 -491.86278 0 4200 -491.86278 -491.86278 -0.021698276 -1.1210857 0.36021764 0.69577323 -491.86278 0 4300 -491.86278 -491.86278 0.1284925 -0.044118685 0.16161275 0.26798342 -491.86278 0 4400 -491.86278 -491.86278 0.78428066 1.14485 1.4813558 -0.27336377 -491.86278 0 4500 -491.86278 -491.86278 -0.035238161 -0.11668651 -0.1482061 0.15917813 -491.86278 0 4600 -491.86278 -491.86278 0.015308666 0.035958746 0.067744391 -0.05777714 -491.86278 0 4700 -491.86278 -491.86278 -0.00077221489 0.00056835538 0.0066679528 -0.0095529529 -491.86278 0 4800 -491.86278 -491.86278 0.0026910019 0.00011791565 -0.00058844656 0.0085435366 -491.86278 0 4900 -491.86278 -491.86278 0.00011342639 0.00030479402 0.00014656108 -0.00011107595 -491.86278 0 5000 -491.86278 -491.86278 -0.00020454454 -0.00063721807 -0.0008323535 0.00085593795 -491.86278 0 5100 -491.86278 -491.86278 -2.2415824e-07 2.3952708e-06 -2.5157344e-06 -5.5201114e-07 -491.86278 0 5200 -491.86278 -491.86278 1.0561029e-06 1.14462e-06 1.0557759e-06 9.6791276e-07 -491.86278 0 5300 -491.86278 -491.86278 -8.074206e-08 -1.1908274e-07 -3.7538729e-08 -8.5604716e-08 -491.86278 0 5400 -491.86278 -491.86278 -1.2981869e-07 -1.2173626e-07 -3.359217e-07 6.8201892e-08 -491.86278 0 5500 -491.86278 -491.86278 -3.2890717e-08 -4.5026771e-08 -1.2097584e-08 -4.1547796e-08 -491.86278 0 5600 -491.86278 -491.86278 -5.4110026e-09 7.5945915e-09 -5.817238e-09 -1.8010361e-08 -491.86278 0 Loop time of 44.0296 on 1 procs for 3163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.900725663 -491.862778378 -491.862778378 Force two-norm initial, final = 19.6801 2.9001e-11 Force max component initial, final = 15.2712 1.42496e-11 Final line search alpha, max atom move = 1 1.42496e-11 Iterations, force evaluations = 3163 6325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.433 | 38.433 | 38.433 | 0.0 | 87.29 Neigh | 2.5526 | 2.5526 | 2.5526 | 0.0 | 5.80 Comm | 0.91192 | 0.91192 | 0.91192 | 0.0 | 2.07 Output | 0.0018046 | 0.0018046 | 0.0018046 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.13 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 590 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5600 -491.4703 -491.4703 856.23549 -5885.4736 4731.9612 3722.2189 -491.4703 0 5700 -491.50574 -491.50574 -11.52418 -12.192597 -8.2122706 -14.167672 -491.50574 0 5800 -491.50576 -491.50576 -1.7600811 -1.0742944 -1.3093045 -2.8966445 -491.50576 0 5900 -491.50577 -491.50577 -0.41838346 -0.59909103 -0.78205245 0.12599311 -491.50577 0 6000 -491.50577 -491.50577 0.041525809 0.056162584 0.077454726 -0.0090398816 -491.50577 0 6100 -491.50577 -491.50577 2.4628894e-07 -1.7471386e-06 5.0018266e-07 1.9858228e-06 -491.50577 0 6200 -491.50577 -491.50577 5.875738e-09 -1.6944443e-08 -4.4768605e-09 3.9048518e-08 -491.50577 0 6300 -491.50577 -491.50577 -2.8863633e-08 -1.9537041e-08 -5.6427485e-08 -1.0626374e-08 -491.50577 0 6307 -491.50577 -491.50577 1.596753e-09 4.5766743e-09 8.6173986e-10 -6.4815508e-10 -491.50577 0 Loop time of 9.69441 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 = energy tolerance Energy initial, next-to-last, final = -491.470295846 -491.505766154 -491.505766154 Force two-norm initial, final = 6.73815 6.49715e-12 Force max component initial, final = 4.65695 3.63077e-12 Final line search alpha, max atom move = 1 3.63077e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.598 | 8.598 | 8.598 | 0.0 | 88.69 Neigh | 0.47146 | 0.47146 | 0.47146 | 0.0 | 4.86 Comm | 0.21247 | 0.21247 | 0.21247 | 0.0 | 2.19 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 0.02 Other | | 0.4105 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6307 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6307 -491.50554 -491.50554 0.58279442 -2.0614311 1.5763726 2.2334418 -491.50554 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 6307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6307 -491.50554 -491.50554 0.58279442 -2.0614311 1.5763726 2.2334418 -491.50554 0 6400 -491.50554 -491.50554 -0.064076408 -0.087407803 0.071015901 -0.17583732 -491.50554 0 6500 -491.50554 -491.50554 0.0021337397 0.0023612022 -0.0013354156 0.0053754325 -491.50554 0 6600 -491.50554 -491.50554 -0.00055862958 -0.00050323561 -0.0004885577 -0.00068409542 -491.50554 0 6700 -491.50554 -491.50554 -2.8719929e-05 -9.1890122e-05 3.0863643e-05 -2.5133309e-05 -491.50554 0 6800 -491.50554 -491.50554 5.2945004e-09 6.8621661e-09 3.6192157e-09 5.4021195e-09 -491.50554 0 6826 -491.50554 -491.50554 1.10957e-08 1.7931897e-08 9.1382708e-09 6.2169311e-09 -491.50554 0 Loop time of 6.75098 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505544125 -491.505544186 -491.505544186 Force two-norm initial, final = 0.00305533 2.13736e-11 Force max component initial, final = 0.00176801 1.41951e-11 Final line search alpha, max atom move = 1 1.41951e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3826 | 6.3826 | 6.3826 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13121 | 0.13121 | 0.13121 | 0.0 | 1.94 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.02 Other | | 0.2357 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6826 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6826 -491.50547 -491.50547 0.27488117 -0.56988558 0.5489433 0.8455858 -491.50547 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 6826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6826 -491.50547 -491.50547 0.27488117 -0.56988558 0.5489433 0.8455858 -491.50547 0 6900 -491.50547 -491.50547 0.0021988941 0.042447348 -0.049477388 0.013626722 -491.50547 0 7000 -491.50547 -491.50547 -0.00026722258 -0.00071658093 0.00046929132 -0.00055437815 -491.50547 0 7100 -491.50547 -491.50547 -4.0000943e-05 -4.2642566e-05 -0.00012953894 5.2178682e-05 -491.50547 0 7200 -491.50547 -491.50547 -1.0587113e-06 -1.4026799e-07 -9.6145994e-07 -2.0744059e-06 -491.50547 0 7300 -491.50547 -491.50547 1.73965e-08 -4.7462534e-10 4.6682005e-08 5.9821209e-09 -491.50547 0 7400 -491.50547 -491.50547 3.0467022e-09 2.7483869e-09 2.7271452e-09 3.6645743e-09 -491.50547 0 7484 -491.50547 -491.50547 4.1095516e-09 4.408071e-09 3.6233793e-09 4.2972046e-09 -491.50547 0 Loop time of 8.56891 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 = -491.505466909 -491.50546696 -491.50546696 Force two-norm initial, final = 0.00159771 6.36278e-12 Force max component initial, final = 0.000669373 3.48947e-12 Final line search alpha, max atom move = 1 3.48947e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9916 | 7.9916 | 7.9916 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21525 | 0.21525 | 0.21525 | 0.0 | 2.51 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.02 Other | | 0.3602 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7484 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7484 -491.50553 -491.50553 -0.033113322 0.92173335 -0.47847522 -0.54259809 -491.50553 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: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 7484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7484 -491.50553 -491.50553 -0.033113322 0.92173335 -0.47847522 -0.54259809 -491.50553 0 7500 -491.50553 -491.50553 -0.52113413 -1.5515769 -0.24882858 0.2370031 -491.50553 0 7600 -491.50553 -491.50553 -0.1150732 -0.36985913 0.16286085 -0.13822132 -491.50553 0 7661 -491.50553 -491.50553 0.024826737 0.040660493 0.0052640138 0.028555706 -491.50553 0 Loop time of 2.29756 on 1 procs for 177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505534461 -491.505534512 -491.505534512 Force two-norm initial, final = 0.00160494 4.95037e-05 Force max component initial, final = 0.000729653 3.21872e-05 Final line search alpha, max atom move = 1 3.21872e-05 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1076 | 2.1076 | 2.1076 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01838 | 0.01838 | 0.01838 | 0.0 | 0.80 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.02 Other | | 0.171 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7661 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7661 -491.50548 -491.50548 0.079949173 -0.60700893 0.37319017 0.47366628 -491.50548 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 7661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7661 -491.50548 -491.50548 0.079949173 -0.60700893 0.37319017 0.47366628 -491.50548 0 7700 -491.50548 -491.50548 -0.058411795 -0.22995887 -0.073972368 0.12869586 -491.50548 0 7800 -491.50548 -491.50548 0.00095388854 0.0012570231 3.0984249e-05 0.0015736583 -491.50548 0 7818 -491.50548 -491.50548 4.3126506e-05 0.00047631173 -0.0003870226 4.0090387e-05 -491.50548 0 Loop time of 2.05053 on 1 procs for 157 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505482627 -491.50548264 -491.50548264 Force two-norm initial, final = 0.000944376 5.56197e-07 Force max component initial, final = 0.000480514 3.77053e-07 Final line search alpha, max atom move = 1 3.77053e-07 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.897 | 1.897 | 1.897 | 0.0 | 92.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024423 | 0.024423 | 0.024423 | 0.0 | 1.19 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.02 Other | | 0.1287 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7818 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7818 -491.50547 -491.50547 -0.021829587 -0.27429948 0.11068746 0.098123262 -491.50547 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 7818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7818 -491.50547 -491.50547 -0.021829587 -0.27429948 0.11068746 0.098123262 -491.50547 0 7840 -491.50547 -491.50547 -0.033101309 -0.042710089 -0.054325994 -0.002267845 -491.50547 0 Loop time of 0.282326 on 1 procs for 22 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 = -491.505466947 -491.505466958 -491.505466958 Force two-norm initial, final = 0.000694928 8.23362e-05 Force max component initial, final = 0.000246484 4.3005e-05 Final line search alpha, max atom move = 1 4.3005e-05 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24949 | 0.24949 | 0.24949 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014502 | 0.014502 | 0.014502 | 0.0 | 5.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Other | | 0.01828 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7840 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7840 -491.50549 -491.50549 -0.13197011 0.055401965 -0.20009076 -0.25122154 -491.50549 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 7840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7840 -491.50549 -491.50549 -0.13197011 0.055401965 -0.20009076 -0.25122154 -491.50549 0 7900 -491.50549 -491.50549 -0.12247987 -0.32016382 -0.12641478 0.079138996 -491.50549 0 8000 -491.50549 -491.50549 -0.00017968976 0.00016894591 0.0016925742 -0.0024005893 -491.50549 0 8100 -491.50549 -491.50549 2.7847928e-05 2.5613797e-05 1.1540787e-05 4.6389198e-05 -491.50549 0 8200 -491.50549 -491.50549 7.0329507e-07 9.3674039e-07 7.9260395e-07 3.8054087e-07 -491.50549 0 8300 -491.50549 -491.50549 5.995775e-08 5.6381124e-08 -1.1047636e-08 1.3453976e-07 -491.50549 0 8368 -491.50549 -491.50549 2.8142372e-10 2.0949197e-08 4.8982494e-09 -2.5003175e-08 -491.50549 0 Loop time of 6.86924 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505487459 -491.505487475 -491.505487475 Force two-norm initial, final = 0.000691194 2.81669e-11 Force max component initial, final = 0.000241181 1.97927e-11 Final line search alpha, max atom move = 1 1.97927e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3899 | 6.3899 | 6.3899 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14917 | 0.14917 | 0.14917 | 0.0 | 2.17 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0094132 | 0.0094132 | 0.0094132 | 0.0 | 0.14 Other | | 0.3205 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8368 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8368 -491.50547 -491.50547 0.059078848 -0.095769914 0.10506324 0.16794322 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 8368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8368 -491.50547 -491.50547 0.059078848 -0.095769914 0.10506324 0.16794322 -491.50547 0 8400 -491.50547 -491.50547 0.0088269877 -0.011400808 0.0041577126 0.033724059 -491.50547 0 8500 -491.50547 -491.50547 0.0011259209 0.00018773372 0.0021264905 0.0010635385 -491.50547 0 8600 -491.50547 -491.50547 3.0299031e-06 -4.7163314e-06 1.9277912e-05 -5.4718716e-06 -491.50547 0 8605 -491.50547 -491.50547 -2.0674351e-06 -1.3114886e-06 -2.2527368e-06 -2.6380798e-06 -491.50547 0 Loop time of 3.08768 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.50547269 -491.505472693 -491.505472693 Force two-norm initial, final = 0.000369355 3.69352e-09 Force max component initial, final = 0.000132945 2.08833e-09 Final line search alpha, max atom move = 1 2.08833e-09 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8292 | 2.8292 | 2.8292 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069885 | 0.069885 | 0.069885 | 0.0 | 2.26 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.02 Other | | 0.1879 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8605 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8605 -491.50547 -491.50547 0.039826687 -0.0025428151 0.040846556 0.08117632 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 8605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8605 -491.50547 -491.50547 0.039826687 -0.0025428151 0.040846556 0.08117632 -491.50547 0 8700 -491.50547 -491.50547 -0.0024813689 -0.00057867164 -0.0048418162 -0.002023619 -491.50547 0 8800 -491.50547 -491.50547 -4.5445233e-07 1.220753e-05 -6.7954396e-06 -6.7754472e-06 -491.50547 0 8900 -491.50547 -491.50547 2.0939609e-09 -4.5825561e-08 1.2096592e-07 -6.8858472e-08 -491.50547 0 8909 -491.50547 -491.50547 -2.999411e-08 -3.3412661e-08 -1.4772674e-08 -4.1796996e-08 -491.50547 0 Loop time of 3.97048 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505466956 -491.50546696 -491.50546696 Force two-norm initial, final = 0.000331997 4.67339e-11 Force max component initial, final = 0.000118254 3.30869e-11 Final line search alpha, max atom move = 1 3.30869e-11 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6997 | 3.6997 | 3.6997 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068381 | 0.068381 | 0.068381 | 0.0 | 1.72 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.02 Other | | 0.2015 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8909 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8909 -491.50547 -491.50547 0.020578274 0.090686632 -0.023365446 -0.0055863623 -491.50547 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 8909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8909 -491.50547 -491.50547 0.020578274 0.090686632 -0.023365446 -0.0055863623 -491.50547 0 9000 -491.50547 -491.50547 -0.0066270641 -0.053777789 0.024507094 0.009389503 -491.50547 0 9100 -491.50547 -491.50547 2.8895678e-05 -4.7703243e-05 -5.387703e-06 0.00013977798 -491.50547 0 9200 -491.50547 -491.50547 1.1337016e-07 1.2131172e-07 1.5808464e-07 6.071412e-08 -491.50547 0 9259 -491.50547 -491.50547 5.5335955e-09 9.2265791e-09 9.2490133e-09 -1.8748057e-09 -491.50547 0 Loop time of 4.56535 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505470272 -491.505470275 -491.505470275 Force two-norm initial, final = 0.000332584 1.4856e-11 Force max component initial, final = 0.000119086 7.3216e-12 Final line search alpha, max atom move = 1 7.3216e-12 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3303 | 4.3303 | 4.3303 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073169 | 0.073169 | 0.073169 | 0.0 | 1.60 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.02 Other | | 0.1609 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9259 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9259 -491.50547 -491.50547 -0.0078786178 -0.057018697 0.019725671 0.013657172 -491.50547 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 9259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9259 -491.50547 -491.50547 -0.0078786178 -0.057018697 0.019725671 0.013657172 -491.50547 0 9300 -491.50547 -491.50547 -0.00049349686 -0.034411183 -0.0044506547 0.037381347 -491.50547 0 9400 -491.50547 -491.50547 -3.7882433e-07 1.1342251e-05 -7.1968262e-06 -5.2818979e-06 -491.50547 0 9486 -491.50547 -491.50547 8.0707235e-10 -3.0800579e-10 5.0788113e-09 -2.3495885e-09 -491.50547 0 Loop time of 2.98406 on 1 procs for 227 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 = -491.505467485 -491.505467486 -491.505467486 Force two-norm initial, final = 0.000169466 9.49669e-12 Force max component initial, final = 6.05822e-05 4.02043e-12 Final line search alpha, max atom move = 1 4.02043e-12 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7789 | 2.7789 | 2.7789 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064595 | 0.064595 | 0.064595 | 0.0 | 2.16 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.02 Other | | 0.1399 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9486 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9486 -491.50547 -491.50547 -0.012691218 -0.033711756 0.003672123 -0.0080340201 -491.50547 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 9486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9486 -491.50547 -491.50547 -0.012691218 -0.033711756 0.003672123 -0.0080340201 -491.50547 0 9500 -491.50547 -491.50547 0.0084977058 0.13958632 -0.08458967 -0.02950353 -491.50547 0 9600 -491.50547 -491.50547 2.8840887e-05 5.1627004e-05 0.00012981023 -9.491457e-05 -491.50547 0 9700 -491.50547 -491.50547 7.5647936e-07 2.1626534e-07 1.3787442e-06 6.7442855e-07 -491.50547 0 9797 -491.50547 -491.50547 -2.3148055e-08 4.1733015e-09 -6.311241e-08 -1.0505057e-08 -491.50547 0 Loop time of 4.05366 on 1 procs for 311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505466959 -491.50546696 -491.50546696 Force two-norm initial, final = 0.000164336 5.32776e-11 Force max component initial, final = 5.85081e-05 4.99604e-11 Final line search alpha, max atom move = 1 4.99604e-11 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8115 | 3.8115 | 3.8115 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090126 | 0.090126 | 0.090126 | 0.0 | 2.22 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.02 Other | | 0.1512 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9797 -491.50547 -491.50547 -0.017503849 -0.01040468 -0.012381512 -0.029725356 -491.50547 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 9797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9797 -491.50547 -491.50547 -0.017503849 -0.01040468 -0.012381512 -0.029725356 -491.50547 0 9800 -491.50547 -491.50547 0.0010277704 0.00091619908 0.0088311829 -0.0066640707 -491.50547 0 9900 -491.50547 -491.50547 -8.9594957e-05 -0.00010046663 -9.0067387e-05 -7.8250853e-05 -491.50547 0 10000 -491.50547 -491.50547 -1.6015277e-07 -6.9740634e-06 8.6376779e-06 -2.1440729e-06 -491.50547 0 10100 -491.50547 -491.50547 -2.1765471e-08 8.623838e-09 8.1205946e-08 -1.551262e-07 -491.50547 0 10160 -491.50547 -491.50547 8.3731811e-09 1.1518749e-08 1.426921e-08 -6.6841576e-10 -491.50547 0 Loop time of 4.74488 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 = energy tolerance Energy initial, next-to-last, final = -491.505468694 -491.505468695 -491.505468695 Force two-norm initial, final = 0.000164183 1.70266e-11 Force max component initial, final = 5.80874e-05 1.12956e-11 Final line search alpha, max atom move = 1 1.12956e-11 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4011 | 4.4011 | 4.4011 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10365 | 0.10365 | 0.10365 | 0.0 | 2.18 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.02 Other | | 0.239 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10160 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10160 -491.50547 -491.50547 0.0093545596 0.0022834966 0.008201476 0.017578706 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 10160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10160 -491.50547 -491.50547 0.0093545596 0.0022834966 0.008201476 0.017578706 -491.50547 0 10200 -491.50547 -491.50547 -0.00021104976 -0.005386094 0.0056334447 -0.00088050004 -491.50547 0 10300 -491.50547 -491.50547 5.889511e-06 1.5481925e-05 -4.0453673e-06 6.2319755e-06 -491.50547 0 10356 -491.50547 -491.50547 7.2541389e-08 9.9397384e-08 7.040973e-08 4.7817053e-08 -491.50547 0 Loop time of 2.55475 on 1 procs for 196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505467544 -491.505467545 -491.505467545 Force two-norm initial, final = 8.24678e-05 1.60255e-10 Force max component initial, final = 2.93036e-05 7.86839e-11 Final line search alpha, max atom move = 1 7.86839e-11 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4145 | 2.4145 | 2.4145 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045064 | 0.045064 | 0.045064 | 0.0 | 1.76 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.02 Other | | 0.09468 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10356 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10356 -491.50547 -491.50547 0.0081514713 0.008110363 0.0041881375 0.012155913 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 10356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10356 -491.50547 -491.50547 0.0081514713 0.008110363 0.0041881375 0.012155913 -491.50547 0 10400 -491.50547 -491.50547 0.00036627406 0.0037008938 -0.0035740561 0.00097198443 -491.50547 0 10500 -491.50547 -491.50547 7.685975e-06 7.4245168e-06 6.7199424e-06 8.9134659e-06 -491.50547 0 10600 -491.50547 -491.50547 -3.6589597e-08 -6.3356301e-08 -7.1455079e-08 2.504259e-08 -491.50547 0 10698 -491.50547 -491.50547 1.808858e-08 -1.0208001e-09 2.8492641e-08 2.6793899e-08 -491.50547 0 Loop time of 4.46175 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505466959 -491.50546696 -491.50546696 Force two-norm initial, final = 8.18734e-05 3.21282e-11 Force max component initial, final = 2.87849e-05 2.2555e-11 Final line search alpha, max atom move = 1 2.2555e-11 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1194 | 4.1194 | 4.1194 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09262 | 0.09262 | 0.09262 | 0.0 | 2.08 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.02 Other | | 0.2488 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10698 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10698 -491.50547 -491.50547 0.0069482622 0.013937031 0.00017470334 0.0067330521 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 10698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10698 -491.50547 -491.50547 0.0069482622 0.013937031 0.00017470334 0.0067330521 -491.50547 0 10700 -491.50547 -491.50547 0.05791299 -0.15205382 0.26253248 0.063260314 -491.50547 0 10800 -491.50547 -491.50547 -7.8838264e-05 6.1684316e-05 0.00025337421 -0.00055157331 -491.50547 0 10900 -491.50547 -491.50547 2.3437946e-07 8.591768e-08 1.0997513e-06 -4.8253058e-07 -491.50547 0 11000 -491.50547 -491.50547 -2.6796737e-08 -1.0190257e-08 -5.7259538e-08 -1.2940416e-08 -491.50547 0 11067 -491.50547 -491.50547 -2.6283014e-09 -8.356664e-09 7.8976958e-10 -3.1800978e-10 -491.50547 0 Loop time of 4.81241 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 = energy tolerance Energy initial, next-to-last, final = -491.50546694 -491.50546694 -491.50546694 Force two-norm initial, final = 8.19112e-05 7.55437e-12 Force max component initial, final = 2.89942e-05 6.61521e-12 Final line search alpha, max atom move = 1 6.61521e-12 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.517 | 4.517 | 4.517 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058713 | 0.058713 | 0.058713 | 0.0 | 1.22 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.02 Other | | 0.2357 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11067 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11067 -491.50547 -491.50547 0.0057450873 0.019763777 -0.003838713 0.0013101982 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 11067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11067 -491.50547 -491.50547 0.0057450873 0.019763777 -0.003838713 0.0013101982 -491.50547 0 11100 -491.50547 -491.50547 -0.00051426835 0.0025044719 -0.0092212765 0.0051739996 -491.50547 0 11200 -491.50547 -491.50547 1.8786242e-05 5.1893099e-05 -2.3946746e-05 2.8412372e-05 -491.50547 0 11300 -491.50547 -491.50547 -8.0486516e-09 -3.9412182e-08 7.5898659e-10 1.4507241e-08 -491.50547 0 11333 -491.50547 -491.50547 6.7938746e-09 9.0245621e-09 5.5153581e-09 5.8417037e-09 -491.50547 0 Loop time of 3.45634 on 1 procs for 266 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505467486 -491.505467486 -491.505467486 Force two-norm initial, final = 8.25803e-05 1.33162e-11 Force max component initial, final = 2.95128e-05 7.14393e-12 Final line search alpha, max atom move = 1 7.14393e-12 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2155 | 3.2155 | 3.2155 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072799 | 0.072799 | 0.072799 | 0.0 | 2.11 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.02 Other | | 0.1673 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11333 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11333 -491.50547 -491.50547 -0.00272188 -0.010611595 0.0024220457 2.3909383e-05 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 11333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11333 -491.50547 -491.50547 -0.00272188 -0.010611595 0.0024220457 2.3909383e-05 -491.50547 0 11400 -491.50547 -491.50547 4.9123071e-06 0.00015882474 -0.00024591404 0.00010182622 -491.50547 0 11500 -491.50547 -491.50547 -2.9056722e-07 -1.0088899e-07 -2.1360321e-07 -5.5720947e-07 -491.50547 0 11600 -491.50547 -491.50547 -4.6988386e-09 -4.6490025e-08 -2.5597976e-09 3.4953306e-08 -491.50547 0 11632 -491.50547 -491.50547 -2.2584189e-08 -5.1700309e-08 2.9834399e-08 -4.5886658e-08 -491.50547 0 Loop time of 3.91161 on 1 procs for 299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505467142 -491.505467142 -491.505467142 Force two-norm initial, final = 4.14227e-05 6.49785e-11 Force max component initial, final = 1.48213e-05 4.09264e-11 Final line search alpha, max atom move = 1 4.09264e-11 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6832 | 3.6832 | 3.6832 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067784 | 0.067784 | 0.067784 | 0.0 | 1.73 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.02 Other | | 0.1597 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11632 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11632 -491.50547 -491.50547 -0.0030226974 -0.009154969 0.0014187234 -0.0013318467 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 11632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11632 -491.50547 -491.50547 -0.0030226974 -0.009154969 0.0014187234 -0.0013318467 -491.50547 0 11694 -491.50547 -491.50547 0.0013715938 0.0012431834 0.0012523991 0.0016191989 -491.50547 0 Loop time of 0.813169 on 1 procs for 62 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 = -491.50546694 -491.50546694 -491.50546694 Force two-norm initial, final = 4.11775e-05 2.54408e-06 Force max component initial, final = 1.46917e-05 1.28177e-06 Final line search alpha, max atom move = 1 1.28177e-06 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7731 | 0.7731 | 0.7731 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065038 | 0.0065038 | 0.0065038 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Other | | 0.03342 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11694 -491.50547 -491.50547 -0.0019518679 -0.0064550517 0.0016677505 -0.0010683025 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 11694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11694 -491.50547 -491.50547 -0.0019518679 -0.0064550517 0.0016677505 -0.0010683025 -491.50547 0 11700 -491.50547 -491.50547 0.0059524472 0.0039093009 0.007933577 0.0060144636 -491.50547 0 11800 -491.50547 -491.50547 -3.7849724e-06 -6.9821987e-06 -3.66967e-06 -7.0304862e-07 -491.50547 0 11900 -491.50547 -491.50547 7.6749646e-08 -6.3902183e-09 1.0010196e-07 1.365372e-07 -491.50547 0 11995 -491.50547 -491.50547 -2.7075262e-09 -7.7976562e-09 -7.0225511e-11 -2.5469694e-10 -491.50547 0 Loop time of 3.9484 on 1 procs for 301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505466879 -491.505466879 -491.505466879 Force two-norm initial, final = 4.0931e-05 8.46876e-12 Force max component initial, final = 1.45814e-05 6.1727e-12 Final line search alpha, max atom move = 1 6.1727e-12 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6862 | 3.6862 | 3.6862 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072417 | 0.072417 | 0.072417 | 0.0 | 1.83 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.02 Other | | 0.1889 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11995 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11995 -491.50547 -491.50547 -0.0036242541 -0.0062415452 -0.00058800131 -0.0040432159 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 11995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11995 -491.50547 -491.50547 -0.0036242541 -0.0062415452 -0.00058800131 -0.0040432159 -491.50547 0 12000 -491.50547 -491.50547 0.005724191 0.0046198327 0.0067754175 0.0057773229 -491.50547 0 12100 -491.50547 -491.50547 1.4622363e-05 1.132703e-05 1.3115939e-05 1.9424121e-05 -491.50547 0 12200 -491.50547 -491.50547 -8.4137679e-08 1.1193826e-07 -3.6622374e-07 1.8724438e-09 -491.50547 0 12300 -491.50547 -491.50547 2.2320625e-09 6.8805895e-08 -1.4846986e-08 -4.7262721e-08 -491.50547 0 12301 -491.50547 -491.50547 2.0855404e-08 1.7343504e-08 1.1906135e-08 3.3316573e-08 -491.50547 0 Loop time of 3.98399 on 1 procs for 306 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505466959 -491.50546696 -491.50546696 Force two-norm initial, final = 4.09212e-05 3.25925e-11 Force max component initial, final = 1.44324e-05 2.63737e-11 Final line search alpha, max atom move = 1 2.63737e-11 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6996 | 3.6996 | 3.6996 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06454 | 0.06454 | 0.06454 | 0.0 | 1.62 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.02 Other | | 0.2189 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12301 -491.50547 -491.50547 0.0018498117 0.0029383578 0.00041968409 0.0021913931 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 12301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12301 -491.50547 -491.50547 0.0018498117 0.0029383578 0.00041968409 0.0021913931 -491.50547 0 12400 -491.50547 -491.50547 4.211233e-07 -1.3110007e-05 1.9329013e-05 -4.9556359e-06 -491.50547 0 12500 -491.50547 -491.50547 2.8690802e-09 -1.3749847e-08 -1.1025536e-08 3.3382623e-08 -491.50547 0 12531 -491.50547 -491.50547 2.9810352e-08 1.0121356e-07 -1.2307278e-07 1.1129028e-07 -491.50547 0 Loop time of 3.01997 on 1 procs for 230 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505466902 -491.505466902 -491.505466902 Force two-norm initial, final = 2.04557e-05 1.54234e-10 Force max component initial, final = 7.19997e-06 9.74256e-11 Final line search alpha, max atom move = 1 9.74256e-11 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8874 | 2.8874 | 2.8874 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023831 | 0.023831 | 0.023831 | 0.0 | 0.79 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.02 Other | | 0.1081 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12531 -491.50547 -491.50547 0.0017746229 0.0033026146 0.00016871105 0.001852543 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 12531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12531 -491.50547 -491.50547 0.0017746229 0.0033026146 0.00016871105 0.001852543 -491.50547 0 12600 -491.50547 -491.50547 -2.6046868e-06 -4.0716084e-06 -1.0538003e-05 6.7955505e-06 -491.50547 0 12700 -491.50547 -491.50547 4.6820388e-09 -3.3231217e-07 1.8555361e-07 1.6080468e-07 -491.50547 0 12709 -491.50547 -491.50547 6.0852147e-08 7.8107398e-08 -5.5758762e-08 1.602078e-07 -491.50547 0 Loop time of 2.31996 on 1 procs for 178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505466879 -491.505466879 -491.505466879 Force two-norm initial, final = 2.0468e-05 1.49144e-10 Force max component initial, final = 7.23238e-06 1.26822e-10 Final line search alpha, max atom move = 1 1.26822e-10 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.154 | 2.154 | 2.154 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018572 | 0.018572 | 0.018572 | 0.0 | 0.80 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.012632 | 0.012632 | 0.012632 | 0.0 | 0.54 Other | | 0.1347 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12709 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12709 -491.50547 -491.50547 0.0016994571 0.0036667641 -8.2057545e-05 0.0015136649 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 12709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12709 -491.50547 -491.50547 0.0016994571 0.0036667641 -8.2057545e-05 0.0015136649 -491.50547 0 12800 -491.50547 -491.50547 2.5766917e-06 5.9943075e-08 9.7155535e-07 6.6985767e-06 -491.50547 0 12900 -491.50547 -491.50547 -1.9204045e-08 -3.3964981e-09 1.5187715e-07 -2.0609279e-07 -491.50547 0 12980 -491.50547 -491.50547 -1.1796558e-10 -3.3817309e-10 5.0385851e-09 -5.0543088e-09 -491.50547 0 Loop time of 3.50853 on 1 procs for 271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505466892 -491.505466892 -491.505466892 Force two-norm initial, final = 2.04902e-05 8.80176e-12 Force max component initial, final = 7.2648e-06 4.00104e-12 Final line search alpha, max atom move = 1 4.00104e-12 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.279 | 3.279 | 3.279 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036302 | 0.036302 | 0.036302 | 0.0 | 1.03 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.02 Other | | 0.1925 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12980 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12980 -491.50547 -491.50547 -0.00084028186 -0.0018789505 7.2424899e-05 -0.00071432 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 12980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12980 -491.50547 -491.50547 -0.00084028186 -0.0018789505 7.2424899e-05 -0.00071432 -491.50547 0 13000 -491.50547 -491.50547 -8.2676279e-05 -0.00029557111 0.00012321256 -7.5670286e-05 -491.50547 0 13100 -491.50547 -491.50547 6.5465e-08 -7.6429719e-09 6.496798e-08 1.3906999e-07 -491.50547 0 13153 -491.50547 -491.50547 2.6026126e-08 1.9355919e-08 1.4575871e-08 4.4146588e-08 -491.50547 0 Loop time of 2.25706 on 1 procs for 173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505466881 -491.505466881 -491.505466881 Force two-norm initial, final = 1.02486e-05 4.17315e-11 Force max component initial, final = 3.63646e-06 3.49468e-11 Final line search alpha, max atom move = 1 3.49468e-11 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1252 | 2.1252 | 2.1252 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030439 | 0.030439 | 0.030439 | 0.0 | 1.35 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.012624 | 0.012624 | 0.012624 | 0.0 | 0.56 Other | | 0.08872 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13153 -491.50547 -491.50547 -0.00085905515 -0.0017878876 9.7241058e-06 -0.00079900192 -491.50547 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: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 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 : 13153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13153 -491.50547 -491.50547 -0.00085905515 -0.0017878876 9.7241058e-06 -0.00079900192 -491.50547 0 13200 -491.50547 -491.50547 0.0012097362 0.0010630939 0.0013250183 0.0012410963 -491.50547 0 13300 -491.50547 -491.50547 1.238945e-07 1.3273699e-07 1.5267013e-07 8.6276368e-08 -491.50547 0 13400 -491.50547 -491.50547 1.0044968e-08 1.6467769e-09 2.033316e-08 8.1549665e-09 -491.50547 0 13500 -491.50547 -491.50547 1.4917023e-09 1.7693066e-09 2.8305322e-09 -1.2473188e-10 -491.50547 0 13597 -491.50547 -491.50547 4.1886252e-10 -6.115206e-09 -2.6375908e-09 1.0009384e-08 -491.50547 0 Loop time of 5.76349 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.505466879 -491.505466879 -491.505466879 Force two-norm initial, final = 1.02418e-05 1.00653e-11 Force max component initial, final = 3.62835e-06 7.92352e-12 Final line search alpha, max atom move = 1 7.92352e-12 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4156 | 5.4156 | 5.4156 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 1.79 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.02 Other | | 0.2437 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9248 ave 9248 max 9248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:05 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 Created orthogonal box = (0 0 0) to (4.31434 2.49088 117.96) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75245 4.98177 6.1014 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 1 1 21 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -489.93095 -489.93095 3945.5696 -3746.6301 -3746.6301 19329.969 -489.93095 0 100 -490.73837 -490.73837 -404.96211 -515.5873 -254.45104 -444.84799 -490.73837 0 200 -490.74742 -490.74742 -292.96919 -561.12964 -322.71673 4.9388078 -490.74742 0 300 -491.53945 -491.53945 -154.21258 151.91706 -925.87861 311.3238 -491.53945 0 400 -491.70627 -491.70627 1600.1698 2212.9666 958.99512 1628.5476 -491.70627 0 500 -491.80372 -491.80372 106.48897 139.89807 -496.01719 675.58603 -491.80372 0 600 -491.83196 -491.83196 -1211.4056 -2353.04 -880.54625 -400.6304 -491.83196 0 700 -491.85266 -491.85266 -146.05765 -336.00812 64.170954 -166.33578 -491.85266 0 800 -491.86661 -491.86661 -41.24924 -28.612171 37.876575 -133.01212 -491.86661 0 900 -491.87172 -491.87172 303.41772 129.33317 -385.50678 1166.4268 -491.87172 0 1000 -491.87716 -491.87716 34.416032 63.948329 -8.2581848 47.557952 -491.87716 0 1100 -491.87863 -491.87863 -43.538584 -4.3186357 -153.63038 27.333267 -491.87863 0 1200 -491.88061 -491.88061 -75.592215 -209.16211 53.983348 -71.59788 -491.88061 0 1300 -491.88095 -491.88095 12.479557 6.2553171 7.2519635 23.93139 -491.88095 0 1400 -491.88119 -491.88119 4.9470058 19.862463 15.230976 -20.252422 -491.88119 0 1500 -491.88122 -491.88122 -1.0503782 -4.1764528 -1.1580111 2.1833293 -491.88122 0 1600 -491.88122 -491.88122 -0.040016846 0.82815624 -0.6502203 -0.29798647 -491.88122 0 1700 -491.88122 -491.88122 -0.19314437 0.095062563 -0.2543793 -0.42011638 -491.88122 0 1800 -491.88122 -491.88122 0.044706894 0.10638998 -0.011944041 0.039674745 -491.88122 0 1900 -491.88122 -491.88122 0.014839708 -0.10883335 -0.039908592 0.19326107 -491.88122 0 2000 -491.88122 -491.88122 0.0050150457 -0.011288187 0.015397989 0.010935336 -491.88122 0 2100 -491.88122 -491.88122 0.0024029717 0.0026210375 0.0019190295 0.002668848 -491.88122 0 2200 -491.88122 -491.88122 3.6247954e-05 -4.2715173e-05 0.00012169889 2.9760151e-05 -491.88122 0 2300 -491.88122 -491.88122 1.4186939e-08 -1.6541013e-08 -2.0634047e-08 7.9735877e-08 -491.88122 0 2400 -491.88122 -491.88122 3.5001607e-08 -4.8397214e-08 7.0471605e-08 8.2930429e-08 -491.88122 0 2437 -491.88122 -491.88122 -9.6980538e-08 -1.3541241e-07 -1.206457e-07 -3.4883496e-08 -491.88122 0 Loop time of 35.2885 on 1 procs for 2437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.930950775 -491.881220002 -491.881220002 Force two-norm initial, final = 17.5514 1.82026e-10 Force max component initial, final = 15.2941 1.07475e-10 Final line search alpha, max atom move = 1 1.07475e-10 Iterations, force evaluations = 2437 4872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.056 | 29.056 | 29.056 | 0.0 | 82.34 Neigh | 3.8927 | 3.8927 | 3.8927 | 0.0 | 11.03 Comm | 0.72909 | 0.72909 | 0.72909 | 0.0 | 2.07 Output | 0.013727 | 0.013727 | 0.013727 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.597 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71390 ave 71390 max 71390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71390 Ave neighs/atom = 615.431 Neighbor list builds = 872 Dangerous builds = 489 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 : 2437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2437 -489.90073 -489.90073 3966.2436 4429.2439 -11830.82 19300.307 -489.90073 0 2500 -491.36735 -491.36735 -11.475696 -826.76695 -395.50513 1187.845 -491.36735 0 2600 -491.82655 -491.82655 260.60027 -105.95505 399.50282 488.25305 -491.82655 0 2700 -491.85543 -491.85543 47.63263 44.707211 26.021614 72.169066 -491.85543 0 2800 -491.85931 -491.85931 -70.435792 -111.73357 11.504884 -111.07869 -491.85931 0 2900 -491.86144 -491.86144 -91.861225 -95.59143 -147.23013 -32.762116 -491.86144 0 3000 -491.86198 -491.86198 -103.44033 -132.72163 -131.7936 -45.805752 -491.86198 0 3100 -491.86227 -491.86227 -51.219521 -59.597626 -42.701423 -51.359515 -491.86227 0 3200 -491.8626 -491.8626 -29.879133 -124.85403 -40.199103 75.415737 -491.8626 0 3300 -491.86273 -491.86273 -26.056309 -35.781866 -9.2746972 -33.112365 -491.86273 0 3400 -491.86274 -491.86274 5.115143 -1.2130939 7.7910535 8.7674694 -491.86274 0 3500 -491.86275 -491.86275 0.9477644 18.956813 5.9133888 -22.026908 -491.86275 0 3600 -491.86276 -491.86276 4.7478419 10.956756 -1.1002114 4.3869814 -491.86276 0 3700 -491.86277 -491.86277 -0.68269864 2.7295122 -0.28643079 -4.4911773 -491.86277 0 3800 -491.86277 -491.86277 -0.14654895 0.28710529 -0.3162132 -0.41053895 -491.86277 0 3900 -491.86277 -491.86277 -1.7370508 -2.5728489 -2.8017291 0.16342557 -491.86277 0 4000 -491.86278 -491.86278 -1.4332018 -0.93574136 -4.2661699 0.90230576 -491.86278 0 4100 -491.86278 -491.86278 1.0227861 1.6436193 -0.17877516 1.6035143 -491.86278 0 4200 -491.86278 -491.86278 -0.021698276 -1.1210857 0.36021764 0.69577323 -491.86278 0 4300 -491.86278 -491.86278 0.1284925 -0.044118685 0.16161275 0.26798342 -491.86278 0 4400 -491.86278 -491.86278 0.78428066 1.14485 1.4813558 -0.27336377 -491.86278 0 4500 -491.86278 -491.86278 -0.035238161 -0.11668651 -0.1482061 0.15917813 -491.86278 0 4600 -491.86278 -491.86278 0.015308666 0.035958746 0.067744391 -0.05777714 -491.86278 0 4700 -491.86278 -491.86278 -0.00077221489 0.00056835538 0.0066679528 -0.0095529529 -491.86278 0 4800 -491.86278 -491.86278 0.0026910019 0.00011791565 -0.00058844656 0.0085435366 -491.86278 0 4900 -491.86278 -491.86278 0.00011342639 0.00030479402 0.00014656108 -0.00011107595 -491.86278 0 5000 -491.86278 -491.86278 -0.00020454454 -0.00063721807 -0.0008323535 0.00085593795 -491.86278 0 5100 -491.86278 -491.86278 -2.2415824e-07 2.3952708e-06 -2.5157344e-06 -5.5201114e-07 -491.86278 0 5200 -491.86278 -491.86278 1.0561029e-06 1.14462e-06 1.0557759e-06 9.6791276e-07 -491.86278 0 5300 -491.86278 -491.86278 -8.074206e-08 -1.1908274e-07 -3.7538729e-08 -8.5604716e-08 -491.86278 0 5400 -491.86278 -491.86278 -1.2981869e-07 -1.2173626e-07 -3.359217e-07 6.8201892e-08 -491.86278 0 5500 -491.86278 -491.86278 -3.2890717e-08 -4.5026771e-08 -1.2097584e-08 -4.1547796e-08 -491.86278 0 5600 -491.86278 -491.86278 -5.4110026e-09 7.5945915e-09 -5.817238e-09 -1.8010361e-08 -491.86278 0 Loop time of 43.5276 on 1 procs for 3163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.900725663 -491.862778378 -491.862778378 Force two-norm initial, final = 19.6801 2.9001e-11 Force max component initial, final = 15.2712 1.42496e-11 Final line search alpha, max atom move = 1 1.42496e-11 Iterations, force evaluations = 3163 6325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.827 | 37.827 | 37.827 | 0.0 | 86.90 Neigh | 2.7485 | 2.7485 | 2.7485 | 0.0 | 6.31 Comm | 1.0681 | 1.0681 | 1.0681 | 0.0 | 2.45 Output | 0.0018106 | 0.0018106 | 0.0018106 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.882 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 590 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5600 -491.86121 -491.86121 39.785419 40.764972 27.751766 50.83952 -491.86121 0 5700 -491.86122 -491.86122 -0.23923242 -0.4554013 -0.35799392 0.095697971 -491.86122 0 5800 -491.86122 -491.86122 -0.25545033 -0.21819437 -0.23734094 -0.31081567 -491.86122 0 5900 -491.86122 -491.86122 -0.01522095 0.026431239 0.01802779 -0.09012188 -491.86122 0 6000 -491.86122 -491.86122 -0.0016668844 -0.0023095337 -0.0009394297 -0.0017516897 -491.86122 0 6100 -491.86122 -491.86122 -6.0706762e-05 -6.021803e-05 -6.8162478e-05 -5.3739779e-05 -491.86122 0 6200 -491.86122 -491.86122 1.1970369e-08 4.2709377e-08 -7.797414e-08 7.1175871e-08 -491.86122 0 6300 -491.86122 -491.86122 3.9302885e-09 -7.0780298e-09 1.2998721e-08 5.8701737e-09 -491.86122 0 6374 -491.86122 -491.86122 6.4828032e-10 -6.3333775e-10 -1.4287231e-10 2.721051e-09 -491.86122 0 Loop time of 10.0176 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.86121378 -491.86121606 -491.86121606 Force two-norm initial, final = 0.0561908 4.41395e-12 Force max component initial, final = 0.0402274 2.15309e-12 Final line search alpha, max atom move = 1 2.15309e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3745 | 9.3745 | 9.3745 | 0.0 | 93.58 Neigh | 0.0039568 | 0.0039568 | 0.0039568 | 0.0 | 0.04 Comm | 0.17123 | 0.17123 | 0.17123 | 0.0 | 1.71 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.013864 | 0.013864 | 0.013864 | 0.0 | 0.14 Other | | 0.4536 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 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 : 6374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6374 -491.46976 -491.46976 831.04367 -5900.9617 4713.779 3680.3136 -491.46976 0 6400 -491.50292 -491.50292 -83.463473 3.2621093 -319.16033 65.507804 -491.50292 0 6500 -491.50496 -491.50496 4.3834599 7.3533199 0.57198491 5.225075 -491.50496 0 6600 -491.50497 -491.50497 -0.33376661 0.21518112 1.7189503 -2.9354313 -491.50497 0 6700 -491.50497 -491.50497 -0.73162162 -0.51513356 -1.1596848 -0.5200465 -491.50497 0 6800 -491.50497 -491.50497 -0.00043156277 -0.00034866266 -0.0005457135 -0.00040031216 -491.50497 0 6878 -491.50497 -491.50497 -1.0168972e-05 -1.2800755e-05 -1.3090733e-05 -4.6154297e-06 -491.50497 0 Loop time of 6.93433 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.469758644 -491.504972529 -491.504972529 Force two-norm initial, final = 6.72407 1.50371e-08 Force max component initial, final = 4.66931 1.03453e-08 Final line search alpha, max atom move = 1 1.03453e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0829 | 6.0829 | 6.0829 | 0.0 | 87.72 Neigh | 0.356 | 0.356 | 0.356 | 0.0 | 5.13 Comm | 0.16677 | 0.16677 | 0.16677 | 0.0 | 2.41 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.01 Other | | 0.3273 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6878 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6878 -491.50476 -491.50476 0.45006154 -2.1585704 1.4936309 2.0151241 -491.50476 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 6878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6878 -491.50476 -491.50476 0.45006154 -2.1585704 1.4936309 2.0151241 -491.50476 0 6900 -491.50476 -491.50476 0.049799464 0.10525897 -0.015703979 0.059843404 -491.50476 0 7000 -491.50476 -491.50476 -0.050264706 -0.1801756 0.035391539 -0.006010054 -491.50476 0 7100 -491.50476 -491.50476 0.002874948 -0.0016186843 -0.019253951 0.029497479 -491.50476 0 7200 -491.50476 -491.50476 0.00018442853 0.00063999313 -0.00049681046 0.00041010293 -491.50476 0 7300 -491.50476 -491.50476 6.60966e-09 1.8727275e-08 1.211708e-08 -1.1015375e-08 -491.50476 0 7375 -491.50476 -491.50476 2.4367569e-09 -2.9738883e-09 9.8240149e-09 4.6014419e-10 -491.50476 0 Loop time of 6.39712 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504761727 -491.504761787 -491.504761787 Force two-norm initial, final = 0.00297306 1.03421e-11 Force max component initial, final = 0.00170876 7.77684e-12 Final line search alpha, max atom move = 1 7.77684e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9575 | 5.9575 | 5.9575 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12992 | 0.12992 | 0.12992 | 0.0 | 2.03 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.02 Other | | 0.3084 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7375 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7375 -491.5047 -491.5047 0.14214808 -0.66705596 0.46621773 0.62728247 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 7375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7375 -491.5047 -491.5047 0.14214808 -0.66705596 0.46621773 0.62728247 -491.5047 0 7400 -491.5047 -491.5047 0.0069103307 0.021237419 -0.0074313729 0.0069249459 -491.5047 0 7500 -491.5047 -491.5047 -0.00014432606 -0.00074843638 0.00014449138 0.00017096683 -491.5047 0 7600 -491.5047 -491.5047 -9.7443478e-06 -0.00010910061 5.3443531e-05 2.6424037e-05 -491.5047 0 7622 -491.5047 -491.5047 -6.7683642e-06 -7.9451878e-05 9.2368094e-05 -3.3221309e-05 -491.5047 0 Loop time of 3.19943 on 1 procs for 247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504695742 -491.504695793 -491.504695793 Force two-norm initial, final = 0.00153982 1.01854e-07 Force max component initial, final = 0.000528052 7.312e-08 Final line search alpha, max atom move = 1 7.312e-08 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9414 | 2.9414 | 2.9414 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066858 | 0.066858 | 0.066858 | 0.0 | 2.09 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.02 Other | | 0.1905 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7622 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7622 -491.50477 -491.50477 -0.16585088 0.8244678 -0.561112 -0.76090845 -491.50477 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 7622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7622 -491.50477 -491.50477 -0.16585088 0.8244678 -0.561112 -0.76090845 -491.50477 0 7700 -491.50477 -491.50477 0.13100698 0.086950968 0.14593787 0.1601321 -491.50477 0 7800 -491.50477 -491.50477 -0.03030007 -0.095730089 -0.13498489 0.13981477 -491.50477 0 7900 -491.50477 -491.50477 0.00012132315 0.0061623739 0.0072834034 -0.013081808 -491.50477 0 7972 -491.50477 -491.50477 0.00013691072 0.0016805607 0.00039208063 -0.0016619091 -491.50477 0 Loop time of 4.52355 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504774535 -491.504774587 -491.504774587 Force two-norm initial, final = 0.00164573 3.74407e-06 Force max component initial, final = 0.000652662 1.33036e-06 Final line search alpha, max atom move = 1 1.33036e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2179 | 4.2179 | 4.2179 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065379 | 0.065379 | 0.065379 | 0.0 | 1.45 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.02 Other | | 0.2394 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7972 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7972 -491.50472 -491.50472 0.12162691 -0.59740267 0.40968978 0.55259361 -491.50472 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 7972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7972 -491.50472 -491.50472 0.12162691 -0.59740267 0.40968978 0.55259361 -491.50472 0 8000 -491.50472 -491.50472 -0.070481868 -0.13917729 -0.1915082 0.11923989 -491.50472 0 8100 -491.50472 -491.50472 0.010145148 0.0078226734 0.0050037436 0.017609026 -491.50472 0 8200 -491.50472 -491.50472 -3.3256978e-05 -3.08781e-05 -6.6493867e-05 -2.3989676e-06 -491.50472 0 8300 -491.50472 -491.50472 3.2657387e-06 4.3193116e-05 -2.4140761e-05 -9.2551386e-06 -491.50472 0 8400 -491.50472 -491.50472 -2.4052258e-08 3.2303173e-09 -4.7013417e-08 -2.8373674e-08 -491.50472 0 8474 -491.50472 -491.50472 -1.4101819e-08 1.5840713e-08 1.0082444e-08 -6.8228612e-08 -491.50472 0 Loop time of 6.47122 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 = -491.504717079 -491.504717092 -491.504717092 Force two-norm initial, final = 0.000980764 5.63507e-11 Force max component initial, final = 0.000472913 5.40108e-11 Final line search alpha, max atom move = 1 5.40108e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0873 | 6.0873 | 6.0873 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 1.76 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.02 Other | | 0.2687 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8474 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8474 -491.5047 -491.5047 0.04449464 -0.2261843 0.15243988 0.20722834 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8474 -491.5047 -491.5047 0.04449464 -0.2261843 0.15243988 0.20722834 -491.5047 0 8500 -491.5047 -491.5047 -0.00864258 -0.058436069 0.012940079 0.01956825 -491.5047 0 8600 -491.5047 -491.5047 -6.6559753e-05 0.00040517403 -0.00065961734 5.476405e-05 -491.5047 0 8700 -491.5047 -491.5047 -1.9384161e-07 -1.8781431e-07 -2.0122633e-07 -1.9248419e-07 -491.5047 0 8800 -491.5047 -491.5047 2.8000734e-09 1.2775306e-08 1.5944157e-08 -2.0319242e-08 -491.5047 0 8821 -491.5047 -491.5047 1.6945951e-07 2.9609068e-08 2.3376359e-07 2.4500586e-07 -491.5047 0 Loop time of 4.49755 on 1 procs for 347 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.50469578 -491.504695793 -491.504695793 Force two-norm initial, final = 0.000704833 2.72849e-10 Force max component initial, final = 0.00025131 1.93951e-10 Final line search alpha, max atom move = 1 1.93951e-10 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2285 | 4.2285 | 4.2285 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065497 | 0.065497 | 0.065497 | 0.0 | 1.46 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.012968 | 0.012968 | 0.012968 | 0.0 | 0.29 Other | | 0.1903 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8821 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8821 -491.50471 -491.50471 -0.032506494 0.14672416 -0.10441831 -0.13982534 -491.50471 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 8821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8821 -491.50471 -491.50471 -0.032506494 0.14672416 -0.10441831 -0.13982534 -491.50471 0 8900 -491.50471 -491.50471 -0.00011758559 -0.0016458253 -0.0019010438 0.0031941124 -491.50471 0 9000 -491.50471 -491.50471 -6.8590934e-05 0.0007126029 -0.00025109027 -0.00066728543 -491.50471 0 9027 -491.50471 -491.50471 -2.6830155e-05 -2.2844545e-05 -2.6683677e-05 -3.0962242e-05 -491.50471 0 Loop time of 2.65494 on 1 procs for 206 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 = -491.504710679 -491.504710692 -491.504710692 Force two-norm initial, final = 0.000673917 5.61955e-08 Force max component initial, final = 0.000244856 2.45102e-08 Final line search alpha, max atom move = 1 2.45102e-08 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4574 | 2.4574 | 2.4574 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062623 | 0.062623 | 0.062623 | 0.0 | 2.36 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.02 Other | | 0.1344 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9027 -491.5047 -491.5047 0.02586878 -0.12008643 0.084355049 0.11333772 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 9027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9027 -491.5047 -491.5047 0.02586878 -0.12008643 0.084355049 0.11333772 -491.5047 0 9100 -491.5047 -491.5047 -0.00020854671 -0.0014822198 0.00093683862 -8.0258959e-05 -491.5047 0 9200 -491.5047 -491.5047 -7.1034734e-05 -0.00015190146 1.5604468e-05 -7.6807213e-05 -491.5047 0 9265 -491.5047 -491.5047 2.4670192e-08 -1.0740338e-07 1.6686695e-08 1.6472726e-07 -491.5047 0 Loop time of 3.07348 on 1 procs for 238 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504698714 -491.504698718 -491.504698718 Force two-norm initial, final = 0.000357109 8.61199e-10 Force max component initial, final = 0.000126586 2.08906e-10 Final line search alpha, max atom move = 1 2.08906e-10 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8483 | 2.8483 | 2.8483 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085979 | 0.085979 | 0.085979 | 0.0 | 2.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.02 Other | | 0.1386 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9265 -491.5047 -491.5047 0.0066453156 -0.026836547 0.020167071 0.026605423 -491.5047 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 9265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9265 -491.5047 -491.5047 0.0066453156 -0.026836547 0.020167071 0.026605423 -491.5047 0 9300 -491.5047 -491.5047 0.0078550201 0.014000836 0.014714478 -0.0051502533 -491.5047 0 9400 -491.5047 -491.5047 -0.0011570854 -0.00070527174 -0.0021177659 -0.00064821855 -491.5047 0 9500 -491.5047 -491.5047 7.5091531e-06 8.064568e-06 1.2064544e-05 2.3983476e-06 -491.5047 0 9600 -491.5047 -491.5047 6.6241895e-09 3.3232177e-08 8.0330418e-08 -9.3690027e-08 -491.5047 0 9680 -491.5047 -491.5047 6.033351e-09 1.5002757e-08 -1.6150186e-09 4.7123144e-09 -491.5047 0 Loop time of 5.32542 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.50469579 -491.504695793 -491.504695793 Force two-norm initial, final = 0.000325949 1.34001e-11 Force max component initial, final = 0.000118289 1.18764e-11 Final line search alpha, max atom move = 1 1.18764e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9836 | 4.9836 | 4.9836 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080154 | 0.080154 | 0.080154 | 0.0 | 1.51 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.02 Other | | 0.2606 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9680 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9680 -491.5047 -491.5047 -0.01260518 0.0663909 -0.044047539 -0.060158901 -491.5047 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 9680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9680 -491.5047 -491.5047 -0.01260518 0.0663909 -0.044047539 -0.060158901 -491.5047 0 9700 -491.5047 -491.5047 0.05669969 0.064114197 0.0035938219 0.10239105 -491.5047 0 9800 -491.5047 -491.5047 -0.00066759427 -0.0015415275 -0.00082466573 0.00036341039 -491.5047 0 9900 -491.5047 -491.5047 6.5952862e-06 6.8160881e-06 9.7270266e-06 3.242744e-06 -491.5047 0 10000 -491.5047 -491.5047 -5.2950282e-08 1.9368658e-08 -9.0352784e-08 -8.7866719e-08 -491.5047 0 10080 -491.5047 -491.5047 -3.2711227e-08 -1.0256939e-07 -4.5558137e-09 8.99152e-09 -491.5047 0 Loop time of 5.13557 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504701915 -491.504701918 -491.504701918 Force two-norm initial, final = 0.000333982 8.33635e-11 Force max component initial, final = 0.000121498 8.11956e-11 Final line search alpha, max atom move = 1 8.11956e-11 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7512 | 4.7512 | 4.7512 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061765 | 0.061765 | 0.061765 | 0.0 | 1.20 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.3215 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10080 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10080 -491.5047 -491.5047 0.0087131333 -0.04487091 0.030066854 0.040943456 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 10080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10080 -491.5047 -491.5047 0.0087131333 -0.04487091 0.030066854 0.040943456 -491.5047 0 10100 -491.5047 -491.5047 -0.0029130273 0.057247649 -0.051693333 -0.014293399 -491.5047 0 10200 -491.5047 -491.5047 -2.4741929e-06 0.00011044259 0.00017329907 -0.00029116424 -491.5047 0 10300 -491.5047 -491.5047 7.3353522e-07 6.4565072e-07 9.9075682e-07 5.6419813e-07 -491.5047 0 10386 -491.5047 -491.5047 5.7225113e-09 -7.6218308e-09 2.9258277e-09 2.1863537e-08 -491.5047 0 Loop time of 3.93433 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504697723 -491.504697724 -491.504697724 Force two-norm initial, final = 0.000171054 2.74404e-11 Force max component initial, final = 6.17885e-05 1.73075e-11 Final line search alpha, max atom move = 1 1.73075e-11 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6018 | 3.6018 | 3.6018 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076537 | 0.076537 | 0.076537 | 0.0 | 1.95 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.02 Other | | 0.2552 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10386 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10386 -491.5047 -491.5047 0.003900573 -0.021564004 0.014013201 0.019252522 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 10386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10386 -491.5047 -491.5047 0.003900573 -0.021564004 0.014013201 0.019252522 -491.5047 0 10400 -491.5047 -491.5047 -0.0091502116 -0.011190883 -0.014977341 -0.0012824108 -491.5047 0 10500 -491.5047 -491.5047 1.7708637e-05 -8.1722048e-05 5.2700468e-05 8.2147491e-05 -491.5047 0 10600 -491.5047 -491.5047 -2.3030606e-08 -1.2028149e-09 -2.9160012e-07 2.2371111e-07 -491.5047 0 10629 -491.5047 -491.5047 -3.5820822e-08 3.8735482e-08 -1.0891189e-07 -3.728606e-08 -491.5047 0 Loop time of 3.12667 on 1 procs for 243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504695792 -491.504695793 -491.504695793 Force two-norm initial, final = 0.000164113 1.00682e-10 Force max component initial, final = 5.97143e-05 8.62164e-11 Final line search alpha, max atom move = 1 8.62164e-11 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9279 | 2.9279 | 2.9279 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074383 | 0.074383 | 0.074383 | 0.0 | 2.38 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.02 Other | | 0.1237 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10629 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10629 -491.5047 -491.5047 -0.00091210373 0.0017429207 -0.0020405813 -0.0024386506 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 10629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10629 -491.5047 -491.5047 -0.00091210373 0.0017429207 -0.0020405813 -0.0024386506 -491.5047 0 10700 -491.5047 -491.5047 -0.00055178572 -0.00060755572 -0.00054189887 -0.00050590257 -491.5047 0 10758 -491.5047 -491.5047 5.0448114e-05 4.4121609e-05 2.0791278e-05 8.6431456e-05 -491.5047 0 Loop time of 1.66668 on 1 procs for 129 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504696123 -491.504696124 -491.504696124 Force two-norm initial, final = 0.000162076 8.21137e-08 Force max component initial, final = 5.81053e-05 6.84205e-08 Final line search alpha, max atom move = 1 6.84205e-08 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5235 | 1.5235 | 1.5235 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0584 | 0.0584 | 0.0584 | 0.0 | 3.50 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Other | | 0.0845 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10758 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10758 -491.5047 -491.5047 0.0011091275 -0.0037461552 0.0030517912 0.0040217466 -491.5047 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 10758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10758 -491.5047 -491.5047 0.0011091275 -0.0037461552 0.0030517912 0.0040217466 -491.5047 0 10800 -491.5047 -491.5047 -0.0029714758 -0.0030891667 -0.0029930097 -0.002832251 -491.5047 0 10900 -491.5047 -491.5047 -1.0377032e-06 -9.4104217e-07 -8.762806e-07 -1.2957868e-06 -491.5047 0 10942 -491.5047 -491.5047 4.2444261e-08 -8.628455e-08 -7.5471875e-08 2.8908921e-07 -491.5047 0 Loop time of 2.37496 on 1 procs for 184 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 = -491.504695676 -491.504695676 -491.504695676 Force two-norm initial, final = 8.1185e-05 2.47229e-10 Force max component initial, final = 2.93132e-05 2.28848e-10 Final line search alpha, max atom move = 1 2.28848e-10 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.21 | 2.21 | 2.21 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056317 | 0.056317 | 0.056317 | 0.0 | 2.37 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.02 Other | | 0.1082 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10942 -491.5047 -491.5047 -0.00014443809 0.0020363574 -0.00098249321 -0.0014871785 -491.5047 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10942 -491.5047 -491.5047 -0.00014443809 0.0020363574 -0.00098249321 -0.0014871785 -491.5047 0 11000 -491.5047 -491.5047 -4.0815476e-05 -9.4637498e-05 -8.4029092e-05 5.6220161e-05 -491.5047 0 11032 -491.5047 -491.5047 -8.1729971e-06 -3.4639092e-05 -2.9871376e-05 3.9991477e-05 -491.5047 0 Loop time of 1.16423 on 1 procs for 90 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504695793 -491.504695793 -491.504695793 Force two-norm initial, final = 8.10538e-05 1.37313e-07 Force max component initial, final = 2.90787e-05 3.16579e-08 Final line search alpha, max atom move = 1 3.16579e-08 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.064 | 1.064 | 1.064 | 0.0 | 91.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034133 | 0.034133 | 0.034133 | 0.0 | 2.93 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Other | | 0.06586 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11032 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11032 -491.5047 -491.5047 0.00021472916 -0.0017825716 0.00096403006 0.001462729 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 11032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11032 -491.5047 -491.5047 0.00021472916 -0.0017825716 0.00096403006 0.001462729 -491.5047 0 11100 -491.5047 -491.5047 1.6244927e-05 -6.3015601e-05 -4.3806373e-05 0.00015555676 -491.5047 0 11200 -491.5047 -491.5047 9.7622392e-08 1.0930638e-07 4.7839978e-08 1.3572082e-07 -491.5047 0 11300 -491.5047 -491.5047 -2.9004071e-08 -4.0574305e-08 9.3239686e-09 -5.5761877e-08 -491.5047 0 11337 -491.5047 -491.5047 2.1252095e-10 2.3741242e-09 1.5949073e-09 -3.3314687e-09 -491.5047 0 Loop time of 3.92699 on 1 procs for 305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504695664 -491.504695664 -491.504695664 Force two-norm initial, final = 4.05336e-05 4.71261e-12 Force max component initial, final = 1.45861e-05 2.63724e-12 Final line search alpha, max atom move = 1 2.63724e-12 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6512 | 3.6512 | 3.6512 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097322 | 0.097322 | 0.097322 | 0.0 | 2.48 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.02 Other | | 0.1777 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11337 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11337 -491.5047 -491.5047 -7.788827e-05 -0.00029124842 -9.4530859e-06 6.7036695e-05 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 11337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11337 -491.5047 -491.5047 -7.788827e-05 -0.00029124842 -9.4530859e-06 6.7036695e-05 -491.5047 0 11400 -491.5047 -491.5047 -3.2703649e-06 -5.4780516e-05 0.00016674954 -0.00012178011 -491.5047 0 11404 -491.5047 -491.5047 -4.7164054e-06 -0.00026022288 -0.00011011867 0.00035619234 -491.5047 0 Loop time of 0.862674 on 1 procs for 67 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 = -491.504695676 -491.504695676 -491.504695676 Force two-norm initial, final = 4.0513e-05 3.61782e-07 Force max component initial, final = 1.44746e-05 2.81968e-07 Final line search alpha, max atom move = 1 2.81968e-07 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82072 | 0.82072 | 0.82072 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015151 | 0.015151 | 0.015151 | 0.0 | 1.76 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Other | | 0.02661 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11404 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11404 -491.5047 -491.5047 7.1893141e-05 -0.00029702477 2.0281555e-05 0.00049242264 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 11404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11404 -491.5047 -491.5047 7.1893141e-05 -0.00029702477 2.0281555e-05 0.00049242264 -491.5047 0 11442 -491.5047 -491.5047 0.00016902456 0.0006316353 -0.00017818131 5.36197e-05 -491.5047 0 Loop time of 0.494068 on 1 procs for 38 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 = -491.504695652 -491.504695652 -491.504695652 Force two-norm initial, final = 2.02725e-05 7.08597e-07 Force max component initial, final = 7.25127e-06 5.00013e-07 Final line search alpha, max atom move = 0.5 2.50006e-07 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46313 | 0.46313 | 0.46313 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 4.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Other | | 0.0105 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11442 -491.5047 -491.5047 0.00017043865 0.00095899273 -0.00029861176 -0.00014906501 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 11442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11442 -491.5047 -491.5047 0.00017043865 0.00095899273 -0.00029861176 -0.00014906501 -491.5047 0 11500 -491.5047 -491.5047 2.0766799e-05 0.00023509944 2.8222831e-05 -0.00020102188 -491.5047 0 11600 -491.5047 -491.5047 -2.7040599e-08 -2.8314547e-08 -1.2146981e-08 -4.066027e-08 -491.5047 0 11700 -491.5047 -491.5047 5.5779418e-09 5.9766373e-09 1.327036e-08 -2.5131721e-09 -491.5047 0 11722 -491.5047 -491.5047 1.6549859e-09 5.7560864e-09 2.2152528e-08 -2.2943657e-08 -491.5047 0 Loop time of 3.60654 on 1 procs for 280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504695664 -491.504695664 -491.504695664 Force two-norm initial, final = 2.02738e-05 2.92116e-11 Force max component initial, final = 7.25345e-06 1.81626e-11 Final line search alpha, max atom move = 1 1.81626e-11 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3527 | 3.3527 | 3.3527 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070076 | 0.070076 | 0.070076 | 0.0 | 1.94 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0087123 | 0.0087123 | 0.0087123 | 0.0 | 0.24 Other | | 0.1748 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11722 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11722 -491.5047 -491.5047 8.7117886e-06 -0.00020928537 9.1659695e-05 0.00014376105 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 11722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11722 -491.5047 -491.5047 8.7117886e-06 -0.00020928537 9.1659695e-05 0.00014376105 -491.5047 0 11800 -491.5047 -491.5047 1.2267229e-07 -4.9789318e-06 7.2803716e-06 -1.9334229e-06 -491.5047 0 11871 -491.5047 -491.5047 8.4412186e-09 6.4038479e-10 1.5966109e-08 8.7171616e-09 -491.5047 0 Loop time of 1.91457 on 1 procs for 149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504695653 -491.504695653 -491.504695653 Force two-norm initial, final = 1.01304e-05 2.43679e-11 Force max component initial, final = 3.63081e-06 1.2639e-11 Final line search alpha, max atom move = 1 1.2639e-11 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.776 | 1.776 | 1.776 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048316 | 0.048316 | 0.048316 | 0.0 | 2.52 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.02 Other | | 0.08992 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11871 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11871 -491.5047 -491.5047 -1.0080569e-05 -0.00011824793 2.8944086e-05 5.9062138e-05 -491.5047 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: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 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 : 11871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11871 -491.5047 -491.5047 -1.0080569e-05 -0.00011824793 2.8944086e-05 5.9062138e-05 -491.5047 0 11900 -491.5047 -491.5047 0.00012675329 0.00038704764 -0.0017803087 0.001773521 -491.5047 0 12000 -491.5047 -491.5047 1.8492033e-08 1.2707645e-07 -1.640036e-07 9.2403256e-08 -491.5047 0 12033 -491.5047 -491.5047 -2.2097369e-08 -1.6528354e-09 3.2456538e-09 -6.7884927e-08 -491.5047 0 Loop time of 2.07632 on 1 procs for 162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -491.504695652 -491.504695652 -491.504695652 Force two-norm initial, final = 1.01287e-05 6.00169e-11 Force max component initial, final = 3.6227e-06 5.37388e-11 Final line search alpha, max atom move = 1 5.37388e-11 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9493 | 1.9493 | 1.9493 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 1.21 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.02 Other | | 0.1015 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:42 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 ***********************************************************